Results from an EMSL Arrows Calculation
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##################### start nwoutput #######################
nwout file for Id=41923
bylaska@archive.emsl.pnl.gov:chemdb2/14/28/pspw-pbe-C5H10N2O3-70298.out-2017-4-8-10:56:50
argument 1 = /home/bylaska/SNWC/tntjob_70298/pspw-C5H10N2O3-71296-2017-4-2-22:55:41.nw
============================== echo of input deck ==============================
permanent_dir /home/bylaska/SNWC/tntjob_70298
title "swnc: ovb theory=pspw xc=pbe formula=C5H10N2O3 charge=0 mult=1 machinejob:arrow4 "
#vtag= osmiles:C(CC(=O)N)C(C(=O)O)N:osmiles
echo
start pspw-pbe-C5H10N2O3-70298
memory 1900 mb
charge 0
geometry units angstroms print xyz noautosym
C 1.55492 -0.42660 -0.04324
C 0.88211 -1.77584 -0.28620
C 1.23933 -2.79452 0.76550
O 2.24142 -3.48702 0.64831
N 0.42285 -2.84124 1.85544
C 3.09307 -0.42378 0.04907
C 3.80168 -0.87163 -1.24757
O 4.48318 -0.11486 -1.94864
O 3.66122 -2.17837 -1.54694
N 3.49586 0.97664 0.36440
H 1.14846 -0.00696 0.88732
H 1.24005 0.24326 -0.85391
H 1.15510 -2.18737 -1.26319
H -0.20508 -1.65095 -0.31174
H -0.41146 -2.27871 1.94758
H 0.61612 -3.52181 2.57939
H 3.45549 -1.04944 0.87125
H 3.23005 -2.73332 -0.85176
H 3.20444 1.57256 -0.41698
H 4.51868 1.02596 0.31087
end
nwpw
cutoff 50.0
mult 1
xc pbe96
lmbfgs
end
nwpw
simulation_cell
fcc 38.0
boundary_conditions aperiodic
end
end
driver; maxiter 50; clear; end
task pspw optimize ignore
task pspw freq numerical
### Generating HOMO and LUMO Gaussian cube files ###
nwpw
virtual 8
dplot
orbital 1 homo-restricted.cube
end
end
task pspw energy ignore
task pspw pspw_dplot
nwpw
dplot
vectors pspw-pbe-C5H10N2O3-70298.emovecs
orbital 1 lumo-restricted.cube
end
end
task pspw pspw_dplot
================================================================================
Northwest Computational Chemistry Package (NWChem) 6.6
------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2015
Pacific Northwest National Laboratory
Battelle Memorial Institute
NWChem is an open-source computational chemistry package
distributed under the terms of the
Educational Community License (ECL) 2.0
A copy of the license is included with this distribution
in the LICENSE.TXT file
ACKNOWLEDGMENT
--------------
This software and its documentation were developed at the
EMSL at Pacific Northwest National Laboratory, a multiprogram
national laboratory, operated for the U.S. Department of Energy
by Battelle under Contract Number DE-AC05-76RL01830. Support
for this work was provided by the Department of Energy Office
of Biological and Environmental Research, Office of Basic
Energy Sciences, and the Office of Advanced Scientific Computing.
Job information
---------------
hostname = arrow4
program = /home/bylaska/bin/nwchem
date = Sat Apr 8 07:01:28 2017
compiled = Thu_Mar_02_15:15:38_2017
source = /home/bylaska/nwchem-releases/nwchem
nwchem branch = Development
nwchem revision = 29081
ga revision = 10752
input = /home/bylaska/SNWC/tntjob_70298/pspw-C5H10N2O3-71296-2017-4-2-22:55:41.nw
prefix = pspw-pbe-C5H10N2O3-70298.
data base = /home/bylaska/SNWC/tntjob_70298/pspw-pbe-C5H10N2O3-70298.db
status = startup
nproc = 32
time left = -1s
Memory information
------------------
heap = 62259198 doubles = 475.0 Mbytes
stack = 62259195 doubles = 475.0 Mbytes
global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack)
total = 249036793 doubles = 1900.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = /home/bylaska/SNWC/tntjob_70298
0 scratch = .
NWChem Input Module
-------------------
swnc: ovb theory=pspw xc=pbe formula=C5H10N2O3 charge=0 mult=1 machinejob:arrow4
--------------------------------------------------------------------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
Geometry "geometry" -> ""
-------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.90528564 0.95333846 0.07105603
2 C 6.0000 -1.57809564 -0.39590154 -0.17190397
3 C 6.0000 -1.22087564 -1.41458154 0.87979603
4 O 8.0000 -0.21878564 -2.10708154 0.76260603
5 N 7.0000 -2.03735564 -1.46130154 1.96973603
6 C 6.0000 0.63286436 0.95615846 0.16336603
7 C 6.0000 1.34147436 0.50830846 -1.13327397
8 O 8.0000 2.02297436 1.26507846 -1.83434397
9 O 8.0000 1.20101436 -0.79843154 -1.43264397
10 N 7.0000 1.03565436 2.35657846 0.47869603
11 H 1.0000 -1.31174564 1.37297846 1.00161603
12 H 1.0000 -1.22015564 1.62319846 -0.73961397
13 H 1.0000 -1.30510564 -0.80743154 -1.14889397
14 H 1.0000 -2.66528564 -0.27101154 -0.19744397
15 H 1.0000 -2.87166564 -0.89877154 2.06187603
16 H 1.0000 -1.84408564 -2.14187154 2.69368603
17 H 1.0000 0.99528436 0.33049846 0.98554603
18 H 1.0000 0.76984436 -1.35338154 -0.73746397
19 H 1.0000 0.74423436 2.95249846 -0.30268397
20 H 1.0000 2.05847436 2.40589846 0.42516603
Atomic Mass
-----------
C 12.000000
O 15.994910
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 563.2272749492
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 1.52714
2 Stretch 1 6 1.54092
3 Stretch 1 11 1.09875
4 Stretch 1 12 1.09774
5 Stretch 2 3 1.50711
6 Stretch 2 13 1.09471
7 Stretch 2 14 1.09464
8 Stretch 3 4 1.22371
9 Stretch 3 5 1.36264
10 Stretch 5 15 1.01045
11 Stretch 5 16 1.01224
12 Stretch 6 7 1.54401
13 Stretch 6 10 1.49092
14 Stretch 6 17 1.09489
15 Stretch 7 8 1.23638
16 Stretch 7 9 1.34793
17 Stretch 9 18 0.98851
18 Stretch 10 19 1.02499
19 Stretch 10 20 1.02541
20 Bend 1 2 3 112.44098
21 Bend 1 2 13 111.36174
22 Bend 1 2 14 109.90623
23 Bend 1 6 7 114.03389
24 Bend 1 6 10 106.50297
25 Bend 1 6 17 111.98447
26 Bend 2 1 6 116.80303
27 Bend 2 1 11 108.01081
28 Bend 2 1 12 107.17377
29 Bend 2 3 4 120.64846
30 Bend 2 3 5 116.06076
31 Bend 3 2 13 108.03409
32 Bend 3 2 14 109.19648
33 Bend 3 5 15 123.27045
34 Bend 3 5 16 118.73194
35 Bend 4 3 5 123.22098
36 Bend 6 1 11 108.53175
37 Bend 6 1 12 109.23485
38 Bend 6 7 8 123.47811
39 Bend 6 7 9 114.82711
40 Bend 6 10 19 107.94213
41 Bend 6 10 20 107.67500
42 Bend 7 6 10 109.03075
43 Bend 7 6 17 108.23736
44 Bend 7 9 18 115.69021
45 Bend 8 7 9 121.66024
46 Bend 10 6 17 106.76834
47 Bend 11 1 12 106.63537
48 Bend 13 2 14 105.64896
49 Bend 15 5 16 117.82252
50 Bend 19 10 20 102.46470
51 Torsion 1 2 3 4 -87.10503
52 Torsion 1 2 3 5 89.95286
53 Torsion 1 6 7 8 112.59624
54 Torsion 1 6 7 9 -69.51341
55 Torsion 1 6 10 19 -62.87326
56 Torsion 1 6 10 20 -172.82903
57 Torsion 2 1 6 7 62.90179
58 Torsion 2 1 6 10 -176.80098
59 Torsion 2 1 6 17 -60.43514
60 Torsion 2 3 5 15 3.86681
61 Torsion 2 3 5 16 178.94770
62 Torsion 3 2 1 6 57.00131
63 Torsion 3 2 1 11 -65.59327
64 Torsion 3 2 1 12 179.85214
65 Torsion 4 3 2 13 36.18834
66 Torsion 4 3 2 14 150.62815
67 Torsion 4 3 5 15 -179.15889
68 Torsion 4 3 5 16 -4.07800
69 Torsion 5 3 2 13 -146.75377
70 Torsion 5 3 2 14 -32.31396
71 Torsion 6 1 2 13 -64.41104
72 Torsion 6 1 2 14 178.86578
73 Torsion 6 7 9 18 -7.97643
74 Torsion 7 6 1 11 -174.77403
75 Torsion 7 6 1 12 -58.87736
76 Torsion 7 6 10 19 60.59853
77 Torsion 7 6 10 20 -49.35724
78 Torsion 8 7 6 10 -6.27408
79 Torsion 8 7 6 17 -122.05806
80 Torsion 8 7 9 18 169.95626
81 Torsion 9 7 6 10 171.61626
82 Torsion 9 7 6 17 55.83228
83 Torsion 10 6 1 11 -54.47680
84 Torsion 10 6 1 12 61.41986
85 Torsion 11 1 2 13 172.99438
86 Torsion 11 1 2 14 56.27121
87 Torsion 11 1 6 17 61.88904
88 Torsion 12 1 2 13 58.43979
89 Torsion 12 1 2 14 -58.28339
90 Torsion 12 1 6 17 177.78570
91 Torsion 17 6 10 19 177.32179
92 Torsion 17 6 10 20 67.36602
XYZ format geometry
-------------------
20
geometry
C -0.90528564 0.95333846 0.07105603
C -1.57809564 -0.39590154 -0.17190397
C -1.22087564 -1.41458154 0.87979603
O -0.21878564 -2.10708154 0.76260603
N -2.03735564 -1.46130154 1.96973603
C 0.63286436 0.95615846 0.16336603
C 1.34147436 0.50830846 -1.13327397
O 2.02297436 1.26507846 -1.83434397
O 1.20101436 -0.79843154 -1.43264397
N 1.03565436 2.35657846 0.47869603
H -1.31174564 1.37297846 1.00161603
H -1.22015564 1.62319846 -0.73961397
H -1.30510564 -0.80743154 -1.14889397
H -2.66528564 -0.27101154 -0.19744397
H -2.87166564 -0.89877154 2.06187603
H -1.84408564 -2.14187154 2.69368603
H 0.99528436 0.33049846 0.98554603
H 0.76984436 -1.35338154 -0.73746397
H 0.74423436 2.95249846 -0.30268397
H 2.05847436 2.40589846 0.42516603
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.88587 | 1.52714
3 C | 2 C | 2.84803 | 1.50711
4 O | 3 C | 2.31248 | 1.22371
5 N | 3 C | 2.57502 | 1.36264
6 C | 1 C | 2.91192 | 1.54092
7 C | 6 C | 2.91776 | 1.54401
8 O | 7 C | 2.33642 | 1.23638
9 O | 7 C | 2.54722 | 1.34793
10 N | 6 C | 2.81743 | 1.49092
11 H | 1 C | 2.07633 | 1.09875
12 H | 1 C | 2.07443 | 1.09774
13 H | 2 C | 2.06870 | 1.09471
14 H | 2 C | 2.06857 | 1.09464
15 H | 5 N | 1.90947 | 1.01045
16 H | 5 N | 1.91286 | 1.01224
17 H | 6 C | 2.06904 | 1.09489
18 H | 9 O | 1.86801 | 0.98851
19 H | 10 N | 1.93695 | 1.02499
20 H | 10 N | 1.93774 | 1.02541
------------------------------------------------------------------------------
number of included internuclear distances: 19
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 C | 6 C | 116.80
2 C | 1 C | 11 H | 108.01
2 C | 1 C | 12 H | 107.17
6 C | 1 C | 11 H | 108.53
6 C | 1 C | 12 H | 109.23
11 H | 1 C | 12 H | 106.64
1 C | 2 C | 3 C | 112.44
1 C | 2 C | 13 H | 111.36
1 C | 2 C | 14 H | 109.91
3 C | 2 C | 13 H | 108.03
3 C | 2 C | 14 H | 109.20
13 H | 2 C | 14 H | 105.65
2 C | 3 C | 4 O | 120.65
2 C | 3 C | 5 N | 116.06
4 O | 3 C | 5 N | 123.22
3 C | 5 N | 15 H | 123.27
3 C | 5 N | 16 H | 118.73
15 H | 5 N | 16 H | 117.82
1 C | 6 C | 7 C | 114.03
1 C | 6 C | 10 N | 106.50
1 C | 6 C | 17 H | 111.98
7 C | 6 C | 10 N | 109.03
7 C | 6 C | 17 H | 108.24
10 N | 6 C | 17 H | 106.77
6 C | 7 C | 8 O | 123.48
6 C | 7 C | 9 O | 114.83
8 O | 7 C | 9 O | 121.66
7 C | 9 O | 18 H | 115.69
6 C | 10 N | 19 H | 107.94
6 C | 10 N | 20 H | 107.68
19 H | 10 N | 20 H | 102.46
------------------------------------------------------------------------------
number of included internuclear angles: 31
==============================================================================
Deleted DRIVER restart files
NWChem Geometry Optimization
----------------------------
swnc: ovb theory=pspw xc=pbe formula=C5H10N2O3 charge=0 mult=1 machinejob:arrow4
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
Variables with the same non-blank name are constrained to be equal
Using diagonal initial Hessian
Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10
--------
Step 0
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.90528564 0.95333846 0.07105603
2 C 6.0000 -1.57809564 -0.39590154 -0.17190397
3 C 6.0000 -1.22087564 -1.41458154 0.87979603
4 O 8.0000 -0.21878564 -2.10708154 0.76260603
5 N 7.0000 -2.03735564 -1.46130154 1.96973603
6 C 6.0000 0.63286436 0.95615846 0.16336603
7 C 6.0000 1.34147436 0.50830846 -1.13327397
8 O 8.0000 2.02297436 1.26507846 -1.83434397
9 O 8.0000 1.20101436 -0.79843154 -1.43264397
10 N 7.0000 1.03565436 2.35657846 0.47869603
11 H 1.0000 -1.31174564 1.37297846 1.00161603
12 H 1.0000 -1.22015564 1.62319846 -0.73961397
13 H 1.0000 -1.30510564 -0.80743154 -1.14889397
14 H 1.0000 -2.66528564 -0.27101154 -0.19744397
15 H 1.0000 -2.87166564 -0.89877154 2.06187603
16 H 1.0000 -1.84408564 -2.14187154 2.69368603
17 H 1.0000 0.99528436 0.33049846 0.98554603
18 H 1.0000 0.76984436 -1.35338154 -0.73746397
19 H 1.0000 0.74423436 2.95249846 -0.30268397
20 H 1.0000 2.05847436 2.40589846 0.42516603
Atomic Mass
-----------
C 12.000000
O 15.994910
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 563.2272749492
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 Apr 8 07:01:31 2017 <<<
================ input data ========================
library name resolved from: compiled reference
NWCHEM_NWPW_LIBRARY set to:
Generating 1d pseudopotential for C
Generated formatted_filename: /home/bylaska/SNWC/tntjob_70298/C.vpp
library name resolved from: compiled reference
NWCHEM_NWPW_LIBRARY set to:
Generating 1d pseudopotential for O
Generated formatted_filename: /home/bylaska/SNWC/tntjob_70298/O.vpp
library name resolved from: compiled reference
NWCHEM_NWPW_LIBRARY set to:
Generating 1d pseudopotential for N
Generated formatted_filename: /home/bylaska/SNWC/tntjob_70298/N.vpp
library name resolved from: compiled reference
NWCHEM_NWPW_LIBRARY set to:
Generating 1d pseudopotential for H
Generated formatted_filename: /home/bylaska/SNWC/tntjob_70298/H.vpp
random planewave guess, initial psi:pspw-pbe-C5H10N2O3-70298.movecs
- spin, nalpha, nbeta: 1 29 0
input psi filename:/home/bylaska/SNWC/tntjob_70298/pspw-pbe-C5H10N2O3-70298.movecs
Warning - Gram-Schmidt being performed on psi: 29.000000000000000 19.547226324334279 29.000000000000000 9.4527736756657212
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
3: 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
aperiodic cutoff radius : 1.000
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
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 5 O : 3 N : 2 H : 10
number of electrons: spin up= 29 ( 29 per task) down= 29 ( 29 per task) (Fourier space)
number of orbitals : spin up= 29 ( 29 per task) down= 29 ( 29 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff= 25.000 fft= 50x 50x 50( 34894 waves 1090 per task)
wavefnc cutoff= 12.500 fft= 50x 50x 50( 14406 waves 450 per task)
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Sat Apr 8 07:01:37 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
- 15 steepest descent iterations performed
10 -0.9609293124E+02 -0.11172E+01 0.10864E+02
- 10 steepest descent iterations performed
20 -0.9975414339E+02 -0.72040E-01 0.10862E+00
- 10 steepest descent iterations performed
30 -0.9992737663E+02 -0.10735E-02 0.50140E-02
40 -0.9993002469E+02 -0.14561E-04 0.47545E-04
50 -0.9993004869E+02 -0.18184E-06 0.17023E-06
60 -0.9993004887E+02 -0.65619E-07 0.10182E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Apr 8 07:01:50 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 29.00000 down= 29.00000 (real space)
total energy : -0.9993004887E+02 ( -0.49965E+01/ion)
total orbital energy: -0.2981177068E+02 ( -0.10280E+01/electron)
hartree energy : 0.3879849272E+03 ( 0.13379E+02/electron)
exc-corr energy : -0.2738197531E+02 ( -0.94421E+00/electron)
ion-ion energy : 0.3096974333E+03 ( 0.15485E+02/ion)
kinetic (planewave) : 0.6582518320E+02 ( 0.22698E+01/electron)
V_local (planewave) : -0.8358850971E+03 ( -0.28824E+02/electron)
V_nl (planewave) : -0.1705201272E+00 ( -0.58800E-02/electron)
V_Coul (planewave) : 0.7759698545E+03 ( 0.26758E+02/electron)
V_xc. (planewave) : -0.3555119109E+02 ( -0.12259E+01/electron)
Virial Coefficient : -0.1452893091E+01
orbital energies:
-0.2106959E+00 ( -5.733eV)
-0.2202612E+00 ( -5.994eV)
-0.2415238E+00 ( -6.572eV)
-0.2594878E+00 ( -7.061eV)
-0.2613268E+00 ( -7.111eV)
-0.3216290E+00 ( -8.752eV)
-0.3229038E+00 ( -8.787eV)
-0.3363259E+00 ( -9.152eV)
-0.3510770E+00 ( -9.553eV)
-0.3681797E+00 ( -10.019eV)
-0.3778608E+00 ( -10.282eV)
-0.3908459E+00 ( -10.636eV)
-0.4031291E+00 ( -10.970eV)
-0.4191047E+00 ( -11.405eV)
-0.4275282E+00 ( -11.634eV)
-0.4521540E+00 ( -12.304eV)
-0.4678464E+00 ( -12.731eV)
-0.4818306E+00 ( -13.111eV)
-0.5175953E+00 ( -14.085eV)
-0.5621350E+00 ( -15.297eV)
-0.5673376E+00 ( -15.438eV)
-0.6070268E+00 ( -16.518eV)
-0.6638506E+00 ( -18.064eV)
-0.7480508E+00 ( -20.356eV)
-0.8455518E+00 ( -23.009eV)
-0.9035526E+00 ( -24.587eV)
-0.1018608E+01 ( -27.718eV)
-0.1068978E+01 ( -29.089eV)
-0.1089488E+01 ( -29.647eV)
Total PSPW energy : -0.9993004887E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.0165, 0.0145, -0.0045 )
spin down ( 0.0165, 0.0145, -0.0045 )
total ( 0.0165, 0.0145, -0.0045 )
ionic ( -0.0178, 0.0090, 0.0161 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -1.9885, -0.3206, 1.1964 ) au
|mu| = 2.3427 au, 5.9543 Debye
output psi filename:/home/bylaska/SNWC/tntjob_70298/pspw-pbe-C5H10N2O3-70298.movecs
== Timing ==
cputime in seconds
prologue : 0.671942E+01
main loop : 0.133494E+02
epilogue : 0.363563E+00
total : 0.204324E+02
cputime/step: 0.884067E-01 ( 151 evalulations, 52 linesearches)
Time spent doing total step percent
total time : 0.204674E+02 0.135546E+00 100.0 %
i/o time : 0.523900E+01 0.346954E-01 25.6 %
FFTs : 0.264251E+01 0.175000E-01 12.9 %
dot products : 0.826589E+00 0.547410E-02 4.0 %
geodesic : 0.134192E+01 0.888692E-02 6.6 %
fmf_dgemm : 0.824441E+00 0.545987E-02 4.0 %
m_diagonalize : 0.404575E-01 0.267930E-03 0.2 %
exchange correlation : 0.173306E+01 0.114772E-01 8.5 %
local pseudopotentials : 0.401959E-01 0.266198E-03 0.2 %
non-local pseudopotentials : 0.133005E+01 0.880827E-02 6.5 %
structure factors : 0.302171E-01 0.200113E-03 0.1 %
phase factors : 0.679483E-04 0.449989E-06 0.0 %
masking and packing : 0.192964E+01 0.127791E-01 9.4 %
queue fft : 0.608655E+01 0.403082E-01 29.7 %
queue fft (serial) : 0.154219E+01 0.102132E-01 7.5 %
queue fft (message passing): 0.447152E+01 0.296127E-01 21.8 %
non-local psp FFM : 0.430549E+00 0.285131E-02 2.1 %
non-local psp FMF : 0.859576E+00 0.569256E-02 4.2 %
non-local psp FFM A : 0.165283E-01 0.109459E-03 0.1 %
non-local psp FFM B : 0.318664E+00 0.211036E-02 1.6 %
>>> JOB COMPLETED AT Sat Apr 8 07:01:51 2017 <<<
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Sat Apr 8 07:01:51 2017 <<<
================ input data ========================
pseudopotential is not correctly formatted:C.vpp
Generated formatted_filename: /home/bylaska/SNWC/tntjob_70298/C.vpp
pseudopotential is not correctly formatted:O.vpp
Generated formatted_filename: /home/bylaska/SNWC/tntjob_70298/O.vpp
pseudopotential is not correctly formatted:N.vpp
Generated formatted_filename: /home/bylaska/SNWC/tntjob_70298/N.vpp
pseudopotential is not correctly formatted:H.vpp
Generated formatted_filename: /home/bylaska/SNWC/tntjob_70298/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-C5H10N2O3-70298.movecs
new_filename: pspw-pbe-C5H10N2O3-70298.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
input psi filename:/home/bylaska/SNWC/tntjob_70298/pspw-pbe-C5H10N2O3-70298.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
3: 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
aperiodic cutoff radius : 1.000
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
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 5 O : 3 N : 2 H : 10
number of electrons: spin up= 29 ( 29 per task) down= 29 ( 29 per task) (Fourier space)
number of orbitals : spin up= 29 ( 29 per task) down= 29 ( 29 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff= 50.000 fft= 72x 72x 72( 101771 waves 3180 per task)
wavefnc cutoff= 25.000 fft= 72x 72x 72( 40966 waves 1280 per task)
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Sat Apr 8 07:02:20 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1022055239E+03 -0.78156E-03 0.23383E+00
20 -0.1022070688E+03 -0.17858E-04 0.64166E-04
30 -0.1022071153E+03 -0.75143E-06 0.15198E-05
40 -0.1022071171E+03 -0.77630E-07 0.20443E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Apr 8 07:02:39 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 29.00000 down= 29.00000 (real space)
total energy : -0.1022071171E+03 ( -0.51104E+01/ion)
total orbital energy: -0.2910211235E+02 ( -0.10035E+01/electron)
hartree energy : 0.3911290777E+03 ( 0.13487E+02/electron)
exc-corr energy : -0.2789501986E+02 ( -0.96190E+00/electron)
ion-ion energy : 0.3096974333E+03 ( 0.15485E+02/ion)
kinetic (planewave) : 0.7274701941E+02 ( 0.25085E+01/electron)
V_local (planewave) : -0.8436551467E+03 ( -0.29092E+02/electron)
V_nl (planewave) : -0.4230480886E+01 ( -0.14588E+00/electron)
V_Coul (planewave) : 0.7822581555E+03 ( 0.26974E+02/electron)
V_xc. (planewave) : -0.3622165961E+02 ( -0.12490E+01/electron)
Virial Coefficient : -0.1400045426E+01
orbital energies:
-0.2131467E+00 ( -5.800eV)
-0.2283102E+00 ( -6.213eV)
-0.2489886E+00 ( -6.775eV)
-0.2719332E+00 ( -7.400eV)
-0.2725229E+00 ( -7.416eV)
-0.3223576E+00 ( -8.772eV)
-0.3267716E+00 ( -8.892eV)
-0.3392943E+00 ( -9.233eV)
-0.3496683E+00 ( -9.515eV)
-0.3692932E+00 ( -10.049eV)
-0.3787153E+00 ( -10.305eV)
-0.3901628E+00 ( -10.617eV)
-0.3967961E+00 ( -10.797eV)
-0.4146311E+00 ( -11.283eV)
-0.4183068E+00 ( -11.383eV)
-0.4517573E+00 ( -12.293eV)
-0.4628585E+00 ( -12.595eV)
-0.4791640E+00 ( -13.039eV)
-0.5189498E+00 ( -14.121eV)
-0.5554666E+00 ( -15.115eV)
-0.5614814E+00 ( -15.279eV)
-0.5968060E+00 ( -16.240eV)
-0.6533326E+00 ( -17.778eV)
-0.7399358E+00 ( -20.135eV)
-0.8159419E+00 ( -22.203eV)
-0.8627817E+00 ( -23.478eV)
-0.9225928E+00 ( -25.105eV)
-0.9871756E+00 ( -26.863eV)
-0.1001913E+01 ( -27.264eV)
Total PSPW energy : -0.1022071171E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.0214, 0.0141, -0.0080 )
spin down ( 0.0214, 0.0141, -0.0080 )
total ( 0.0214, 0.0141, -0.0080 )
ionic ( -0.0178, 0.0090, 0.0161 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -2.2766, -0.2954, 1.3969 ) au
|mu| = 2.6873 au, 6.8300 Debye
output psi filename:/home/bylaska/SNWC/tntjob_70298/pspw-pbe-C5H10N2O3-70298.movecs
== Timing ==
cputime in seconds
prologue : 0.288794E+02
main loop : 0.188661E+02
epilogue : 0.961570E+00
total : 0.487070E+02
cputime/step: 0.227302E+00 ( 83 evalulations, 37 linesearches)
Time spent doing total step percent
total time : 0.487438E+02 0.587275E+00 100.0 %
i/o time : 0.121365E+02 0.146223E+00 24.9 %
FFTs : 0.394204E+01 0.474945E-01 8.1 %
dot products : 0.944121E+00 0.113750E-01 1.9 %
geodesic : 0.240864E+01 0.290198E-01 4.9 %
fmf_dgemm : 0.186301E+01 0.224460E-01 3.8 %
m_diagonalize : 0.314822E-01 0.379304E-03 0.1 %
exchange correlation : 0.219785E+01 0.264801E-01 4.5 %
local pseudopotentials : 0.115704E+00 0.139402E-02 0.2 %
non-local pseudopotentials : 0.248755E+01 0.299705E-01 5.1 %
structure factors : 0.447690E-01 0.539386E-03 0.1 %
phase factors : 0.104904E-03 0.126391E-05 0.0 %
masking and packing : 0.179520E+01 0.216289E-01 3.7 %
queue fft : 0.710785E+01 0.856368E-01 14.6 %
queue fft (serial) : 0.254664E+01 0.306825E-01 5.2 %
queue fft (message passing): 0.445532E+01 0.536785E-01 9.1 %
non-local psp FFM : 0.603146E+00 0.726682E-02 1.2 %
non-local psp FMF : 0.183145E+01 0.220656E-01 3.8 %
non-local psp FFM A : 0.254438E-01 0.306552E-03 0.1 %
non-local psp FFM B : 0.496339E+00 0.597999E-02 1.0 %
>>> JOB COMPLETED AT Sat Apr 8 07:02:40 2017 <<<
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Sat Apr 8 07:02:40 2017 <<<
================ input data ========================
pseudopotential is not correctly formatted:C.vpp
Generated formatted_filename: /home/bylaska/SNWC/tntjob_70298/C.vpp
pseudopotential is not correctly formatted:O.vpp
Generated formatted_filename: /home/bylaska/SNWC/tntjob_70298/O.vpp
pseudopotential is not correctly formatted:N.vpp
Generated formatted_filename: /home/bylaska/SNWC/tntjob_70298/N.vpp
pseudopotential is not correctly formatted:H.vpp
Generated formatted_filename: /home/bylaska/SNWC/tntjob_70298/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-C5H10N2O3-70298.movecs
new_filename: pspw-pbe-C5H10N2O3-70298.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
input psi filename:/home/bylaska/SNWC/tntjob_70298/pspw-pbe-C5H10N2O3-70298.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
3: 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
aperiodic cutoff radius : 1.000
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
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 5 O : 3 N : 2 H : 10
number of electrons: spin up= 29 ( 29 per task) down= 29 ( 29 per task) (Fourier space)
number of orbitals : spin up= 29 ( 29 per task) down= 29 ( 29 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff= 75.000 fft= 90x 90x 90( 192337 waves 6010 per task)
wavefnc cutoff= 37.500 fft= 90x 90x 90( 75079 waves 2346 per task)
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Sat Apr 8 07:03:23 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1022806717E+03 -0.55858E-05 0.98173E-03
20 -0.1022806836E+03 -0.20313E-06 0.33523E-06
30 -0.1022806839E+03 -0.83664E-07 0.30888E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Apr 8 07:03:45 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 29.00000 down= 29.00000 (real space)
total energy : -0.1022806839E+03 ( -0.51140E+01/ion)
total orbital energy: -0.2903843512E+02 ( -0.10013E+01/electron)
hartree energy : 0.3912677486E+03 ( 0.13492E+02/electron)
exc-corr energy : -0.2790881395E+02 ( -0.96237E+00/electron)
ion-ion energy : 0.3096974333E+03 ( 0.15485E+02/ion)
kinetic (planewave) : 0.7298419324E+02 ( 0.25167E+01/electron)
V_local (planewave) : -0.8439243758E+03 ( -0.29101E+02/electron)
V_nl (planewave) : -0.4396869206E+01 ( -0.15162E+00/electron)
V_Coul (planewave) : 0.7825354971E+03 ( 0.26984E+02/electron)
V_xc. (planewave) : -0.3623688046E+02 ( -0.12495E+01/electron)
Virial Coefficient : -0.1397872934E+01
orbital energies:
-0.2122761E+00 ( -5.776eV)
-0.2272164E+00 ( -6.183eV)
-0.2480215E+00 ( -6.749eV)
-0.2711994E+00 ( -7.380eV)
-0.2719242E+00 ( -7.399eV)
-0.3215809E+00 ( -8.751eV)
-0.3262914E+00 ( -8.879eV)
-0.3387957E+00 ( -9.219eV)
-0.3488931E+00 ( -9.494eV)
-0.3685781E+00 ( -10.030eV)
-0.3779462E+00 ( -10.285eV)
-0.3893683E+00 ( -10.595eV)
-0.3958505E+00 ( -10.772eV)
-0.4138457E+00 ( -11.261eV)
-0.4174152E+00 ( -11.359eV)
-0.4510414E+00 ( -12.274eV)
-0.4620853E+00 ( -12.574eV)
-0.4783630E+00 ( -13.017eV)
-0.5184793E+00 ( -14.109eV)
-0.5542983E+00 ( -15.083eV)
-0.5606414E+00 ( -15.256eV)
-0.5955621E+00 ( -16.206eV)
-0.6519952E+00 ( -17.742eV)
-0.7385361E+00 ( -20.097eV)
-0.8144118E+00 ( -22.161eV)
-0.8613811E+00 ( -23.440eV)
-0.9194972E+00 ( -25.021eV)
-0.9846746E+00 ( -26.795eV)
-0.9990478E+00 ( -27.186eV)
Total PSPW energy : -0.1022806839E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.0213, 0.0142, -0.0080 )
spin down ( 0.0213, 0.0142, -0.0080 )
total ( 0.0213, 0.0142, -0.0080 )
ionic ( -0.0178, 0.0090, 0.0161 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -2.2706, -0.3040, 1.3956 ) au
|mu| = 2.6825 au, 6.8178 Debye
output psi filename:/home/bylaska/SNWC/tntjob_70298/pspw-pbe-C5H10N2O3-70298.movecs
== Timing ==
cputime in seconds
prologue : 0.429971E+02
main loop : 0.225197E+02
epilogue : 0.231292E+01
total : 0.678297E+02
cputime/step: 0.417031E+00 ( 54 evalulations, 23 linesearches)
Time spent doing total step percent
total time : 0.678655E+02 0.125677E+01 100.0 %
i/o time : 0.245810E+02 0.455203E+00 36.2 %
FFTs : 0.523118E+01 0.968738E-01 7.7 %
dot products : 0.132154E+01 0.244730E-01 1.9 %
geodesic : 0.241539E+01 0.447294E-01 3.6 %
fmf_dgemm : 0.202147E+01 0.374346E-01 3.0 %
m_diagonalize : 0.190759E-01 0.353257E-03 0.0 %
exchange correlation : 0.270236E+01 0.500437E-01 4.0 %
local pseudopotentials : 0.226880E+00 0.420148E-02 0.3 %
non-local pseudopotentials : 0.280020E+01 0.518555E-01 4.1 %
structure factors : 0.577588E-01 0.106961E-02 0.1 %
phase factors : 0.133990E-03 0.248130E-05 0.0 %
masking and packing : 0.193574E+01 0.358470E-01 2.9 %
queue fft : 0.813413E+01 0.150632E+00 12.0 %
queue fft (serial) : 0.325118E+01 0.602070E-01 4.8 %
queue fft (message passing): 0.471641E+01 0.873409E-01 6.9 %
non-local psp FFM : 0.955999E+00 0.177037E-01 1.4 %
non-local psp FMF : 0.177030E+01 0.327833E-01 2.6 %
non-local psp FFM A : 0.383615E-01 0.710398E-03 0.1 %
non-local psp FFM B : 0.714752E+00 0.132361E-01 1.1 %
>>> JOB COMPLETED AT Sat Apr 8 07:03:48 2017 <<<
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Sat Apr 8 07:03:48 2017 <<<
================ input data ========================
pseudopotential is not correctly formatted:C.vpp
Generated formatted_filename: /home/bylaska/SNWC/tntjob_70298/C.vpp
pseudopotential is not correctly formatted:O.vpp
Generated formatted_filename: /home/bylaska/SNWC/tntjob_70298/O.vpp
pseudopotential is not correctly formatted:N.vpp
Generated formatted_filename: /home/bylaska/SNWC/tntjob_70298/N.vpp
pseudopotential is not correctly formatted:H.vpp
Generated formatted_filename: /home/bylaska/SNWC/tntjob_70298/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-C5H10N2O3-70298.movecs
new_filename: pspw-pbe-C5H10N2O3-70298.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
input psi filename:/home/bylaska/SNWC/tntjob_70298/pspw-pbe-C5H10N2O3-70298.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
3: 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
aperiodic cutoff radius : 1.000
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
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 5 O : 3 N : 2 H : 10
number of electrons: spin up= 29 ( 29 per task) down= 29 ( 29 per task) (Fourier space)
number of orbitals : spin up= 29 ( 29 per task) down= 29 ( 29 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Sat Apr 8 07:04:43 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1023262170E+03 -0.11564E-05 0.92430E-03
20 -0.1023262194E+03 -0.88746E-07 0.58835E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Apr 8 07:05:09 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 29.00000 down= 29.00000 (real space)
total energy : -0.1023262194E+03 ( -0.51163E+01/ion)
total orbital energy: -0.2903034882E+02 ( -0.10010E+01/electron)
hartree energy : 0.3913244068E+03 ( 0.13494E+02/electron)
exc-corr energy : -0.2792480434E+02 ( -0.96292E+00/electron)
ion-ion energy : 0.3096974333E+03 ( 0.15485E+02/ion)
kinetic (planewave) : 0.7312857901E+02 ( 0.25217E+01/electron)
V_local (planewave) : -0.8440676028E+03 ( -0.29106E+02/electron)
V_nl (planewave) : -0.4484231437E+01 ( -0.15463E+00/electron)
V_Coul (planewave) : 0.7826488137E+03 ( 0.26988E+02/electron)
V_xc. (planewave) : -0.3625590732E+02 ( -0.12502E+01/electron)
Virial Coefficient : -0.1396976794E+01
orbital energies:
-0.2124222E+00 ( -5.780eV)
-0.2273779E+00 ( -6.187eV)
-0.2483257E+00 ( -6.757eV)
-0.2715150E+00 ( -7.388eV)
-0.2722619E+00 ( -7.409eV)
-0.3216798E+00 ( -8.753eV)
-0.3264126E+00 ( -8.882eV)
-0.3389096E+00 ( -9.222eV)
-0.3489636E+00 ( -9.496eV)
-0.3686642E+00 ( -10.032eV)
-0.3780500E+00 ( -10.287eV)
-0.3894043E+00 ( -10.596eV)
-0.3958018E+00 ( -10.770eV)
-0.4138144E+00 ( -11.261eV)
-0.4173671E+00 ( -11.357eV)
-0.4510819E+00 ( -12.275eV)
-0.4620444E+00 ( -12.573eV)
-0.4783944E+00 ( -13.018eV)
-0.5185886E+00 ( -14.112eV)
-0.5543137E+00 ( -15.084eV)
-0.5606474E+00 ( -15.256eV)
-0.5954122E+00 ( -16.202eV)
-0.6518100E+00 ( -17.737eV)
-0.7383660E+00 ( -20.092eV)
-0.8138856E+00 ( -22.147eV)
-0.8605994E+00 ( -23.418eV)
-0.9179985E+00 ( -24.980eV)
-0.9833652E+00 ( -26.759eV)
-0.9976968E+00 ( -27.149eV)
Total PSPW energy : -0.1023262194E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.0214, 0.0142, -0.0080 )
spin down ( 0.0214, 0.0142, -0.0080 )
total ( 0.0214, 0.0142, -0.0080 )
ionic ( -0.0178, 0.0090, 0.0161 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -2.2769, -0.3036, 1.3995 ) au
|mu| = 2.6898 au, 6.8365 Debye
Translation force removed: ( -0.00144 -0.00158 0.00056)
============= Ion Gradients =================
Ion Forces:
1 C ( -0.002494 0.002586 0.000522 )
2 C ( -0.009572 -0.003029 -0.007262 )
3 C ( -0.004805 0.008941 -0.000283 )
4 O ( 0.005135 -0.002072 0.000895 )
5 N ( 0.001097 -0.004463 0.003794 )
6 C ( 0.009618 0.031026 -0.003858 )
7 C ( 0.017507 0.012179 -0.012041 )
8 O ( -0.028299 -0.029760 0.023460 )
9 O ( 0.004474 -0.003455 -0.002725 )
10 N ( 0.007349 -0.002885 -0.008027 )
11 H ( 0.008962 0.000596 -0.007817 )
12 H ( 0.005967 -0.001590 0.005461 )
13 H ( 0.000896 0.004225 0.007379 )
14 H ( 0.007567 0.004404 -0.000231 )
15 H ( 0.012051 -0.004964 -0.004272 )
16 H ( 0.000428 0.009706 -0.008161 )
17 H ( -0.003654 0.002639 -0.006034 )
18 H ( 0.005070 0.015044 -0.002976 )
19 H ( 0.003446 -0.006810 0.008824 )
20 H ( -0.011915 0.000183 0.002017 )
C.O.M. ( -0.000000 -0.000000 0.000000 )
===============================================
|F| = 0.756185E-01
|F|/nion = 0.378092E-02
max|Fatom|= 0.472954E-01 ( 2.432eV/Angstrom)
output psi filename:/home/bylaska/SNWC/tntjob_70298/pspw-pbe-C5H10N2O3-70298.movecs
== Timing ==
cputime in seconds
prologue : 0.551191E+02
main loop : 0.275066E+02
epilogue : 0.339944E+01
total : 0.860251E+02
cputime/step: 0.654920E+00 ( 42 evalulations, 18 linesearches)
Time spent doing total step percent
total time : 0.860602E+02 0.204905E+01 100.0 %
i/o time : 0.345505E+02 0.822630E+00 40.1 %
FFTs : 0.559775E+01 0.133280E+00 6.5 %
dot products : 0.174242E+01 0.414861E-01 2.0 %
geodesic : 0.303485E+01 0.722583E-01 3.5 %
fmf_dgemm : 0.255252E+01 0.607743E-01 3.0 %
m_diagonalize : 0.141571E-01 0.337073E-03 0.0 %
exchange correlation : 0.275075E+01 0.654941E-01 3.2 %
local pseudopotentials : 0.728799E+00 0.173524E-01 0.8 %
non-local pseudopotentials : 0.411825E+01 0.980536E-01 4.8 %
structure factors : 0.878058E-01 0.209061E-02 0.1 %
phase factors : 0.140189E-03 0.333784E-05 0.0 %
masking and packing : 0.227182E+01 0.540909E-01 2.6 %
queue fft : 0.958354E+01 0.228179E+00 11.1 %
queue fft (serial) : 0.318273E+01 0.757792E-01 3.7 %
queue fft (message passing): 0.619612E+01 0.147527E+00 7.2 %
non-local psp FFM : 0.116988E+01 0.278543E-01 1.4 %
non-local psp FMF : 0.269779E+01 0.642330E-01 3.1 %
non-local psp FFM A : 0.636956E-01 0.151656E-02 0.1 %
non-local psp FFM B : 0.958980E+00 0.228329E-01 1.1 %
>>> JOB COMPLETED AT Sat Apr 8 07:05:14 2017 <<<
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -102.32621942 0.0D+00 0.04925 0.00685 0.00000 0.00000 225.5
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 1.52714 -0.00020
2 Stretch 1 6 1.54092 0.00890
3 Stretch 1 11 1.09875 0.00934
4 Stretch 1 12 1.09774 0.00769
5 Stretch 2 3 1.50711 0.00160
6 Stretch 2 13 1.09471 0.00818
7 Stretch 2 14 1.09464 0.00578
8 Stretch 3 4 1.22371 -0.00494
9 Stretch 3 5 1.36264 0.01088
10 Stretch 5 15 1.01045 0.01269
11 Stretch 5 16 1.01224 0.01112
12 Stretch 6 7 1.54401 0.00635
13 Stretch 6 10 1.49092 0.01405
14 Stretch 6 17 1.09489 0.00635
15 Stretch 7 8 1.23638 0.04925
16 Stretch 7 9 1.34793 0.00773
17 Stretch 9 18 0.98851 0.01076
18 Stretch 10 19 1.02499 0.01265
19 Stretch 10 20 1.02541 0.01351
20 Bend 1 2 3 112.44098 0.00062
21 Bend 1 2 13 111.36174 0.00007
22 Bend 1 2 14 109.90623 0.00088
23 Bend 1 6 7 114.03389 0.00343
24 Bend 1 6 10 106.50297 0.00060
25 Bend 1 6 17 111.98447 -0.00032
26 Bend 2 1 6 116.80303 0.00248
27 Bend 2 1 11 108.01081 -0.00413
28 Bend 2 1 12 107.17377 0.00001
29 Bend 2 3 4 120.64846 0.00007
30 Bend 2 3 5 116.06076 -0.00276
31 Bend 3 2 13 108.03409 0.00181
32 Bend 3 2 14 109.19648 -0.00300
33 Bend 3 5 15 123.27045 0.00159
34 Bend 3 5 16 118.73194 -0.00059
35 Bend 4 3 5 123.22098 0.00269
36 Bend 6 1 11 108.53175 0.00253
37 Bend 6 1 12 109.23485 -0.00141
38 Bend 6 7 8 123.47811 -0.00159
39 Bend 6 7 9 114.82711 -0.00046
40 Bend 6 10 19 107.94213 0.00126
41 Bend 6 10 20 107.67500 -0.00002
42 Bend 7 6 10 109.03075 -0.00655
43 Bend 7 6 17 108.23736 0.00147
44 Bend 7 9 18 115.69021 0.00897
45 Bend 8 7 9 121.66024 0.00203
46 Bend 10 6 17 106.76834 0.00094
47 Bend 11 1 12 106.63537 0.00030
48 Bend 13 2 14 105.64896 -0.00050
49 Bend 15 5 16 117.82252 -0.00100
50 Bend 19 10 20 102.46470 -0.00092
51 Torsion 1 2 3 4 -87.10503 -0.00112
52 Torsion 1 2 3 5 89.95286 -0.00116
53 Torsion 1 6 7 8 112.59624 -0.00037
54 Torsion 1 6 7 9 -69.51341 -0.00062
55 Torsion 1 6 10 19 -62.87326 -0.00018
56 Torsion 1 6 10 20 -172.82903 0.00031
57 Torsion 2 1 6 7 62.90179 0.00542
58 Torsion 2 1 6 10 -176.80098 -0.00028
59 Torsion 2 1 6 17 -60.43514 0.00103
60 Torsion 2 3 5 15 3.86681 -0.00027
61 Torsion 2 3 5 16 178.94770 -0.00043
62 Torsion 3 2 1 6 57.00131 0.00373
63 Torsion 3 2 1 11 -65.59327 0.00194
64 Torsion 3 2 1 12 179.85214 0.00361
65 Torsion 4 3 2 13 36.18834 0.00065
66 Torsion 4 3 2 14 150.62815 -0.00053
67 Torsion 4 3 5 15 -179.15889 -0.00040
68 Torsion 4 3 5 16 -4.07800 -0.00056
69 Torsion 5 3 2 13 -146.75377 0.00061
70 Torsion 5 3 2 14 -32.31396 -0.00058
71 Torsion 6 1 2 13 -64.41104 0.00090
72 Torsion 6 1 2 14 178.86578 0.00093
73 Torsion 6 7 9 18 -7.97643 0.00006
74 Torsion 7 6 1 11 -174.77403 0.00376
75 Torsion 7 6 1 12 -58.87736 0.00475
76 Torsion 7 6 10 19 60.59853 0.00052
77 Torsion 7 6 10 20 -49.35724 0.00100
78 Torsion 8 7 6 10 -6.27408 0.00125
79 Torsion 8 7 6 17 -122.05806 0.00282
80 Torsion 8 7 9 18 169.95626 -0.00026
81 Torsion 9 7 6 10 171.61626 0.00100
82 Torsion 9 7 6 17 55.83228 0.00258
83 Torsion 10 6 1 11 -54.47680 -0.00194
84 Torsion 10 6 1 12 61.41986 -0.00096
85 Torsion 11 1 2 13 172.99438 -0.00089
86 Torsion 11 1 2 14 56.27121 -0.00085
87 Torsion 11 1 6 17 61.88904 -0.00062
88 Torsion 12 1 2 13 58.43979 0.00078
89 Torsion 12 1 2 14 -58.28339 0.00081
90 Torsion 12 1 6 17 177.78570 0.00036
91 Torsion 17 6 10 19 177.32179 -0.00059
92 Torsion 17 6 10 20 67.36602 -0.00010
****************************************************
* *
* 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 Apr 8 07:05:14 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/SNWC/tntjob_70298/pspw-pbe-C5H10N2O3-70298.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
3: 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
aperiodic cutoff radius : 1.000
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
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 5 O : 3 N : 2 H : 10
number of electrons: spin up= 29 ( 29 per task) down= 29 ( 29 per task) (Fourier space)
number of orbitals : spin up= 29 ( 29 per task) down= 29 ( 29 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Sat Apr 8 07:05:36 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1022801866E+03 -0.22712E-01 0.12470E+01
- 10 steepest descent iterations performed
20 -0.1023303917E+03 -0.32640E-03 0.22272E-02
30 -0.1023312963E+03 -0.17081E-04 0.27605E-04
40 -0.1023313620E+03 -0.17606E-05 0.14632E-05
50 -0.1023313685E+03 -0.17368E-06 0.75489E-07
60 -0.1023313688E+03 -0.84964E-07 0.29365E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Apr 8 07:06:54 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 29.00000 down= 29.00000 (real space)
total energy : -0.1023313688E+03 ( -0.51166E+01/ion)
total orbital energy: -0.2918910572E+02 ( -0.10065E+01/electron)
hartree energy : 0.3975510700E+03 ( 0.13709E+02/electron)
exc-corr energy : -0.2808185559E+02 ( -0.96834E+00/electron)
ion-ion energy : 0.3160271771E+03 ( 0.15801E+02/ion)
kinetic (planewave) : 0.7374873636E+02 ( 0.25431E+01/electron)
V_local (planewave) : -0.8569557646E+03 ( -0.29550E+02/electron)
V_nl (planewave) : -0.4620732028E+01 ( -0.15934E+00/electron)
V_Coul (planewave) : 0.7951021400E+03 ( 0.27417E+02/electron)
V_xc. (planewave) : -0.3646348541E+02 ( -0.12574E+01/electron)
Virial Coefficient : -0.1395791266E+01
orbital energies:
-0.2114178E+00 ( -5.753eV)
-0.2255506E+00 ( -6.138eV)
-0.2541160E+00 ( -6.915eV)
-0.2641875E+00 ( -7.189eV)
-0.2773776E+00 ( -7.548eV)
-0.3206920E+00 ( -8.727eV)
-0.3269904E+00 ( -8.898eV)
-0.3371809E+00 ( -9.175eV)
-0.3519909E+00 ( -9.578eV)
-0.3690248E+00 ( -10.042eV)
-0.3784709E+00 ( -10.299eV)
-0.3933431E+00 ( -10.703eV)
-0.3968150E+00 ( -10.798eV)
-0.4168616E+00 ( -11.343eV)
-0.4214015E+00 ( -11.467eV)
-0.4570561E+00 ( -12.437eV)
-0.4685620E+00 ( -12.750eV)
-0.4817405E+00 ( -13.109eV)
-0.5261327E+00 ( -14.317eV)
-0.5428355E+00 ( -14.771eV)
-0.5688679E+00 ( -15.480eV)
-0.5966831E+00 ( -16.237eV)
-0.6552281E+00 ( -17.830eV)
-0.7425943E+00 ( -20.207eV)
-0.8236290E+00 ( -22.412eV)
-0.8704586E+00 ( -23.687eV)
-0.9235119E+00 ( -25.130eV)
-0.9888196E+00 ( -26.907eV)
-0.1003013E+01 ( -27.294eV)
Total PSPW energy : -0.1023313688E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.0100, -0.0197, -0.0140 )
spin down ( 0.0100, -0.0197, -0.0140 )
total ( 0.0100, -0.0197, -0.0140 )
ionic ( -0.0303, -0.0232, 0.0131 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -2.3372, -0.2006, 1.5678 ) au
|mu| = 2.8215 au, 7.1711 Debye
output psi filename:/home/bylaska/SNWC/tntjob_70298/pspw-pbe-C5H10N2O3-70298.movecs
== Timing ==
cputime in seconds
prologue : 0.215900E+02
main loop : 0.783848E+02
epilogue : 0.317467E+01
total : 0.103149E+03
cputime/step: 0.598357E+00 ( 131 evalulations, 53 linesearches)
Time spent doing total step percent
total time : 0.103184E+03 0.787667E+00 100.0 %
i/o time : 0.410424E+01 0.313301E-01 4.0 %
FFTs : 0.169210E+02 0.129168E+00 16.4 %
dot products : 0.452987E+01 0.345791E-01 4.4 %
geodesic : 0.854253E+01 0.652102E-01 8.3 %
fmf_dgemm : 0.728273E+01 0.555934E-01 7.1 %
m_diagonalize : 0.416095E-01 0.317630E-03 0.0 %
exchange correlation : 0.825271E+01 0.629978E-01 8.0 %
local pseudopotentials : 0.306605E+00 0.234050E-02 0.3 %
non-local pseudopotentials : 0.121858E+02 0.930216E-01 11.8 %
structure factors : 0.266498E+00 0.203434E-02 0.3 %
phase factors : 0.134229E-03 0.102465E-05 0.0 %
masking and packing : 0.599036E+01 0.457279E-01 5.8 %
queue fft : 0.272647E+02 0.208127E+00 26.4 %
queue fft (serial) : 0.103236E+02 0.788061E-01 10.0 %
queue fft (message passing): 0.162827E+02 0.124296E+00 15.8 %
non-local psp FFM : 0.348041E+01 0.265680E-01 3.4 %
non-local psp FMF : 0.833286E+01 0.636096E-01 8.1 %
non-local psp FFM A : 0.167848E+00 0.128128E-02 0.2 %
non-local psp FFM B : 0.298341E+01 0.227741E-01 2.9 %
>>> JOB COMPLETED AT Sat Apr 8 07:06:57 2017 <<<
Line search:
step= 1.00 grad=-1.7D-02 hess= 1.2D-02 energy= -102.331369 mode=downhill
new step= 0.72 predicted energy= -102.332252
--------
Step 1
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.91254202 0.99122519 0.05777675
2 C 6.0000 -1.57506361 -0.36159174 -0.19471273
3 C 6.0000 -1.18362132 -1.38708410 0.83568361
4 O 8.0000 -0.16372273 -2.05529611 0.69645058
5 N 7.0000 -1.96956665 -1.48687241 1.93278798
6 C 6.0000 0.61470952 0.97695285 0.17011998
7 C 6.0000 1.29548796 0.44618904 -1.10182507
8 O 8.0000 1.97094078 1.11790972 -1.83233592
9 O 8.0000 1.11790305 -0.86223415 -1.33544851
10 N 7.0000 1.02463528 2.35868556 0.48553067
11 H 1.0000 -1.30081757 1.42660020 0.97645836
12 H 1.0000 -1.21504806 1.65350858 -0.75218843
13 H 1.0000 -1.29234676 -0.76033147 -1.16402732
14 H 1.0000 -2.65600687 -0.23987200 -0.22498683
15 H 1.0000 -2.80742020 -0.95857089 2.04357818
16 H 1.0000 -1.74257453 -2.16631682 2.63072150
17 H 1.0000 0.95086980 0.35894905 0.99980603
18 H 1.0000 0.68014525 -1.31243060 -0.58773181
19 H 1.0000 0.75357774 2.94093737 -0.29509892
20 H 1.0000 2.03383810 2.39441194 0.45432242
Atomic Mass
-----------
C 12.000000
O 15.994910
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 571.2247013989
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.7096120342 -1.8202584938 -0.3010934994
****************************************************
* *
* 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 Apr 8 07:06:57 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/SNWC/tntjob_70298/pspw-pbe-C5H10N2O3-70298.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
3: 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
aperiodic cutoff radius : 1.000
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
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 5 O : 3 N : 2 H : 10
number of electrons: spin up= 29 ( 29 per task) down= 29 ( 29 per task) (Fourier space)
number of orbitals : spin up= 29 ( 29 per task) down= 29 ( 29 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Sat Apr 8 07:07:19 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1023285873E+03 -0.18209E-02 0.10794E+00
- 10 steepest descent iterations performed
20 -0.1023326438E+03 -0.22467E-04 0.18954E-03
30 -0.1023327142E+03 -0.11968E-05 0.22523E-05
40 -0.1023327187E+03 -0.11735E-06 0.92163E-07
50 -0.1023327188E+03 -0.90962E-07 0.21150E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Apr 8 07:08:21 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 29.00000 down= 29.00000 (real space)
total energy : -0.1023327188E+03 ( -0.51166E+01/ion)
total orbital energy: -0.2914759338E+02 ( -0.10051E+01/electron)
hartree energy : 0.3957323534E+03 ( 0.13646E+02/electron)
exc-corr energy : -0.2803569607E+02 ( -0.96675E+00/electron)
ion-ion energy : 0.3141804924E+03 ( 0.15709E+02/ion)
kinetic (planewave) : 0.7356444356E+02 ( 0.25367E+01/electron)
V_local (planewave) : -0.8531926407E+03 ( -0.29420E+02/electron)
V_nl (planewave) : -0.4581671291E+01 ( -0.15799E+00/electron)
V_Coul (planewave) : 0.7914647067E+03 ( 0.27292E+02/electron)
V_xc. (planewave) : -0.3640243166E+02 ( -0.12553E+01/electron)
Virial Coefficient : -0.1396218499E+01
orbital energies:
-0.2126625E+00 ( -5.787eV)
-0.2256219E+00 ( -6.140eV)
-0.2528363E+00 ( -6.880eV)
-0.2665811E+00 ( -7.254eV)
-0.2759134E+00 ( -7.508eV)
-0.3211502E+00 ( -8.739eV)
-0.3268046E+00 ( -8.893eV)
-0.3377715E+00 ( -9.191eV)
-0.3511337E+00 ( -9.555eV)
-0.3691879E+00 ( -10.046eV)
-0.3782696E+00 ( -10.293eV)
-0.3930456E+00 ( -10.695eV)
-0.3959212E+00 ( -10.774eV)
-0.4168958E+00 ( -11.344eV)
-0.4194091E+00 ( -11.413eV)
-0.4553225E+00 ( -12.390eV)
-0.4666676E+00 ( -12.699eV)
-0.4808182E+00 ( -13.084eV)
-0.5246099E+00 ( -14.275eV)
-0.5457029E+00 ( -14.849eV)
-0.5664420E+00 ( -15.414eV)
-0.5959934E+00 ( -16.218eV)
-0.6542547E+00 ( -17.803eV)
-0.7414148E+00 ( -20.175eV)
-0.8209426E+00 ( -22.339eV)
-0.8676372E+00 ( -23.610eV)
-0.9225532E+00 ( -25.104eV)
-0.9872745E+00 ( -26.865eV)
-0.1000959E+01 ( -27.238eV)
Total PSPW energy : -0.1023327188E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.0135, -0.0104, -0.0128 )
spin down ( 0.0135, -0.0104, -0.0128 )
total ( 0.0135, -0.0104, -0.0128 )
ionic ( -0.0265, -0.0143, 0.0134 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -2.3225, -0.2262, 1.5247 ) au
|mu| = 2.7874 au, 7.0845 Debye
Translation force removed: ( 0.00021 0.00004 -0.00078)
============= Ion Gradients =================
Ion Forces:
1 C ( -0.002439 -0.003174 0.002182 )
2 C ( -0.009740 -0.002354 -0.001452 )
3 C ( -0.005377 0.004522 0.001765 )
4 O ( 0.001337 -0.003107 0.003910 )
5 N ( 0.001965 -0.003556 -0.000161 )
6 C ( 0.003941 0.020169 -0.000652 )
7 C ( 0.000693 -0.008368 0.005405 )
8 O ( -0.000981 0.005333 -0.002070 )
9 O ( 0.005232 -0.000895 -0.004494 )
10 N ( 0.002696 -0.006893 -0.005161 )
11 H ( 0.001871 -0.000976 -0.001739 )
12 H ( 0.003204 -0.000394 0.002844 )
13 H ( -0.000319 0.001918 0.003648 )
14 H ( 0.002249 0.001235 0.002704 )
15 H ( 0.001063 -0.000539 -0.001118 )
16 H ( 0.000446 0.001669 -0.000146 )
17 H ( -0.004552 -0.001366 -0.000734 )
18 H ( -0.000627 -0.003234 0.003138 )
19 H ( -0.000842 -0.000615 0.002996 )
20 H ( -0.002278 0.000057 0.003401 )
C.O.M. ( -0.000000 -0.000000 -0.000000 )
===============================================
|F| = 0.322226E-01
|F|/nion = 0.161113E-02
max|Fatom|= 0.205608E-01 ( 1.057eV/Angstrom)
output psi filename:/home/bylaska/SNWC/tntjob_70298/pspw-pbe-C5H10N2O3-70298.movecs
== Timing ==
cputime in seconds
prologue : 0.210559E+02
main loop : 0.633065E+02
epilogue : 0.395184E+01
total : 0.883142E+02
cputime/step: 0.608717E+00 ( 104 evalulations, 41 linesearches)
Time spent doing total step percent
total time : 0.883495E+02 0.849514E+00 100.0 %
i/o time : 0.485181E+01 0.466520E-01 5.5 %
FFTs : 0.139828E+02 0.134450E+00 15.8 %
dot products : 0.368473E+01 0.354301E-01 4.2 %
geodesic : 0.652535E+01 0.627437E-01 7.4 %
fmf_dgemm : 0.567241E+01 0.545424E-01 6.4 %
m_diagonalize : 0.322175E-01 0.309784E-03 0.0 %
exchange correlation : 0.698586E+01 0.671718E-01 7.9 %
local pseudopotentials : 0.745855E+00 0.717168E-02 0.8 %
non-local pseudopotentials : 0.980070E+01 0.942375E-01 11.1 %
structure factors : 0.211276E+00 0.203150E-02 0.2 %
phase factors : 0.144005E-03 0.138466E-05 0.0 %
masking and packing : 0.530213E+01 0.509821E-01 6.0 %
queue fft : 0.216450E+02 0.208125E+00 24.5 %
queue fft (serial) : 0.829952E+01 0.798030E-01 9.4 %
queue fft (message passing): 0.127991E+02 0.123068E+00 14.5 %
non-local psp FFM : 0.277594E+01 0.266917E-01 3.1 %
non-local psp FMF : 0.660198E+01 0.634806E-01 7.5 %
non-local psp FFM A : 0.132532E+00 0.127435E-02 0.2 %
non-local psp FFM B : 0.236195E+01 0.227111E-01 2.7 %
>>> JOB COMPLETED AT Sat Apr 8 07:08:26 2017 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -102.33271878 -6.5D-03 0.00789 0.00225 0.09354 0.28050 417.5
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 1.52735 -0.00290
2 Stretch 1 6 1.53144 -0.00392
3 Stretch 1 11 1.08825 0.00314
4 Stretch 1 12 1.08912 0.00275
5 Stretch 2 3 1.50552 -0.00112
6 Stretch 2 13 1.08558 0.00337
7 Stretch 2 14 1.08820 0.00228
8 Stretch 3 4 1.22723 -0.00257
9 Stretch 3 5 1.35326 0.00510
10 Stretch 5 15 0.99668 0.00154
11 Stretch 5 16 1.00014 0.00160
12 Stretch 6 7 1.53721 -0.00523
13 Stretch 6 10 1.47537 0.00702
14 Stretch 6 17 1.08780 0.00170
15 Stretch 7 8 1.20045 -0.00424
16 Stretch 7 9 1.34093 -0.00372
17 Stretch 9 18 0.97642 -0.00350
18 Stretch 10 19 1.01088 0.00195
19 Stretch 10 20 1.01032 0.00227
20 Bend 1 2 3 112.17239 -0.00086
21 Bend 1 2 13 111.09847 0.00079
22 Bend 1 2 14 109.65812 0.00054
23 Bend 1 6 7 112.59239 -0.00410
24 Bend 1 6 10 106.50151 0.00153
25 Bend 1 6 17 111.68029 0.00167
26 Bend 2 1 6 115.87801 -0.00789
27 Bend 2 1 11 109.82456 0.00259
28 Bend 2 1 12 107.16845 0.00094
29 Bend 2 3 4 120.61811 -0.00219
30 Bend 2 3 5 117.00614 -0.00032
31 Bend 3 2 13 107.05003 -0.00023
32 Bend 3 2 14 110.70177 0.00040
33 Bend 3 5 15 122.63331 0.00088
34 Bend 3 5 16 118.94864 -0.00019
35 Bend 4 3 5 122.30939 0.00250
36 Bend 6 1 11 107.31433 0.00245
37 Bend 6 1 12 109.70735 0.00355
38 Bend 6 7 8 124.02140 0.00492
39 Bend 6 7 9 114.98731 -0.00644
40 Bend 6 10 19 107.44792 -0.00053
41 Bend 6 10 20 107.70125 -0.00097
42 Bend 7 6 10 112.16089 0.00148
43 Bend 7 6 17 107.34259 0.00057
44 Bend 7 9 18 112.07689 -0.00150
45 Bend 8 7 9 120.96313 0.00152
46 Bend 10 6 17 106.44808 -0.00094
47 Bend 11 1 12 106.58470 -0.00121
48 Bend 13 2 14 105.95823 -0.00063
49 Bend 15 5 16 118.24986 -0.00070
50 Bend 19 10 20 102.92196 -0.00038
51 Torsion 1 2 3 4 -86.28205 -0.00032
52 Torsion 1 2 3 5 90.82285 -0.00043
53 Torsion 1 6 7 8 112.78264 0.00144
54 Torsion 1 6 7 9 -69.13622 0.00146
55 Torsion 1 6 10 19 -63.04734 0.00139
56 Torsion 1 6 10 20 -173.31291 0.00251
57 Torsion 2 1 6 7 59.77369 -0.00127
58 Torsion 2 1 6 10 -176.90187 -0.00093
59 Torsion 2 1 6 17 -61.08086 -0.00029
60 Torsion 2 3 5 15 4.07076 -0.00016
61 Torsion 2 3 5 16 179.27139 -0.00028
62 Torsion 3 2 1 6 54.77596 -0.00044
63 Torsion 3 2 1 11 -66.99353 -0.00003
64 Torsion 3 2 1 12 177.60601 -0.00045
65 Torsion 4 3 2 13 35.82954 -0.00002
66 Torsion 4 3 2 14 150.87409 -0.00070
67 Torsion 4 3 5 15 -178.87716 -0.00042
68 Torsion 4 3 5 16 -3.67653 -0.00053
69 Torsion 5 3 2 13 -147.06556 -0.00013
70 Torsion 5 3 2 14 -32.02101 -0.00080
71 Torsion 6 1 2 13 -65.00005 -0.00010
72 Torsion 6 1 2 14 178.20738 -0.00013
73 Torsion 6 7 9 18 -8.00901 0.00047
74 Torsion 7 6 1 11 -177.12955 -0.00139
75 Torsion 7 6 1 12 -61.70983 0.00035
76 Torsion 7 6 10 19 60.54592 -0.00176
77 Torsion 7 6 10 20 -49.71965 -0.00064
78 Torsion 8 7 6 10 -7.32766 0.00131
79 Torsion 8 7 6 17 -123.90996 0.00129
80 Torsion 8 7 9 18 170.13630 0.00057
81 Torsion 9 7 6 10 170.75348 0.00133
82 Torsion 9 7 6 17 54.17118 0.00131
83 Torsion 10 6 1 11 -53.80511 -0.00105
84 Torsion 10 6 1 12 61.61462 0.00068
85 Torsion 11 1 2 13 173.23047 0.00030
86 Torsion 11 1 2 14 56.43789 0.00027
87 Torsion 11 1 6 17 62.01590 -0.00042
88 Torsion 12 1 2 13 57.83001 -0.00011
89 Torsion 12 1 2 14 -58.96257 -0.00014
90 Torsion 12 1 6 17 177.43563 0.00132
91 Torsion 17 6 10 19 177.66490 -0.00084
92 Torsion 17 6 10 20 67.39934 0.00028
****************************************************
* *
* 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 Apr 8 07:08:26 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/SNWC/tntjob_70298/pspw-pbe-C5H10N2O3-70298.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
3: 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
aperiodic cutoff radius : 1.000
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
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 5 O : 3 N : 2 H : 10
number of electrons: spin up= 29 ( 29 per task) down= 29 ( 29 per task) (Fourier space)
number of orbitals : spin up= 29 ( 29 per task) down= 29 ( 29 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Sat Apr 8 07:08:47 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1023114642E+03 -0.84929E-02 0.54404E+00
- 10 steepest descent iterations performed
20 -0.1023321410E+03 -0.16905E-03 0.97699E-03
30 -0.1023326849E+03 -0.10486E-04 0.30058E-04
40 -0.1023327227E+03 -0.10524E-05 0.14737E-05
50 -0.1023327262E+03 -0.10674E-06 0.17069E-06
60 -0.1023327263E+03 -0.85489E-07 0.79123E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Apr 8 07:10:00 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 29.00000 down= 29.00000 (real space)
total energy : -0.1023327263E+03 ( -0.51166E+01/ion)
total orbital energy: -0.2915675423E+02 ( -0.10054E+01/electron)
hartree energy : 0.3931743768E+03 ( 0.13558E+02/electron)
exc-corr energy : -0.2805820806E+02 ( -0.96752E+00/electron)
ion-ion energy : 0.3116260911E+03 ( 0.15581E+02/ion)
kinetic (planewave) : 0.7366851033E+02 ( 0.25403E+01/electron)
V_local (planewave) : -0.8481279725E+03 ( -0.29246E+02/electron)
V_nl (planewave) : -0.4615523993E+01 ( -0.15916E+00/electron)
V_Coul (planewave) : 0.7863487536E+03 ( 0.27115E+02/electron)
V_xc. (planewave) : -0.3643052173E+02 ( -0.12562E+01/electron)
Virial Coefficient : -0.1395783139E+01
orbital energies:
-0.2150943E+00 ( -5.853eV)
-0.2272709E+00 ( -6.184eV)
-0.2452186E+00 ( -6.673eV)
-0.2700729E+00 ( -7.349eV)
-0.2713152E+00 ( -7.383eV)
-0.3237819E+00 ( -8.811eV)
-0.3270091E+00 ( -8.898eV)
-0.3392304E+00 ( -9.231eV)
-0.3498839E+00 ( -9.521eV)
-0.3703104E+00 ( -10.077eV)
-0.3826151E+00 ( -10.412eV)
-0.3900749E+00 ( -10.615eV)
-0.3970442E+00 ( -10.804eV)
-0.4144232E+00 ( -11.277eV)
-0.4184464E+00 ( -11.387eV)
-0.4556383E+00 ( -12.399eV)
-0.4662948E+00 ( -12.689eV)
-0.4829560E+00 ( -13.142eV)
-0.5252214E+00 ( -14.292eV)
-0.5470263E+00 ( -14.885eV)
-0.5641621E+00 ( -15.352eV)
-0.5955887E+00 ( -16.207eV)
-0.6549891E+00 ( -17.823eV)
-0.7397587E+00 ( -20.130eV)
-0.8274238E+00 ( -22.516eV)
-0.8647424E+00 ( -23.531eV)
-0.9281065E+00 ( -25.255eV)
-0.9798420E+00 ( -26.663eV)
-0.1004836E+01 ( -27.343eV)
Total PSPW energy : -0.1023327263E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.0111, -0.0180, -0.0187 )
spin down ( 0.0111, -0.0180, -0.0187 )
total ( 0.0111, -0.0180, -0.0187 )
ionic ( -0.0268, -0.0201, 0.0069 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -2.1963, -0.1202, 1.4799 ) au
|mu| = 2.6511 au, 6.7381 Debye
output psi filename:/home/bylaska/SNWC/tntjob_70298/pspw-pbe-C5H10N2O3-70298.movecs
== Timing ==
cputime in seconds
prologue : 0.210512E+02
main loop : 0.732683E+02
epilogue : 0.413512E+01
total : 0.984547E+02
cputime/step: 0.581495E+00 ( 126 evalulations, 51 linesearches)
Time spent doing total step percent
total time : 0.984906E+02 0.781671E+00 100.0 %
i/o time : 0.503514E+01 0.399614E-01 5.1 %
FFTs : 0.159119E+02 0.126285E+00 16.2 %
dot products : 0.408451E+01 0.324167E-01 4.1 %
geodesic : 0.805795E+01 0.639520E-01 8.2 %
fmf_dgemm : 0.703586E+01 0.558402E-01 7.1 %
m_diagonalize : 0.398803E-01 0.316510E-03 0.0 %
exchange correlation : 0.777926E+01 0.617402E-01 7.9 %
local pseudopotentials : 0.305534E+00 0.242487E-02 0.3 %
non-local pseudopotentials : 0.116500E+02 0.924606E-01 11.8 %
structure factors : 0.253407E+00 0.201117E-02 0.3 %
phase factors : 0.191212E-03 0.151755E-05 0.0 %
masking and packing : 0.600579E+01 0.476650E-01 6.1 %
queue fft : 0.248892E+02 0.197533E+00 25.3 %
queue fft (serial) : 0.100614E+02 0.798527E-01 10.2 %
queue fft (message passing): 0.141647E+02 0.112418E+00 14.4 %
non-local psp FFM : 0.330232E+01 0.262089E-01 3.4 %
non-local psp FMF : 0.799332E+01 0.634390E-01 8.1 %
non-local psp FFM A : 0.161186E+00 0.127926E-02 0.2 %
non-local psp FFM B : 0.286501E+01 0.227382E-01 2.9 %
>>> JOB COMPLETED AT Sat Apr 8 07:10:04 2017 <<<
Line search:
step= 1.00 grad=-4.5D-03 hess= 4.5D-03 energy= -102.332726 mode=downhill
new step= 0.50 predicted energy= -102.333850
--------
Step 2
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.90545698 0.98114095 0.05817552
2 C 6.0000 -1.60159225 -0.35894273 -0.18382747
3 C 6.0000 -1.21690101 -1.39589766 0.83823192
4 O 8.0000 -0.21223188 -2.08882353 0.69251857
5 N 7.0000 -1.98556636 -1.49002170 1.94221971
6 C 6.0000 0.62356965 0.98037662 0.15902874
7 C 6.0000 1.32180195 0.44911960 -1.10610305
8 O 8.0000 1.97746288 1.14142935 -1.82720871
9 O 8.0000 1.19443440 -0.86338844 -1.35407684
10 N 7.0000 1.01085945 2.36013953 0.47353518
11 H 1.0000 -1.27348351 1.42053542 0.97810019
12 H 1.0000 -1.20397135 1.64525104 -0.74676171
13 H 1.0000 -1.33884154 -0.75911323 -1.15340597
14 H 1.0000 -2.67650482 -0.21015194 -0.19844287
15 H 1.0000 -2.81001546 -0.94982460 2.06182644
16 H 1.0000 -1.75950568 -2.17271601 2.63221006
17 H 1.0000 0.96013934 0.36794473 0.98922406
18 H 1.0000 0.77028371 -1.33308554 -0.61021665
19 H 1.0000 0.73395792 2.93735649 -0.30335600
20 H 1.0000 2.01493872 2.41344089 0.45320938
Atomic Mass
-----------
C 12.000000
O 15.994910
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 568.8282077316
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.7560788279 -2.0806227549 -0.5752906456
****************************************************
* *
* 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 Apr 8 07:10:05 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/SNWC/tntjob_70298/pspw-pbe-C5H10N2O3-70298.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
3: 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
aperiodic cutoff radius : 1.000
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
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 5 O : 3 N : 2 H : 10
number of electrons: spin up= 29 ( 29 per task) down= 29 ( 29 per task) (Fourier space)
number of orbitals : spin up= 29 ( 29 per task) down= 29 ( 29 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Sat Apr 8 07:10:26 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1023284462E+03 -0.21291E-02 0.14226E+00
- 10 steepest descent iterations performed
20 -0.1023335579E+03 -0.38686E-04 0.22019E-03
30 -0.1023336913E+03 -0.25240E-05 0.72904E-05
40 -0.1023337004E+03 -0.26356E-06 0.35682E-06
50 -0.1023337010E+03 -0.98716E-07 0.16565E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Apr 8 07:11:30 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 29.00000 down= 29.00000 (real space)
total energy : -0.1023337010E+03 ( -0.51167E+01/ion)
total orbital energy: -0.2915162385E+02 ( -0.10052E+01/electron)
hartree energy : 0.3944187314E+03 ( 0.13601E+02/electron)
exc-corr energy : -0.2804589031E+02 ( -0.96710E+00/electron)
ion-ion energy : 0.3128675075E+03 ( 0.15643E+02/ion)
kinetic (planewave) : 0.7361220081E+02 ( 0.25384E+01/electron)
V_local (planewave) : -0.8505880574E+03 ( -0.29331E+02/electron)
V_nl (planewave) : -0.4598192954E+01 ( -0.15856E+00/electron)
V_Coul (planewave) : 0.7888374628E+03 ( 0.27201E+02/electron)
V_xc. (planewave) : -0.3641503716E+02 ( -0.12557E+01/electron)
Virial Coefficient : -0.1396016197E+01
orbital energies:
-0.2138960E+00 ( -5.820eV)
-0.2264900E+00 ( -6.163eV)
-0.2491196E+00 ( -6.779eV)
-0.2690624E+00 ( -7.322eV)
-0.2730238E+00 ( -7.429eV)
-0.3226188E+00 ( -8.779eV)
-0.3269735E+00 ( -8.897eV)
-0.3385115E+00 ( -9.211eV)
-0.3503097E+00 ( -9.532eV)
-0.3697048E+00 ( -10.060eV)
-0.3807235E+00 ( -10.360eV)
-0.3919210E+00 ( -10.665eV)
-0.3960693E+00 ( -10.778eV)
-0.4160039E+00 ( -11.320eV)
-0.4184882E+00 ( -11.388eV)
-0.4555787E+00 ( -12.397eV)
-0.4662855E+00 ( -12.688eV)
-0.4818105E+00 ( -13.111eV)
-0.5248884E+00 ( -14.283eV)
-0.5463567E+00 ( -14.867eV)
-0.5651827E+00 ( -15.380eV)
-0.5957212E+00 ( -16.211eV)
-0.6545772E+00 ( -17.812eV)
-0.7405802E+00 ( -20.152eV)
-0.8241437E+00 ( -22.426eV)
-0.8662423E+00 ( -23.572eV)
-0.9253237E+00 ( -25.180eV)
-0.9838291E+00 ( -26.772eV)
-0.1002376E+01 ( -27.276eV)
Total PSPW energy : -0.1023337010E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.0125, -0.0143, -0.0158 )
spin down ( 0.0125, -0.0143, -0.0158 )
total ( 0.0125, -0.0143, -0.0158 )
ionic ( -0.0265, -0.0173, 0.0101 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -2.2618, -0.1734, 1.5017 ) au
|mu| = 2.7204 au, 6.9143 Debye
Translation force removed: ( 0.00031 0.00013 -0.00057)
============= Ion Gradients =================
Ion Forces:
1 C ( -0.002127 -0.003807 0.001256 )
2 C ( -0.004254 -0.001641 0.000044 )
3 C ( 0.001123 0.000981 -0.000325 )
4 O ( 0.001384 0.000846 0.000338 )
5 N ( -0.000378 -0.001483 -0.000049 )
6 C ( 0.000976 0.011629 -0.000191 )
7 C ( -0.002612 -0.007802 0.007549 )
8 O ( 0.003338 0.009367 -0.007670 )
9 O ( 0.000077 -0.003040 0.002672 )
10 N ( 0.001527 -0.006257 -0.003228 )
11 H ( 0.000269 0.000203 -0.000183 )
12 H ( 0.001473 0.000762 0.001134 )
13 H ( 0.000541 0.000247 0.000964 )
14 H ( 0.000718 0.001243 0.002289 )
15 H ( -0.001985 0.000831 -0.000094 )
16 H ( 0.000955 -0.000347 0.001433 )
17 H ( -0.003697 -0.002615 0.000619 )
18 H ( -0.002669 -0.001245 0.000407 )
19 H ( -0.001578 0.001360 0.000558 )
20 H ( 0.000909 0.000219 0.003083 )
C.O.M. ( 0.000000 0.000000 -0.000000 )
===============================================
|F| = 0.245143E-01
|F|/nion = 0.122571E-02
max|Fatom|= 0.125584E-01 ( 0.646eV/Angstrom)
output psi filename:/home/bylaska/SNWC/tntjob_70298/pspw-pbe-C5H10N2O3-70298.movecs
== Timing ==
cputime in seconds
prologue : 0.210359E+02
main loop : 0.646148E+02
epilogue : 0.322699E+01
total : 0.888776E+02
cputime/step: 0.587407E+00 ( 110 evalulations, 44 linesearches)
Time spent doing total step percent
total time : 0.889120E+02 0.808291E+00 100.0 %
i/o time : 0.411572E+01 0.374156E-01 4.6 %
FFTs : 0.138859E+02 0.126236E+00 15.6 %
dot products : 0.374889E+01 0.340808E-01 4.2 %
geodesic : 0.690257E+01 0.627507E-01 7.8 %
fmf_dgemm : 0.606959E+01 0.551781E-01 6.8 %
m_diagonalize : 0.344517E-01 0.313197E-03 0.0 %
exchange correlation : 0.679742E+01 0.617947E-01 7.6 %
local pseudopotentials : 0.733805E+00 0.667095E-02 0.8 %
non-local pseudopotentials : 0.102951E+02 0.935917E-01 11.6 %
structure factors : 0.227955E+00 0.207232E-02 0.3 %
phase factors : 0.136851E-03 0.124410E-05 0.0 %
masking and packing : 0.542844E+01 0.493495E-01 6.1 %
queue fft : 0.217568E+02 0.197789E+00 24.5 %
queue fft (serial) : 0.862193E+01 0.783812E-01 9.7 %
queue fft (message passing): 0.125707E+02 0.114279E+00 14.1 %
non-local psp FFM : 0.288938E+01 0.262671E-01 3.2 %
non-local psp FMF : 0.694725E+01 0.631568E-01 7.8 %
non-local psp FFM A : 0.136180E+00 0.123800E-02 0.2 %
non-local psp FFM B : 0.248318E+01 0.225744E-01 2.8 %
>>> JOB COMPLETED AT Sat Apr 8 07:11:34 2017 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 2 -102.33370096 -9.8D-04 0.01238 0.00169 0.04299 0.17449 605.4
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.52938 0.00086
2 Stretch 1 6 1.53235 0.00100
3 Stretch 1 11 1.08387 0.00072
4 Stretch 1 12 1.08539 0.00044
5 Stretch 2 3 1.50594 0.00102
6 Stretch 2 13 1.08132 0.00023
7 Stretch 2 14 1.08526 0.00088
8 Stretch 3 4 1.22912 -0.00092
9 Stretch 3 5 1.34852 -0.00003
10 Stretch 5 15 0.99289 -0.00180
11 Stretch 5 16 0.99663 -0.00110
12 Stretch 6 7 1.53958 0.00021
13 Stretch 6 10 1.46719 0.00404
14 Stretch 6 17 1.08516 -0.00049
15 Stretch 7 8 1.19548 -0.01238
16 Stretch 7 9 1.34179 -0.00389
17 Stretch 9 18 0.97665 -0.00152
18 Stretch 10 19 1.00668 -0.00112
19 Stretch 10 20 1.00570 -0.00112
20 Bend 1 2 3 112.31401 0.00201
21 Bend 1 2 13 110.82725 0.00016
22 Bend 1 2 14 109.44091 -0.00060
23 Bend 1 6 7 113.49226 0.00093
24 Bend 1 6 10 106.08323 -0.00195
25 Bend 1 6 17 111.10740 0.00149
26 Bend 2 1 6 117.65627 0.00315
27 Bend 2 1 11 109.57044 -0.00138
28 Bend 2 1 12 107.07328 -0.00134
29 Bend 2 3 4 121.09984 0.00080
30 Bend 2 3 5 117.26266 -0.00047
31 Bend 3 2 13 106.95692 -0.00018
32 Bend 3 2 14 110.88893 -0.00126
33 Bend 3 5 15 122.27284 0.00029
34 Bend 3 5 16 119.03251 0.00014
35 Bend 4 3 5 121.57558 -0.00033
36 Bend 6 1 11 106.44853 -0.00043
37 Bend 6 1 12 108.87761 -0.00067
38 Bend 6 7 8 122.99517 0.00041
39 Bend 6 7 9 116.50973 0.00156
40 Bend 6 10 19 107.52854 -0.00079
41 Bend 6 10 20 108.00201 -0.00094
42 Bend 7 6 10 112.39164 -0.00019
43 Bend 7 6 17 107.05304 -0.00028
44 Bend 7 9 18 111.77103 -0.00089
45 Bend 8 7 9 120.46783 -0.00199
46 Bend 10 6 17 106.55129 -0.00000
47 Bend 11 1 12 106.73847 0.00050
48 Bend 13 2 14 106.22057 -0.00025
49 Bend 15 5 16 118.53092 -0.00043
50 Bend 19 10 20 103.21665 -0.00026
51 Torsion 1 2 3 4 -85.98722 -0.00120
52 Torsion 1 2 3 5 91.19490 -0.00106
53 Torsion 1 6 7 8 112.16444 -0.00071
54 Torsion 1 6 7 9 -69.73021 -0.00140
55 Torsion 1 6 10 19 -63.48912 -0.00002
56 Torsion 1 6 10 20 -174.26699 0.00109
57 Torsion 2 1 6 7 59.60703 0.00107
58 Torsion 2 1 6 10 -176.50293 0.00004
59 Torsion 2 1 6 17 -61.09277 -0.00032
60 Torsion 2 3 5 15 4.20149 -0.00037
61 Torsion 2 3 5 16 179.47998 -0.00045
62 Torsion 3 2 1 6 54.47405 0.00120
63 Torsion 3 2 1 11 -67.23289 0.00059
64 Torsion 3 2 1 12 177.36690 0.00143
65 Torsion 4 3 2 13 35.81166 0.00012
66 Torsion 4 3 2 14 151.21214 -0.00093
67 Torsion 4 3 5 15 -178.63069 -0.00020
68 Torsion 4 3 5 16 -3.35220 -0.00028
69 Torsion 5 3 2 13 -147.00622 0.00026
70 Torsion 5 3 2 14 -31.60574 -0.00079
71 Torsion 6 1 2 13 -65.09197 -0.00004
72 Torsion 6 1 2 14 178.08713 0.00054
73 Torsion 6 7 9 18 -8.25111 -0.00056
74 Torsion 7 6 1 11 -177.09282 0.00109
75 Torsion 7 6 1 12 -62.36446 0.00113
76 Torsion 7 6 10 19 61.08560 -0.00033
77 Torsion 7 6 10 20 -49.69226 0.00077
78 Torsion 8 7 6 10 -8.21873 0.00130
79 Torsion 8 7 6 17 -124.87592 0.00157
80 Torsion 8 7 9 18 169.90525 -0.00118
81 Torsion 9 7 6 10 169.88663 0.00061
82 Torsion 9 7 6 17 53.22943 0.00089
83 Torsion 10 6 1 11 -53.20278 0.00005
84 Torsion 10 6 1 12 61.52558 0.00009
85 Torsion 11 1 2 13 173.20108 -0.00064
86 Torsion 11 1 2 14 56.38018 -0.00007
87 Torsion 11 1 6 17 62.20738 -0.00030
88 Torsion 12 1 2 13 57.80088 0.00019
89 Torsion 12 1 2 14 -59.02002 0.00077
90 Torsion 12 1 6 17 176.93574 -0.00026
91 Torsion 17 6 10 19 178.04264 -0.00077
92 Torsion 17 6 10 20 67.26478 0.00034
****************************************************
* *
* 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 Apr 8 07:11:34 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/SNWC/tntjob_70298/pspw-pbe-C5H10N2O3-70298.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
3: 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
aperiodic cutoff radius : 1.000
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
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 5 O : 3 N : 2 H : 10
number of electrons: spin up= 29 ( 29 per task) down= 29 ( 29 per task) (Fourier space)
number of orbitals : spin up= 29 ( 29 per task) down= 29 ( 29 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Sat Apr 8 07:11:55 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1023314634E+03 -0.12490E-02 0.65213E-01
- 10 steepest descent iterations performed
20 -0.1023344514E+03 -0.21229E-04 0.13571E-03
30 -0.1023345228E+03 -0.12871E-05 0.33248E-05
40 -0.1023345277E+03 -0.13390E-06 0.17205E-06
50 -0.1023345279E+03 -0.96230E-07 0.22546E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Apr 8 07:12:57 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 29.00000 down= 29.00000 (real space)
total energy : -0.1023345279E+03 ( -0.51167E+01/ion)
total orbital energy: -0.2912446587E+02 ( -0.10043E+01/electron)
hartree energy : 0.3952454755E+03 ( 0.13629E+02/electron)
exc-corr energy : -0.2804989901E+02 ( -0.96724E+00/electron)
ion-ion energy : 0.3136647278E+03 ( 0.15683E+02/ion)
kinetic (planewave) : 0.7362173660E+02 ( 0.25387E+01/electron)
V_local (planewave) : -0.8522133410E+03 ( -0.29387E+02/electron)
V_nl (planewave) : -0.4603227758E+01 ( -0.15873E+00/electron)
V_Coul (planewave) : 0.7904909510E+03 ( 0.27258E+02/electron)
V_xc. (planewave) : -0.3642058473E+02 ( -0.12559E+01/electron)
Virial Coefficient : -0.1395596018E+01
orbital energies:
-0.2115582E+00 ( -5.757eV)
-0.2236801E+00 ( -6.087eV)
-0.2509874E+00 ( -6.830eV)
-0.2658833E+00 ( -7.235eV)
-0.2748219E+00 ( -7.478eV)
-0.3198360E+00 ( -8.703eV)
-0.3253706E+00 ( -8.854eV)
-0.3389104E+00 ( -9.222eV)
-0.3502094E+00 ( -9.530eV)
-0.3690341E+00 ( -10.042eV)
-0.3780241E+00 ( -10.287eV)
-0.3922673E+00 ( -10.674eV)
-0.3962526E+00 ( -10.783eV)
-0.4155156E+00 ( -11.307eV)
-0.4206446E+00 ( -11.446eV)
-0.4573208E+00 ( -12.444eV)
-0.4673126E+00 ( -12.716eV)
-0.4811606E+00 ( -13.093eV)
-0.5261386E+00 ( -14.317eV)
-0.5442883E+00 ( -14.811eV)
-0.5666529E+00 ( -15.420eV)
-0.5955872E+00 ( -16.207eV)
-0.6545494E+00 ( -17.811eV)
-0.7417281E+00 ( -20.184eV)
-0.8248046E+00 ( -22.444eV)
-0.8685585E+00 ( -23.635eV)
-0.9196952E+00 ( -25.026eV)
-0.9847357E+00 ( -26.796eV)
-0.9967049E+00 ( -27.122eV)
Total PSPW energy : -0.1023345279E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.0175, -0.0119, -0.0166 )
spin down ( 0.0175, -0.0119, -0.0166 )
total ( 0.0175, -0.0119, -0.0166 )
ionic ( -0.0226, -0.0156, 0.0103 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -2.3243, -0.2139, 1.5591 ) au
|mu| = 2.8069 au, 7.1341 Debye
output psi filename:/home/bylaska/SNWC/tntjob_70298/pspw-pbe-C5H10N2O3-70298.movecs
== Timing ==
cputime in seconds
prologue : 0.210378E+02
main loop : 0.621721E+02
epilogue : 0.330460E+01
total : 0.865146E+02
cputime/step: 0.586529E+00 ( 106 evalulations, 42 linesearches)
Time spent doing total step percent
total time : 0.865498E+02 0.816507E+00 100.0 %
i/o time : 0.419816E+01 0.396053E-01 4.9 %
FFTs : 0.138666E+02 0.130817E+00 16.0 %
dot products : 0.346177E+01 0.326582E-01 4.0 %
geodesic : 0.658455E+01 0.621184E-01 7.6 %
fmf_dgemm : 0.579611E+01 0.546803E-01 6.7 %
m_diagonalize : 0.338821E-01 0.319643E-03 0.0 %
exchange correlation : 0.686440E+01 0.647585E-01 7.9 %
local pseudopotentials : 0.296421E+00 0.279643E-02 0.3 %
non-local pseudopotentials : 0.981120E+01 0.925585E-01 11.3 %
structure factors : 0.216353E+00 0.204106E-02 0.2 %
phase factors : 0.139236E-03 0.131355E-05 0.0 %
masking and packing : 0.524935E+01 0.495221E-01 6.1 %
queue fft : 0.209610E+02 0.197745E+00 24.2 %
queue fft (serial) : 0.830441E+01 0.783435E-01 9.6 %
queue fft (message passing): 0.121122E+02 0.114266E+00 14.0 %
non-local psp FFM : 0.281537E+01 0.265601E-01 3.3 %
non-local psp FMF : 0.668300E+01 0.630472E-01 7.7 %
non-local psp FFM A : 0.130105E+00 0.122740E-02 0.2 %
non-local psp FFM B : 0.238547E+01 0.225044E-01 2.8 %
>>> JOB COMPLETED AT Sat Apr 8 07:13:00 2017 <<<
Line search:
step= 1.00 grad=-1.5D-03 hess= 7.0D-04 energy= -102.334528 mode=accept
new step= 1.00 predicted energy= -102.334528
--------
Step 3
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.92068634 0.99062013 0.04857041
2 C 6.0000 -1.61732984 -0.35005093 -0.19147666
3 C 6.0000 -1.20365261 -1.37540993 0.82964291
4 O 8.0000 -0.18016896 -2.04381069 0.68205022
5 N 7.0000 -1.95888642 -1.49332110 1.93661234
6 C 6.0000 0.60765830 0.98703093 0.15557294
7 C 6.0000 1.31628259 0.42959412 -1.09467222
8 O 8.0000 1.97773224 1.12902315 -1.81868735
9 O 8.0000 1.18651502 -0.88981846 -1.33402245
10 N 7.0000 1.01296615 2.34910382 0.47147648
11 H 1.0000 -1.28070707 1.43478901 0.96463681
12 H 1.0000 -1.20658635 1.65802120 -0.75394430
13 H 1.0000 -1.34782454 -0.74517624 -1.15761199
14 H 1.0000 -2.68961749 -0.20588750 -0.20208161
15 H 1.0000 -2.79947964 -0.97817234 2.05505113
16 H 1.0000 -1.70356812 -2.16491209 2.62624152
17 H 1.0000 0.91291418 0.36836760 0.99182165
18 H 1.0000 0.74581536 -1.35743441 -0.59474415
19 H 1.0000 0.75577302 2.93850465 -0.30159437
20 H 1.0000 2.01622772 2.39370832 0.48203920
Atomic Mass
-----------
C 12.000000
O 15.994910
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 570.2502890450
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.4766566613 -1.9159079628 -0.5915158865
****************************************************
* *
* 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 Apr 8 07:13:01 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/SNWC/tntjob_70298/pspw-pbe-C5H10N2O3-70298.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
3: 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
aperiodic cutoff radius : 1.000
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
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 5 O : 3 N : 2 H : 10
number of electrons: spin up= 29 ( 29 per task) down= 29 ( 29 per task) (Fourier space)
number of orbitals : spin up= 29 ( 29 per task) down= 29 ( 29 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Sat Apr 8 07:13:22 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1023345279E+03 -0.40784E-07 0.36978E-10
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Apr 8 07:13:25 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 29.00000 down= 29.00000 (real space)
total energy : -0.1023345279E+03 ( -0.51167E+01/ion)
total orbital energy: -0.2912448297E+02 ( -0.10043E+01/electron)
hartree energy : 0.3952454581E+03 ( 0.13629E+02/electron)
exc-corr energy : -0.2804989795E+02 ( -0.96724E+00/electron)
ion-ion energy : 0.3136647278E+03 ( 0.15683E+02/ion)
kinetic (planewave) : 0.7362173338E+02 ( 0.25387E+01/electron)
V_local (planewave) : -0.8522133200E+03 ( -0.29387E+02/electron)
V_nl (planewave) : -0.4603229265E+01 ( -0.15873E+00/electron)
V_Coul (planewave) : 0.7904909163E+03 ( 0.27258E+02/electron)
V_xc. (planewave) : -0.3642058337E+02 ( -0.12559E+01/electron)
Virial Coefficient : -0.1395596268E+01
orbital energies:
-0.2115582E+00 ( -5.757eV)
-0.2236798E+00 ( -6.087eV)
-0.2509882E+00 ( -6.830eV)
-0.2658833E+00 ( -7.235eV)
-0.2748222E+00 ( -7.478eV)
-0.3198365E+00 ( -8.703eV)
-0.3253710E+00 ( -8.854eV)
-0.3389109E+00 ( -9.222eV)
-0.3502100E+00 ( -9.530eV)
-0.3690343E+00 ( -10.042eV)
-0.3780242E+00 ( -10.287eV)
-0.3922674E+00 ( -10.674eV)
-0.3962530E+00 ( -10.783eV)
-0.4155160E+00 ( -11.307eV)
-0.4206450E+00 ( -11.446eV)
-0.4573212E+00 ( -12.444eV)
-0.4673131E+00 ( -12.716eV)
-0.4811609E+00 ( -13.093eV)
-0.5261386E+00 ( -14.317eV)
-0.5442888E+00 ( -14.811eV)
-0.5666531E+00 ( -15.420eV)
-0.5955875E+00 ( -16.207eV)
-0.6545497E+00 ( -17.811eV)
-0.7417287E+00 ( -20.184eV)
-0.8248048E+00 ( -22.444eV)
-0.8685586E+00 ( -23.635eV)
-0.9196951E+00 ( -25.026eV)
-0.9847363E+00 ( -26.796eV)
-0.9967052E+00 ( -27.122eV)
Total PSPW energy : -0.1023345279E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.0175, -0.0119, -0.0166 )
spin down ( 0.0175, -0.0119, -0.0166 )
total ( 0.0175, -0.0119, -0.0166 )
ionic ( -0.0226, -0.0156, 0.0103 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -2.3243, -0.2139, 1.5591 ) au
|mu| = 2.8069 au, 7.1341 Debye
Translation force removed: ( 0.00031 0.00006 -0.00049)
============= Ion Gradients =================
Ion Forces:
1 C ( -0.000133 -0.002128 -0.000359 )
2 C ( -0.000423 -0.000261 0.001582 )
3 C ( 0.001935 -0.001119 -0.000937 )
4 O ( -0.000106 0.000019 0.001277 )
5 N ( -0.001970 -0.000224 -0.000600 )
6 C ( 0.001354 0.003180 0.000428 )
7 C ( 0.001191 -0.003250 -0.000279 )
8 O ( -0.002638 -0.000790 -0.000736 )
9 O ( 0.002301 0.005064 0.000006 )
10 N ( 0.000226 -0.001799 -0.001864 )
11 H ( -0.001350 0.000819 0.001740 )
12 H ( -0.000210 0.001307 -0.000631 )
13 H ( 0.000248 -0.000530 -0.001079 )
14 H ( -0.000857 0.000941 0.002554 )
15 H ( -0.002051 0.000586 0.000669 )
16 H ( 0.000702 -0.000654 0.001859 )
17 H ( -0.001928 -0.002506 0.001085 )
18 H ( -0.002379 -0.000038 0.001745 )
19 H ( -0.001196 0.001576 -0.000128 )
20 H ( 0.001235 -0.000203 0.002449 )
C.O.M. ( 0.000000 0.000000 -0.000000 )
===============================================
|F| = 0.121373E-01
|F|/nion = 0.606866E-03
max|Fatom|= 0.556189E-02 ( 0.286eV/Angstrom)
output psi filename:/home/bylaska/SNWC/tntjob_70298/pspw-pbe-C5H10N2O3-70298.movecs
== Timing ==
cputime in seconds
prologue : 0.210257E+02
main loop : 0.379698E+01
epilogue : 0.322840E+01
total : 0.280510E+02
cputime/step: 0.759396E+00 ( 5 evalulations, 1 linesearches)
Time spent doing total step percent
total time : 0.280861E+02 0.561723E+01 100.0 %
i/o time : 0.410759E+01 0.821517E+00 14.6 %
FFTs : 0.680058E+00 0.136012E+00 2.4 %
dot products : 0.297962E+00 0.595923E-01 1.1 %
geodesic : 0.150888E+00 0.301776E-01 0.5 %
fmf_dgemm : 0.143899E+00 0.287798E-01 0.5 %
m_diagonalize : 0.152326E-02 0.304651E-03 0.0 %
exchange correlation : 0.309598E+00 0.619195E-01 1.1 %
local pseudopotentials : 0.737465E+00 0.147493E+00 2.6 %
non-local pseudopotentials : 0.598171E+00 0.119634E+00 2.1 %
structure factors : 0.158686E-01 0.317371E-02 0.1 %
phase factors : 0.138998E-03 0.277996E-04 0.0 %
masking and packing : 0.266787E+00 0.533573E-01 0.9 %
queue fft : 0.986204E+00 0.197241E+00 3.5 %
queue fft (serial) : 0.393054E+00 0.786107E-01 1.4 %
queue fft (message passing): 0.567990E+00 0.113598E+00 2.0 %
non-local psp FFM : 0.130533E+00 0.261065E-01 0.5 %
non-local psp FMF : 0.315598E+00 0.631197E-01 1.1 %
non-local psp FFM A : 0.590293E-02 0.118059E-02 0.0 %
non-local psp FFM B : 0.113219E+00 0.226438E-01 0.4 %
>>> JOB COMPLETED AT Sat Apr 8 07:13:29 2017 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 3 -102.33452792 -8.3D-04 0.00518 0.00091 0.03331 0.10608 720.5
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 1.52981 -0.00101
2 Stretch 1 6 1.53209 -0.00087
3 Stretch 1 11 1.07985 -0.00176
4 Stretch 1 12 1.08222 -0.00159
5 Stretch 2 3 1.50505 -0.00091
6 Stretch 2 13 1.07804 -0.00174
7 Stretch 2 14 1.08199 -0.00063
8 Stretch 3 4 1.23128 -0.00006
9 Stretch 3 5 1.34524 -0.00184
10 Stretch 5 15 0.99298 -0.00183
11 Stretch 5 16 0.99590 -0.00165
12 Stretch 6 7 1.54143 -0.00021
13 Stretch 6 10 1.45579 0.00019
14 Stretch 6 17 1.08408 -0.00148
15 Stretch 7 8 1.20454 0.00104
16 Stretch 7 9 1.34721 0.00518
17 Stretch 9 18 0.97950 -0.00195
18 Stretch 10 19 1.00557 -0.00160
19 Stretch 10 20 1.00431 -0.00150
20 Bend 1 2 3 111.43360 -0.00106
21 Bend 1 2 13 110.36424 0.00055
22 Bend 1 2 14 109.63746 0.00034
23 Bend 1 6 7 113.75305 0.00057
24 Bend 1 6 10 106.89955 -0.00095
25 Bend 1 6 17 109.63960 0.00072
26 Bend 2 1 6 117.59187 0.00034
27 Bend 2 1 11 109.98411 0.00022
28 Bend 2 1 12 107.68544 -0.00050
29 Bend 2 3 4 121.12968 -0.00097
30 Bend 2 3 5 117.62602 0.00111
31 Bend 3 2 13 106.83505 0.00002
32 Bend 3 2 14 111.70443 0.00070
33 Bend 3 5 15 121.86608 -0.00015
34 Bend 3 5 16 119.01241 0.00014
35 Bend 4 3 5 121.17954 -0.00014
36 Bend 6 1 11 105.92025 -0.00046
37 Bend 6 1 12 108.46765 0.00029
38 Bend 6 7 8 122.00445 -0.00091
39 Bend 6 7 9 117.00031 0.00086
40 Bend 6 10 19 108.08144 -0.00074
41 Bend 6 10 20 108.78138 -0.00034
42 Bend 7 6 10 112.72898 0.00024
43 Bend 7 6 17 106.84857 -0.00044
44 Bend 7 9 18 112.13559 0.00080
45 Bend 8 7 9 120.98309 0.00003
46 Bend 10 6 17 106.74767 -0.00014
47 Bend 11 1 12 106.69842 0.00011
48 Bend 13 2 14 106.72660 -0.00052
49 Bend 15 5 16 118.96555 -0.00001
50 Bend 19 10 20 103.74224 -0.00022
51 Torsion 1 2 3 4 -84.75066 -0.00037
52 Torsion 1 2 3 5 92.35599 -0.00044
53 Torsion 1 6 7 8 112.01703 -0.00001
54 Torsion 1 6 7 9 -69.23988 -0.00047
55 Torsion 1 6 10 19 -63.88056 -0.00017
56 Torsion 1 6 10 20 -175.90351 0.00062
57 Torsion 2 1 6 7 58.70149 -0.00013
58 Torsion 2 1 6 10 -176.20697 -0.00015
59 Torsion 2 1 6 17 -60.85453 -0.00045
60 Torsion 2 3 5 15 4.63446 -0.00013
61 Torsion 2 3 5 16 -179.95333 -0.00027
62 Torsion 3 2 1 6 53.35245 -0.00043
63 Torsion 3 2 1 11 -67.93806 -0.00025
64 Torsion 3 2 1 12 176.15785 -0.00021
65 Torsion 4 3 2 13 35.87104 -0.00030
66 Torsion 4 3 2 14 152.23535 -0.00054
67 Torsion 4 3 5 15 -178.26042 -0.00024
68 Torsion 4 3 5 16 -2.84821 -0.00037
69 Torsion 5 3 2 13 -147.02232 -0.00038
70 Torsion 5 3 2 14 -30.65801 -0.00062
71 Torsion 6 1 2 13 -65.17600 -0.00014
72 Torsion 6 1 2 14 177.54025 -0.00004
73 Torsion 6 7 9 18 -7.93260 -0.00032
74 Torsion 7 6 1 11 -177.92707 0.00002
75 Torsion 7 6 1 12 -63.70478 0.00005
76 Torsion 7 6 10 19 61.82980 0.00002
77 Torsion 7 6 10 20 -50.19314 0.00081
78 Torsion 8 7 6 10 -9.89977 0.00064
79 Torsion 8 7 6 17 -126.85495 0.00095
80 Torsion 8 7 9 18 170.82415 -0.00078
81 Torsion 9 7 6 10 168.84331 0.00018
82 Torsion 9 7 6 17 51.88814 0.00049
83 Torsion 10 6 1 11 -52.83553 0.00000
84 Torsion 10 6 1 12 61.38676 0.00003
85 Torsion 11 1 2 13 173.53349 0.00004
86 Torsion 11 1 2 14 56.24974 0.00015
87 Torsion 11 1 6 17 62.51691 -0.00030
88 Torsion 12 1 2 13 57.62940 0.00008
89 Torsion 12 1 2 14 -59.65434 0.00018
90 Torsion 12 1 6 17 176.73920 -0.00027
91 Torsion 17 6 10 19 178.84480 -0.00047
92 Torsion 17 6 10 20 66.82185 0.00032
****************************************************
* *
* 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 Apr 8 07:13:29 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/SNWC/tntjob_70298/pspw-pbe-C5H10N2O3-70298.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
3: 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
aperiodic cutoff radius : 1.000
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
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 5 O : 3 N : 2 H : 10
number of electrons: spin up= 29 ( 29 per task) down= 29 ( 29 per task) (Fourier space)
number of orbitals : spin up= 29 ( 29 per task) down= 29 ( 29 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Sat Apr 8 07:13:50 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1023338950E+03 -0.38253E-03 0.21620E-01
20 -0.1023348374E+03 -0.16369E-04 0.41056E-04
30 -0.1023348847E+03 -0.10233E-05 0.17491E-05
40 -0.1023348880E+03 -0.89598E-07 0.77315E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Apr 8 07:14:43 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 29.00000 down= 29.00000 (real space)
total energy : -0.1023348880E+03 ( -0.51167E+01/ion)
total orbital energy: -0.2911851209E+02 ( -0.10041E+01/electron)
hartree energy : 0.3951350975E+03 ( 0.13625E+02/electron)
exc-corr energy : -0.2804267264E+02 ( -0.96699E+00/electron)
ion-ion energy : 0.3135501538E+03 ( 0.15678E+02/ion)
kinetic (planewave) : 0.7359545382E+02 ( 0.25378E+01/electron)
V_local (planewave) : -0.8519761484E+03 ( -0.29378E+02/electron)
V_nl (planewave) : -0.4596772073E+01 ( -0.15851E+00/electron)
V_Coul (planewave) : 0.7902701949E+03 ( 0.27251E+02/electron)
V_xc. (planewave) : -0.3641124038E+02 ( -0.12556E+01/electron)
Virial Coefficient : -0.1395656397E+01
orbital energies:
-0.2099454E+00 ( -5.713eV)
-0.2228061E+00 ( -6.063eV)
-0.2521890E+00 ( -6.862eV)
-0.2652187E+00 ( -7.217eV)
-0.2752411E+00 ( -7.490eV)
-0.3189318E+00 ( -8.679eV)
-0.3245665E+00 ( -8.832eV)
-0.3403771E+00 ( -9.262eV)
-0.3500668E+00 ( -9.526eV)
-0.3694881E+00 ( -10.054eV)
-0.3779041E+00 ( -10.283eV)
-0.3922872E+00 ( -10.675eV)
-0.3969647E+00 ( -10.802eV)
-0.4155894E+00 ( -11.309eV)
-0.4213464E+00 ( -11.466eV)
-0.4576620E+00 ( -12.454eV)
-0.4673505E+00 ( -12.717eV)
-0.4808865E+00 ( -13.086eV)
-0.5258946E+00 ( -14.310eV)
-0.5438218E+00 ( -14.798eV)
-0.5661017E+00 ( -15.405eV)
-0.5947995E+00 ( -16.185eV)
-0.6546203E+00 ( -17.813eV)
-0.7417060E+00 ( -20.183eV)
-0.8243490E+00 ( -22.432eV)
-0.8683524E+00 ( -23.629eV)
-0.9186139E+00 ( -24.997eV)
-0.9849997E+00 ( -26.803eV)
-0.9971756E+00 ( -27.135eV)
Total PSPW energy : -0.1023348880E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.0179, -0.0121, -0.0180 )
spin down ( 0.0179, -0.0121, -0.0180 )
total ( 0.0179, -0.0121, -0.0180 )
ionic ( -0.0224, -0.0159, 0.0091 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -2.3376, -0.2188, 1.5743 ) au
|mu| = 2.8268 au, 7.1845 Debye
output psi filename:/home/bylaska/SNWC/tntjob_70298/pspw-pbe-C5H10N2O3-70298.movecs
== Timing ==
cputime in seconds
prologue : 0.210309E+02
main loop : 0.533666E+02
epilogue : 0.313630E+01
total : 0.775338E+02
cputime/step: 0.586446E+00 ( 91 evalulations, 40 linesearches)
Time spent doing total step percent
total time : 0.775694E+02 0.852410E+00 100.0 %
i/o time : 0.402316E+01 0.442106E-01 5.2 %
FFTs : 0.114757E+02 0.126106E+00 14.8 %
dot products : 0.309459E+01 0.340065E-01 4.0 %
geodesic : 0.637767E+01 0.700843E-01 8.2 %
fmf_dgemm : 0.544349E+01 0.598185E-01 7.0 %
m_diagonalize : 0.317621E-01 0.349034E-03 0.0 %
exchange correlation : 0.561469E+01 0.616999E-01 7.2 %
local pseudopotentials : 0.310313E+00 0.341003E-02 0.4 %
non-local pseudopotentials : 0.842091E+01 0.925374E-01 10.9 %
structure factors : 0.187560E+00 0.206109E-02 0.2 %
phase factors : 0.136851E-03 0.150386E-05 0.0 %
masking and packing : 0.409771E+01 0.450298E-01 5.3 %
queue fft : 0.179762E+02 0.197540E+00 23.2 %
queue fft (serial) : 0.711458E+01 0.781822E-01 9.2 %
queue fft (message passing): 0.104019E+02 0.114306E+00 13.4 %
non-local psp FFM : 0.239434E+01 0.263114E-01 3.1 %
non-local psp FMF : 0.575796E+01 0.632743E-01 7.4 %
non-local psp FFM A : 0.116376E+00 0.127886E-02 0.2 %
non-local psp FFM B : 0.207014E+01 0.227488E-01 2.7 %
>>> JOB COMPLETED AT Sat Apr 8 07:14:46 2017 <<<
Line search:
step= 1.00 grad=-6.2D-04 hess= 2.6D-04 energy= -102.334888 mode=downhill
new step= 1.19 predicted energy= -102.334898
--------
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 -0.92186871 0.99251077 0.04588079
2 C 6.0000 -1.61308721 -0.35520805 -0.18535011
3 C 6.0000 -1.19463498 -1.38031537 0.83608808
4 O 8.0000 -0.16238734 -2.04144230 0.70792975
5 N 7.0000 -1.96763530 -1.50642536 1.93098441
6 C 6.0000 0.60860513 0.99816064 0.14814986
7 C 6.0000 1.31155471 0.43038746 -1.10259642
8 O 8.0000 1.96138569 1.12726655 -1.84279400
9 O 8.0000 1.17497355 -0.88415049 -1.33036243
10 N 7.0000 1.02963081 2.34905624 0.46330415
11 H 1.0000 -1.28232927 1.43899195 0.96232939
12 H 1.0000 -1.20483719 1.66250097 -0.75753715
13 H 1.0000 -1.33605280 -0.74642732 -1.15280987
14 H 1.0000 -2.68532241 -0.21358130 -0.18869164
15 H 1.0000 -2.82088818 -1.00208722 2.03136709
16 H 1.0000 -1.70951984 -2.17080506 2.63024187
17 H 1.0000 0.89616514 0.37062156 0.98696947
18 H 1.0000 0.72455554 -1.33847383 -0.58162992
19 H 1.0000 0.78042186 2.95611960 -0.30171930
20 H 1.0000 2.03464795 2.38806978 0.49512649
Atomic Mass
-----------
C 12.000000
O 15.994910
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 570.0052623049
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.4421989817 -1.9465159229 -0.7277596650
****************************************************
* *
* 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 Apr 8 07:14:47 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/SNWC/tntjob_70298/pspw-pbe-C5H10N2O3-70298.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
3: 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
aperiodic cutoff radius : 1.000
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
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 5 O : 3 N : 2 H : 10
number of electrons: spin up= 29 ( 29 per task) down= 29 ( 29 per task) (Fourier space)
number of orbitals : spin up= 29 ( 29 per task) down= 29 ( 29 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Sat Apr 8 07:15:09 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1023348622E+03 -0.14421E-04 0.81431E-03
20 -0.1023348979E+03 -0.62673E-06 0.15548E-05
30 -0.1023348997E+03 -0.78769E-07 0.63940E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Apr 8 07:15:45 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 29.00000 down= 29.00000 (real space)
total energy : -0.1023348997E+03 ( -0.51167E+01/ion)
total orbital energy: -0.2911746658E+02 ( -0.10041E+01/electron)
hartree energy : 0.3951143332E+03 ( 0.13625E+02/electron)
exc-corr energy : -0.2804128892E+02 ( -0.96694E+00/electron)
ion-ion energy : 0.3135287382E+03 ( 0.15676E+02/ion)
kinetic (planewave) : 0.7359043832E+02 ( 0.25376E+01/electron)
V_local (planewave) : -0.8519316184E+03 ( -0.29377E+02/electron)
V_nl (planewave) : -0.4595502064E+01 ( -0.15847E+00/electron)
V_Coul (planewave) : 0.7902286663E+03 ( 0.27249E+02/electron)
V_xc. (planewave) : -0.3640945075E+02 ( -0.12555E+01/electron)
Virial Coefficient : -0.1395669155E+01
orbital energies:
-0.2096396E+00 ( -5.705eV)
-0.2226419E+00 ( -6.058eV)
-0.2524162E+00 ( -6.869eV)
-0.2650895E+00 ( -7.214eV)
-0.2753169E+00 ( -7.492eV)
-0.3187254E+00 ( -8.673eV)
-0.3244274E+00 ( -8.828eV)
-0.3406720E+00 ( -9.270eV)
-0.3500371E+00 ( -9.525eV)
-0.3695688E+00 ( -10.057eV)
-0.3778900E+00 ( -10.283eV)
-0.3922967E+00 ( -10.675eV)
-0.3971005E+00 ( -10.806eV)
-0.4156107E+00 ( -11.309eV)
-0.4214824E+00 ( -11.469eV)
-0.4577320E+00 ( -12.456eV)
-0.4673612E+00 ( -12.718eV)
-0.4808387E+00 ( -13.084eV)
-0.5258513E+00 ( -14.309eV)
-0.5437312E+00 ( -14.796eV)
-0.5659975E+00 ( -15.402eV)
-0.5946492E+00 ( -16.181eV)
-0.6546389E+00 ( -17.814eV)
-0.7417051E+00 ( -20.183eV)
-0.8242701E+00 ( -22.430eV)
-0.8683112E+00 ( -23.628eV)
-0.9184025E+00 ( -24.991eV)
-0.9850516E+00 ( -26.805eV)
-0.9972778E+00 ( -27.138eV)
Total PSPW energy : -0.1023348997E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.0180, -0.0122, -0.0183 )
spin down ( 0.0180, -0.0122, -0.0183 )
total ( 0.0180, -0.0122, -0.0183 )
ionic ( -0.0224, -0.0160, 0.0089 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -2.3401, -0.2194, 1.5771 ) au
|mu| = 2.8304 au, 7.1939 Debye
Translation force removed: ( 0.00005 0.00026 -0.00008)
============= Ion Gradients =================
Ion Forces:
1 C ( 0.000895 0.000606 -0.000568 )
2 C ( 0.002613 0.000177 -0.000407 )
3 C ( 0.001430 -0.001431 0.000925 )
4 O ( -0.001428 0.001985 -0.000877 )
5 N ( -0.002250 -0.000292 0.000289 )
6 C ( 0.002014 -0.001916 0.001124 )
7 C ( 0.000992 0.001633 -0.002515 )
8 O ( -0.002740 -0.002161 0.000594 )
9 O ( 0.000422 0.000180 0.002122 )
10 N ( 0.000135 0.001747 -0.001380 )
11 H ( -0.000680 0.000319 0.000760 )
12 H ( -0.001162 -0.000287 -0.000675 )
13 H ( -0.001013 -0.000750 -0.000844 )
14 H ( -0.000593 0.000310 0.001319 )
15 H ( 0.000675 -0.001084 0.000389 )
16 H ( -0.000098 0.000452 0.000017 )
17 H ( -0.000051 -0.001428 -0.000354 )
18 H ( 0.000846 -0.000487 -0.000879 )
19 H ( -0.000019 -0.000741 0.000630 )
20 H ( -0.000808 -0.000940 0.001220 )
C.O.M. ( 0.000000 0.000000 -0.000000 )
===============================================
|F| = 0.916547E-02
|F|/nion = 0.458273E-03
max|Fatom|= 0.353928E-02 ( 0.182eV/Angstrom)
output psi filename:/home/bylaska/SNWC/tntjob_70298/pspw-pbe-C5H10N2O3-70298.movecs
== Timing ==
cputime in seconds
prologue : 0.218025E+02
main loop : 0.377229E+02
epilogue : 0.314576E+01
total : 0.626712E+02
cputime/step: 0.598777E+00 ( 63 evalulations, 28 linesearches)
Time spent doing total step percent
total time : 0.627070E+02 0.995349E+00 100.0 %
i/o time : 0.402461E+01 0.638826E-01 6.4 %
FFTs : 0.795028E+01 0.126195E+00 12.7 %
dot products : 0.226298E+01 0.359203E-01 3.6 %
geodesic : 0.441818E+01 0.701298E-01 7.0 %
fmf_dgemm : 0.381685E+01 0.605849E-01 6.1 %
m_diagonalize : 0.225077E-01 0.357264E-03 0.0 %
exchange correlation : 0.388280E+01 0.616318E-01 6.2 %
local pseudopotentials : 0.731922E+00 0.116178E-01 1.2 %
non-local pseudopotentials : 0.596769E+01 0.947253E-01 9.5 %
structure factors : 0.130610E+00 0.207318E-02 0.2 %
phase factors : 0.171899E-03 0.272855E-05 0.0 %
masking and packing : 0.297961E+01 0.472954E-01 4.8 %
queue fft : 0.124198E+02 0.197140E+00 19.8 %
queue fft (serial) : 0.501466E+01 0.795977E-01 8.0 %
queue fft (message passing): 0.707392E+01 0.112284E+00 11.3 %
non-local psp FFM : 0.165387E+01 0.262520E-01 2.6 %
non-local psp FMF : 0.400150E+01 0.635159E-01 6.4 %
non-local psp FFM A : 0.799969E-01 0.126979E-02 0.1 %
non-local psp FFM B : 0.143006E+01 0.226994E-01 2.3 %
>>> JOB COMPLETED AT Sat Apr 8 07:15:49 2017 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 4 -102.33489968 -3.7D-04 0.00292 0.00063 0.02193 0.04910 861.3
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 1.53219 0.00054
2 Stretch 1 6 1.53390 -0.00129
3 Stretch 1 11 1.08127 -0.00101
4 Stretch 1 12 1.08372 -0.00080
5 Stretch 2 3 1.50641 0.00066
6 Stretch 2 13 1.07971 -0.00082
7 Stretch 2 14 1.08155 -0.00058
8 Stretch 3 4 1.23250 0.00223
9 Stretch 3 5 1.34619 -0.00129
10 Stretch 5 15 0.99623 0.00100
11 Stretch 5 16 0.99849 0.00052
12 Stretch 6 7 1.54301 -0.00039
13 Stretch 6 10 1.44966 -0.00064
14 Stretch 6 17 1.08633 -0.00041
15 Stretch 7 8 1.20657 0.00292
16 Stretch 7 9 1.34110 0.00052
17 Stretch 9 18 0.98483 0.00097
18 Stretch 10 19 1.00791 0.00078
19 Stretch 10 20 1.00628 0.00081
20 Bend 1 2 3 111.77245 -0.00030
21 Bend 1 2 13 109.76641 -0.00010
22 Bend 1 2 14 109.42237 0.00015
23 Bend 1 6 7 113.52535 -0.00021
24 Bend 1 6 10 107.92129 0.00108
25 Bend 1 6 17 108.26853 -0.00044
26 Bend 2 1 6 117.60846 -0.00068
27 Bend 2 1 11 109.92109 0.00023
28 Bend 2 1 12 108.30800 0.00061
29 Bend 2 3 4 121.81430 0.00107
30 Bend 2 3 5 117.11181 -0.00023
31 Bend 3 2 13 106.84138 -0.00004
32 Bend 3 2 14 111.50554 0.00032
33 Bend 3 5 15 121.75790 -0.00026
34 Bend 3 5 16 118.91300 0.00002
35 Bend 4 3 5 121.01346 -0.00085
36 Bend 6 1 11 105.93770 0.00016
37 Bend 6 1 12 107.91934 -0.00021
38 Bend 6 7 8 122.01280 -0.00035
39 Bend 6 7 9 116.86877 -0.00006
40 Bend 6 10 19 108.93192 -0.00005
41 Bend 6 10 20 109.45531 0.00020
42 Bend 7 6 10 112.75594 -0.00060
43 Bend 7 6 17 107.02260 0.00031
44 Bend 7 9 18 111.69369 -0.00071
45 Bend 8 7 9 121.11734 0.00041
46 Bend 10 6 17 107.07166 -0.00017
47 Bend 11 1 12 106.61971 -0.00008
48 Bend 13 2 14 107.40054 -0.00004
49 Bend 15 5 16 119.18874 0.00024
50 Bend 19 10 20 104.33520 -0.00034
51 Torsion 1 2 3 4 -83.75459 -0.00008
52 Torsion 1 2 3 5 93.44437 -0.00019
53 Torsion 1 6 7 8 111.66385 0.00102
54 Torsion 1 6 7 9 -68.71177 0.00119
55 Torsion 1 6 10 19 -63.97280 -0.00002
56 Torsion 1 6 10 20 -177.47386 0.00029
57 Torsion 2 1 6 7 58.42304 0.00004
58 Torsion 2 1 6 10 -175.83236 -0.00006
59 Torsion 2 1 6 17 -60.25865 0.00008
60 Torsion 2 3 5 15 5.01439 -0.00008
61 Torsion 2 3 5 16 -179.32868 -0.00013
62 Torsion 3 2 1 6 53.30365 -0.00012
63 Torsion 3 2 1 11 -67.97029 -0.00002
64 Torsion 3 2 1 12 175.90322 -0.00040
65 Torsion 4 3 2 13 36.33728 -0.00040
66 Torsion 4 3 2 14 153.40886 -0.00029
67 Torsion 4 3 5 15 -177.76282 -0.00014
68 Torsion 4 3 5 16 -2.10589 -0.00019
69 Torsion 5 3 2 13 -146.46376 -0.00052
70 Torsion 5 3 2 14 -29.39218 -0.00041
71 Torsion 6 1 2 13 -65.05860 0.00018
72 Torsion 6 1 2 14 177.31809 0.00020
73 Torsion 6 7 9 18 -7.41430 0.00016
74 Torsion 7 6 1 11 -178.26316 0.00000
75 Torsion 7 6 1 12 -64.37457 -0.00011
76 Torsion 7 6 10 19 62.22487 0.00010
77 Torsion 7 6 10 20 -51.27619 0.00042
78 Torsion 8 7 6 10 -11.46600 0.00021
79 Torsion 8 7 6 17 -128.94060 0.00056
80 Torsion 8 7 9 18 172.21367 0.00032
81 Torsion 9 7 6 10 168.15838 0.00037
82 Torsion 9 7 6 17 50.68379 0.00072
83 Torsion 10 6 1 11 -52.51856 -0.00009
84 Torsion 10 6 1 12 61.37003 -0.00020
85 Torsion 11 1 2 13 173.66746 0.00028
86 Torsion 11 1 2 14 56.04415 0.00030
87 Torsion 11 1 6 17 63.05515 0.00004
88 Torsion 12 1 2 13 57.54096 -0.00010
89 Torsion 12 1 2 14 -60.08234 -0.00008
90 Torsion 12 1 6 17 176.94374 -0.00007
91 Torsion 17 6 10 19 179.67052 0.00003
92 Torsion 17 6 10 20 66.16946 0.00035
****************************************************
* *
* 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 Apr 8 07:15:50 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/SNWC/tntjob_70298/pspw-pbe-C5H10N2O3-70298.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
3: 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
aperiodic cutoff radius : 1.000
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
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 5 O : 3 N : 2 H : 10
number of electrons: spin up= 29 ( 29 per task) down= 29 ( 29 per task) (Fourier space)
number of orbitals : spin up= 29 ( 29 per task) down= 29 ( 29 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Sat Apr 8 07:16:11 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1023343821E+03 -0.27056E-03 0.17316E-01
20 -0.1023350850E+03 -0.13241E-04 0.29427E-04
30 -0.1023351234E+03 -0.79707E-06 0.20260E-05
40 -0.1023351258E+03 -0.84945E-07 0.52183E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Apr 8 07:17:02 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 29.00000 down= 29.00000 (real space)
total energy : -0.1023351258E+03 ( -0.51168E+01/ion)
total orbital energy: -0.2910618893E+02 ( -0.10037E+01/electron)
hartree energy : 0.3950573716E+03 ( 0.13623E+02/electron)
exc-corr energy : -0.2804094966E+02 ( -0.96693E+00/electron)
ion-ion energy : 0.3134603437E+03 ( 0.15673E+02/ion)
kinetic (planewave) : 0.7359561585E+02 ( 0.25378E+01/electron)
V_local (planewave) : -0.8518087371E+03 ( -0.29373E+02/electron)
V_nl (planewave) : -0.4598770262E+01 ( -0.15858E+00/electron)
V_Coul (planewave) : 0.7901147433E+03 ( 0.27245E+02/electron)
V_xc. (planewave) : -0.3640904071E+02 ( -0.12555E+01/electron)
Virial Coefficient : -0.1395488082E+01
orbital energies:
-0.2086153E+00 ( -5.677eV)
-0.2225597E+00 ( -6.056eV)
-0.2523685E+00 ( -6.867eV)
-0.2646213E+00 ( -7.201eV)
-0.2757868E+00 ( -7.505eV)
-0.3177659E+00 ( -8.647eV)
-0.3237157E+00 ( -8.809eV)
-0.3403153E+00 ( -9.261eV)
-0.3492861E+00 ( -9.505eV)
-0.3694697E+00 ( -10.054eV)
-0.3778025E+00 ( -10.281eV)
-0.3926216E+00 ( -10.684eV)
-0.3972902E+00 ( -10.811eV)
-0.4153303E+00 ( -11.302eV)
-0.4221933E+00 ( -11.489eV)
-0.4575342E+00 ( -12.450eV)
-0.4673611E+00 ( -12.718eV)
-0.4804410E+00 ( -13.074eV)
-0.5253925E+00 ( -14.297eV)
-0.5438080E+00 ( -14.798eV)
-0.5656225E+00 ( -15.391eV)
-0.5943550E+00 ( -16.173eV)
-0.6540736E+00 ( -17.798eV)
-0.7410440E+00 ( -20.165eV)
-0.8241233E+00 ( -22.426eV)
-0.8683887E+00 ( -23.630eV)
-0.9179488E+00 ( -24.979eV)
-0.9856749E+00 ( -26.822eV)
-0.9975847E+00 ( -27.146eV)
Total PSPW energy : -0.1023351258E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.0165, -0.0130, -0.0231 )
spin down ( 0.0165, -0.0130, -0.0231 )
total ( 0.0165, -0.0130, -0.0231 )
ionic ( -0.0236, -0.0168, 0.0046 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -2.3278, -0.2238, 1.6053 ) au
|mu| = 2.8365 au, 7.2092 Debye
output psi filename:/home/bylaska/SNWC/tntjob_70298/pspw-pbe-C5H10N2O3-70298.movecs
== Timing ==
cputime in seconds
prologue : 0.210308E+02
main loop : 0.517286E+02
epilogue : 0.333688E+01
total : 0.760962E+02
cputime/step: 0.587825E+00 ( 88 evalulations, 39 linesearches)
Time spent doing total step percent
total time : 0.761311E+02 0.865126E+00 100.0 %
i/o time : 0.422170E+01 0.479738E-01 5.5 %
FFTs : 0.110859E+02 0.125976E+00 14.6 %
dot products : 0.295495E+01 0.335790E-01 3.9 %
geodesic : 0.624219E+01 0.709340E-01 8.2 %
fmf_dgemm : 0.533485E+01 0.606233E-01 7.0 %
m_diagonalize : 0.301370E-01 0.342466E-03 0.0 %
exchange correlation : 0.541331E+01 0.615148E-01 7.1 %
local pseudopotentials : 0.305883E+00 0.347594E-02 0.4 %
non-local pseudopotentials : 0.813841E+01 0.924819E-01 10.7 %
structure factors : 0.174070E+00 0.197807E-02 0.2 %
phase factors : 0.139952E-03 0.159036E-05 0.0 %
masking and packing : 0.416137E+01 0.472882E-01 5.5 %
queue fft : 0.173567E+02 0.197235E+00 22.8 %
queue fft (serial) : 0.700389E+01 0.795897E-01 9.2 %
queue fft (message passing): 0.988618E+01 0.112343E+00 13.0 %
non-local psp FFM : 0.230324E+01 0.261732E-01 3.0 %
non-local psp FMF : 0.559348E+01 0.635623E-01 7.3 %
non-local psp FFM A : 0.112203E+00 0.127504E-02 0.1 %
non-local psp FFM B : 0.199664E+01 0.226891E-01 2.6 %
>>> JOB COMPLETED AT Sat Apr 8 07:17:06 2017 <<<
Line search:
step= 1.00 grad=-3.1D-04 hess= 8.7D-05 energy= -102.335126 mode=downhill
new step= 1.81 predicted energy= -102.335182
--------
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 -0.91624981 0.99612415 0.04612155
2 C 6.0000 -1.61379126 -0.34922200 -0.17863376
3 C 6.0000 -1.19710459 -1.37938573 0.83687438
4 O 8.0000 -0.16055100 -2.02622733 0.70087679
5 N 7.0000 -1.98330491 -1.52049154 1.92499431
6 C 6.0000 0.61898552 1.00285438 0.13950655
7 C 6.0000 1.31165603 0.42452335 -1.11430961
8 O 8.0000 1.93036437 1.11310829 -1.88456157
9 O 8.0000 1.19228555 -0.89208737 -1.31006177
10 N 7.0000 1.03345947 2.35229698 0.45554195
11 H 1.0000 -1.27234713 1.44556067 0.96724533
12 H 1.0000 -1.20655333 1.66729180 -0.75809283
13 H 1.0000 -1.34372519 -0.73893929 -1.15256151
14 H 1.0000 -2.68612940 -0.19996987 -0.16521366
15 H 1.0000 -2.84485512 -1.02961131 2.01986551
16 H 1.0000 -1.72090691 -2.18183656 2.62638903
17 H 1.0000 0.90250128 0.36850470 0.97827387
18 H 1.0000 0.76036742 -1.34361821 -0.54763527
19 H 1.0000 0.78268101 2.96947146 -0.30039255
20 H 1.0000 2.03659516 2.39642266 0.51065379
Atomic Mass
-----------
C 12.000000
O 15.994910
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 569.8263259049
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.6113707406 -2.0718430832 -1.3801278634
****************************************************
* *
* 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 Apr 8 07:17:06 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/SNWC/tntjob_70298/pspw-pbe-C5H10N2O3-70298.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
3: 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
aperiodic cutoff radius : 1.000
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
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 5 O : 3 N : 2 H : 10
number of electrons: spin up= 29 ( 29 per task) down= 29 ( 29 per task) (Fourier space)
number of orbitals : spin up= 29 ( 29 per task) down= 29 ( 29 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Sat Apr 8 07:17:27 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1023347005E+03 -0.17496E-03 0.11199E-01
20 -0.1023351551E+03 -0.85402E-05 0.18949E-04
30 -0.1023351800E+03 -0.52884E-06 0.13169E-05
40 -0.1023351815E+03 -0.91819E-07 0.27551E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Apr 8 07:18:16 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 29.00000 down= 29.00000 (real space)
total energy : -0.1023351815E+03 ( -0.51168E+01/ion)
total orbital energy: -0.2909719268E+02 ( -0.10034E+01/electron)
hartree energy : 0.3950118813E+03 ( 0.13621E+02/electron)
exc-corr energy : -0.2804072585E+02 ( -0.96692E+00/electron)
ion-ion energy : 0.3134058351E+03 ( 0.15670E+02/ion)
kinetic (planewave) : 0.7360006192E+02 ( 0.25379E+01/electron)
V_local (planewave) : -0.8517108053E+03 ( -0.29369E+02/electron)
V_nl (planewave) : -0.4601428598E+01 ( -0.15867E+00/electron)
V_Coul (planewave) : 0.7900237627E+03 ( 0.27242E+02/electron)
V_xc. (planewave) : -0.3640878335E+02 ( -0.12555E+01/electron)
Virial Coefficient : -0.1395341959E+01
orbital energies:
-0.2077936E+00 ( -5.654eV)
-0.2225172E+00 ( -6.055eV)
-0.2522568E+00 ( -6.864eV)
-0.2642997E+00 ( -7.192eV)
-0.2761332E+00 ( -7.514eV)
-0.3169927E+00 ( -8.626eV)
-0.3231537E+00 ( -8.794eV)
-0.3399842E+00 ( -9.252eV)
-0.3487221E+00 ( -9.489eV)
-0.3693761E+00 ( -10.051eV)
-0.3777540E+00 ( -10.279eV)
-0.3928530E+00 ( -10.690eV)
-0.3974466E+00 ( -10.815eV)
-0.4151269E+00 ( -11.296eV)
-0.4227553E+00 ( -11.504eV)
-0.4573683E+00 ( -12.446eV)
-0.4673707E+00 ( -12.718eV)
-0.4801390E+00 ( -13.065eV)
-0.5250165E+00 ( -14.287eV)
-0.5438947E+00 ( -14.800eV)
-0.5653139E+00 ( -15.383eV)
-0.5941242E+00 ( -16.167eV)
-0.6536219E+00 ( -17.786eV)
-0.7405107E+00 ( -20.150eV)
-0.8240151E+00 ( -22.423eV)
-0.8684224E+00 ( -23.631eV)
-0.9176080E+00 ( -24.970eV)
-0.9861599E+00 ( -26.835eV)
-0.9978658E+00 ( -27.154eV)
Total PSPW energy : -0.1023351815E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.0154, -0.0137, -0.0269 )
spin down ( 0.0154, -0.0137, -0.0269 )
total ( 0.0154, -0.0137, -0.0269 )
ionic ( -0.0246, -0.0176, 0.0012 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -2.3173, -0.2270, 1.6274 ) au
|mu| = 2.8408 au, 7.2201 Debye
Translation force removed: ( 0.00013 0.00000 0.00026)
============= Ion Gradients =================
Ion Forces:
1 C ( 0.000611 0.002733 -0.000338 )
2 C ( 0.001509 0.000572 -0.002285 )
3 C ( -0.002351 0.002014 -0.000024 )
4 O ( 0.000650 -0.001507 0.002514 )
5 N ( 0.001434 -0.001643 -0.001129 )
6 C ( -0.000688 -0.003904 0.001678 )
7 C ( -0.001506 0.002637 -0.000433 )
8 O ( -0.001447 0.001214 -0.001164 )
9 O ( 0.000991 -0.003012 0.001805 )
10 N ( 0.000817 0.002072 -0.000547 )
11 H ( 0.000282 -0.000238 -0.001389 )
12 H ( -0.000521 -0.001153 0.000369 )
13 H ( -0.002068 -0.000158 0.000736 )
14 H ( 0.000026 0.000515 -0.000195 )
15 H ( 0.000863 -0.000502 -0.000281 )
16 H ( -0.000537 0.000772 -0.000712 )
17 H ( 0.000149 0.000587 -0.001581 )
18 H ( -0.000617 0.000736 -0.002067 )
19 H ( 0.000519 -0.001255 -0.000055 )
20 H ( -0.000852 -0.000177 0.000100 )
C.O.M. ( 0.000000 -0.000000 0.000000 )
===============================================
|F| = 0.106740E-01
|F|/nion = 0.533701E-03
max|Fatom|= 0.430507E-02 ( 0.221eV/Angstrom)
output psi filename:/home/bylaska/SNWC/tntjob_70298/pspw-pbe-C5H10N2O3-70298.movecs
== Timing ==
cputime in seconds
prologue : 0.210213E+02
main loop : 0.498769E+02
epilogue : 0.332705E+01
total : 0.742252E+02
cputime/step: 0.593772E+00 ( 84 evalulations, 37 linesearches)
Time spent doing total step percent
total time : 0.742599E+02 0.884046E+00 100.0 %
i/o time : 0.420276E+01 0.500328E-01 5.7 %
FFTs : 0.105941E+02 0.126120E+00 14.3 %
dot products : 0.292447E+01 0.348151E-01 3.9 %
geodesic : 0.584260E+01 0.695547E-01 7.9 %
fmf_dgemm : 0.506010E+01 0.602392E-01 6.8 %
m_diagonalize : 0.286198E-01 0.340711E-03 0.0 %
exchange correlation : 0.517788E+01 0.616415E-01 7.0 %
local pseudopotentials : 0.732331E+00 0.871823E-02 1.0 %
non-local pseudopotentials : 0.791022E+01 0.941693E-01 10.7 %
structure factors : 0.171381E+00 0.204025E-02 0.2 %
phase factors : 0.189065E-03 0.225077E-05 0.0 %
masking and packing : 0.398617E+01 0.474545E-01 5.4 %
queue fft : 0.165721E+02 0.197287E+00 22.3 %
queue fft (serial) : 0.668438E+01 0.795760E-01 9.0 %
queue fft (message passing): 0.944529E+01 0.112444E+00 12.7 %
non-local psp FFM : 0.220291E+01 0.262251E-01 3.0 %
non-local psp FMF : 0.533962E+01 0.635669E-01 7.2 %
non-local psp FFM A : 0.106257E+00 0.126496E-02 0.1 %
non-local psp FFM B : 0.191215E+01 0.227637E-01 2.6 %
>>> JOB COMPLETED AT Sat Apr 8 07:18:20 2017 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 5 -102.33518146 -2.8D-04 0.00230 0.00068 0.02547 0.07884 1012.1
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 1.53200 0.00006
2 Stretch 1 6 1.53809 0.00113
3 Stretch 1 11 1.08502 0.00124
4 Stretch 1 12 1.08697 0.00105
5 Stretch 2 3 1.50536 -0.00163
6 Stretch 2 13 1.08321 0.00123
7 Stretch 2 14 1.08276 0.00012
8 Stretch 3 4 1.22937 -0.00115
9 Stretch 3 5 1.34982 0.00230
10 Stretch 5 15 0.99611 0.00106
11 Stretch 5 16 0.99909 0.00101
12 Stretch 6 7 1.54477 0.00095
13 Stretch 6 10 1.44660 -0.00094
14 Stretch 6 17 1.08918 0.00125
15 Stretch 7 8 1.20426 -0.00058
16 Stretch 7 9 1.33643 -0.00212
17 Stretch 9 18 0.98576 0.00150
18 Stretch 10 19 1.00759 0.00113
19 Stretch 10 20 1.00562 0.00073
20 Bend 1 2 3 112.08317 -0.00005
21 Bend 1 2 13 109.53186 -0.00038
22 Bend 1 2 14 109.15128 0.00018
23 Bend 1 6 7 113.36880 0.00060
24 Bend 1 6 10 107.65772 -0.00027
25 Bend 1 6 17 107.69964 -0.00044
26 Bend 2 1 6 117.85391 0.00002
27 Bend 2 1 11 109.80784 0.00013
28 Bend 2 1 12 108.18514 0.00011
29 Bend 2 3 4 121.25359 -0.00184
30 Bend 2 3 5 117.00819 0.00004
31 Bend 3 2 13 106.93666 -0.00017
32 Bend 3 2 14 111.10677 0.00017
33 Bend 3 5 15 121.93980 0.00015
34 Bend 3 5 16 118.82576 -0.00023
35 Bend 4 3 5 121.68637 0.00180
36 Bend 6 1 11 105.91610 -0.00021
37 Bend 6 1 12 107.98693 -0.00006
38 Bend 6 7 8 122.37396 0.00064
39 Bend 6 7 9 116.59394 -0.00033
40 Bend 6 10 19 109.64387 0.00053
41 Bend 6 10 20 109.79849 -0.00004
42 Bend 7 6 10 113.45830 0.00021
43 Bend 7 6 17 106.87500 -0.00038
44 Bend 7 9 18 112.15470 -0.00015
45 Bend 8 7 9 121.03210 -0.00031
46 Bend 10 6 17 107.48601 0.00022
47 Bend 11 1 12 106.54026 0.00001
48 Bend 13 2 14 107.91812 0.00024
49 Bend 15 5 16 119.11088 0.00009
50 Bend 19 10 20 105.21935 -0.00013
51 Torsion 1 2 3 4 -82.69862 0.00003
52 Torsion 1 2 3 5 94.72497 -0.00001
53 Torsion 1 6 7 8 109.91626 0.00060
54 Torsion 1 6 7 9 -70.06113 0.00061
55 Torsion 1 6 10 19 -64.00965 -0.00017
56 Torsion 1 6 10 20 -179.14431 -0.00029
57 Torsion 2 1 6 7 58.09069 -0.00050
58 Torsion 2 1 6 10 -175.56457 0.00000
59 Torsion 2 1 6 17 -59.93272 -0.00010
60 Torsion 2 3 5 15 5.45185 0.00005
61 Torsion 2 3 5 16 -178.62687 0.00007
62 Torsion 3 2 1 6 53.27551 -0.00053
63 Torsion 3 2 1 11 -68.05692 -0.00036
64 Torsion 3 2 1 12 176.04214 -0.00051
65 Torsion 4 3 2 13 37.34820 -0.00058
66 Torsion 4 3 2 14 154.88259 -0.00030
67 Torsion 4 3 5 15 -177.13650 -0.00009
68 Torsion 4 3 5 16 -1.21523 -0.00007
69 Torsion 5 3 2 13 -145.22821 -0.00061
70 Torsion 5 3 2 14 -27.69382 -0.00033
71 Torsion 6 1 2 13 -65.24661 -0.00005
72 Torsion 6 1 2 14 176.79926 -0.00022
73 Torsion 6 7 9 18 -7.24825 -0.00056
74 Torsion 7 6 1 11 -178.59427 -0.00049
75 Torsion 7 6 1 12 -64.77631 -0.00061
76 Torsion 7 6 10 19 62.28236 0.00057
77 Torsion 7 6 10 20 -52.85230 0.00045
78 Torsion 8 7 6 10 -13.29390 0.00031
79 Torsion 8 7 6 17 -131.58292 0.00016
80 Torsion 8 7 9 18 172.77403 -0.00056
81 Torsion 9 7 6 10 166.72871 0.00032
82 Torsion 9 7 6 17 48.43968 0.00017
83 Torsion 10 6 1 11 -52.24953 0.00001
84 Torsion 10 6 1 12 61.56843 -0.00010
85 Torsion 11 1 2 13 173.42096 0.00012
86 Torsion 11 1 2 14 55.46683 -0.00005
87 Torsion 11 1 6 17 63.38232 -0.00009
88 Torsion 12 1 2 13 57.52001 -0.00002
89 Torsion 12 1 2 14 -60.43412 -0.00019
90 Torsion 12 1 6 17 177.20028 -0.00020
91 Torsion 17 6 10 19 -179.78224 0.00037
92 Torsion 17 6 10 20 65.08310 0.00025
****************************************************
* *
* 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 Apr 8 07:18:21 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/SNWC/tntjob_70298/pspw-pbe-C5H10N2O3-70298.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
3: 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
aperiodic cutoff radius : 1.000
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
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 5 O : 3 N : 2 H : 10
number of electrons: spin up= 29 ( 29 per task) down= 29 ( 29 per task) (Fourier space)
number of orbitals : spin up= 29 ( 29 per task) down= 29 ( 29 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Sat Apr 8 07:18:42 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1023335141E+03 -0.70264E-03 0.49029E-01
20 -0.1023353469E+03 -0.35213E-04 0.77225E-04
30 -0.1023354492E+03 -0.20718E-05 0.54855E-05
40 -0.1023354557E+03 -0.17591E-06 0.13088E-06
50 -0.1023354560E+03 -0.88999E-07 0.43483E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Apr 8 07:19:39 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 29.00000 down= 29.00000 (real space)
total energy : -0.1023354560E+03 ( -0.51168E+01/ion)
total orbital energy: -0.2909886157E+02 ( -0.10034E+01/electron)
hartree energy : 0.3948866261E+03 ( 0.13617E+02/electron)
exc-corr energy : -0.2804327729E+02 ( -0.96701E+00/electron)
ion-ion energy : 0.3132812998E+03 ( 0.15664E+02/ion)
kinetic (planewave) : 0.7361441638E+02 ( 0.25384E+01/electron)
V_local (planewave) : -0.8514668531E+03 ( -0.29361E+02/electron)
V_nl (planewave) : -0.4607667949E+01 ( -0.15889E+00/electron)
V_Coul (planewave) : 0.7897732521E+03 ( 0.27234E+02/electron)
V_xc. (planewave) : -0.3641200903E+02 ( -0.12556E+01/electron)
Virial Coefficient : -0.1395287540E+01
orbital energies:
-0.2073290E+00 ( -5.642eV)
-0.2231977E+00 ( -6.074eV)
-0.2516733E+00 ( -6.848eV)
-0.2649779E+00 ( -7.210eV)
-0.2753699E+00 ( -7.493eV)
-0.3168236E+00 ( -8.621eV)
-0.3235183E+00 ( -8.803eV)
-0.3399333E+00 ( -9.250eV)
-0.3485857E+00 ( -9.486eV)
-0.3696158E+00 ( -10.058eV)
-0.3777453E+00 ( -10.279eV)
-0.3929969E+00 ( -10.694eV)
-0.3971669E+00 ( -10.808eV)
-0.4151999E+00 ( -11.298eV)
-0.4232420E+00 ( -11.517eV)
-0.4570938E+00 ( -12.438eV)
-0.4672892E+00 ( -12.716eV)
-0.4804316E+00 ( -13.073eV)
-0.5247265E+00 ( -14.279eV)
-0.5449648E+00 ( -14.829eV)
-0.5647184E+00 ( -15.367eV)
-0.5939810E+00 ( -16.163eV)
-0.6536454E+00 ( -17.787eV)
-0.7403476E+00 ( -20.146eV)
-0.8242031E+00 ( -22.428eV)
-0.8677615E+00 ( -23.613eV)
-0.9185090E+00 ( -24.994eV)
-0.9861429E+00 ( -26.835eV)
-0.9982405E+00 ( -27.164eV)
Total PSPW energy : -0.1023354560E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.0105, -0.0122, -0.0280 )
spin down ( 0.0105, -0.0122, -0.0280 )
total ( 0.0105, -0.0122, -0.0280 )
ionic ( -0.0289, -0.0160, 0.0000 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -2.2833, -0.2228, 1.6228 ) au
|mu| = 2.8101 au, 7.1421 Debye
output psi filename:/home/bylaska/SNWC/tntjob_70298/pspw-pbe-C5H10N2O3-70298.movecs
== Timing ==
cputime in seconds
prologue : 0.210263E+02
main loop : 0.578383E+02
epilogue : 0.334794E+01
total : 0.822125E+02
cputime/step: 0.596271E+00 ( 97 evalulations, 43 linesearches)
Time spent doing total step percent
total time : 0.822474E+02 0.847912E+00 100.0 %
i/o time : 0.422905E+01 0.435985E-01 5.1 %
FFTs : 0.122747E+02 0.126543E+00 14.9 %
dot products : 0.358383E+01 0.369467E-01 4.4 %
geodesic : 0.722192E+01 0.744528E-01 8.8 %
fmf_dgemm : 0.585206E+01 0.603305E-01 7.1 %
m_diagonalize : 0.329430E-01 0.339619E-03 0.0 %
exchange correlation : 0.597982E+01 0.616477E-01 7.3 %
local pseudopotentials : 0.304956E+00 0.314388E-02 0.4 %
non-local pseudopotentials : 0.902089E+01 0.929989E-01 11.0 %
structure factors : 0.194170E+00 0.200176E-02 0.2 %
phase factors : 0.144005E-03 0.148459E-05 0.0 %
masking and packing : 0.468663E+01 0.483158E-01 5.7 %
queue fft : 0.194328E+02 0.200339E+00 23.6 %
queue fft (serial) : 0.772955E+01 0.796861E-01 9.4 %
queue fft (message passing): 0.111929E+02 0.115391E+00 13.6 %
non-local psp FFM : 0.259027E+01 0.267038E-01 3.1 %
non-local psp FMF : 0.615996E+01 0.635048E-01 7.5 %
non-local psp FFM A : 0.123008E+00 0.126812E-02 0.1 %
non-local psp FFM B : 0.220046E+01 0.226852E-01 2.7 %
>>> JOB COMPLETED AT Sat Apr 8 07:19:43 2017 <<<
Line search:
step= 1.00 grad=-3.6D-04 hess= 8.4D-05 energy= -102.335456 mode=downhill
new step= 2.14 predicted energy= -102.335564
--------
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 -0.90194928 1.00063052 0.04753497
2 C 6.0000 -1.59791977 -0.34554532 -0.17132463
3 C 6.0000 -1.19375001 -1.37609814 0.85325654
4 O 8.0000 -0.15014480 -2.01574797 0.76088016
5 N 7.0000 -2.01360039 -1.53743746 1.91236236
6 C 6.0000 0.63521983 1.00750197 0.13267141
7 C 6.0000 1.29143972 0.42936379 -1.13922044
8 O 8.0000 1.84249152 1.12456142 -1.95143406
9 O 8.0000 1.20506328 -0.89405429 -1.30109336
10 N 7.0000 1.05119414 2.35399750 0.45256809
11 H 1.0000 -1.25936221 1.45154914 0.96841891
12 H 1.0000 -1.20274953 1.66767390 -0.75742231
13 H 1.0000 -1.33706668 -0.73966178 -1.14679293
14 H 1.0000 -2.66989345 -0.18740791 -0.14511040
15 H 1.0000 -2.88765905 -1.07148860 1.97703456
16 H 1.0000 -1.75935577 -2.18586241 2.62525520
17 H 1.0000 0.92186206 0.36466038 0.96361798
18 H 1.0000 0.80275144 -1.34806060 -0.52926692
19 H 1.0000 0.79772398 2.97688922 -0.29214696
20 H 1.0000 2.04908214 2.39930587 0.53509233
Atomic Mass
-----------
C 12.000000
O 15.994910
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 569.3826428502
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-1.3303441069 -1.7825639596 -1.5920531080
****************************************************
* *
* 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 Apr 8 07:19:43 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/SNWC/tntjob_70298/pspw-pbe-C5H10N2O3-70298.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
3: 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
aperiodic cutoff radius : 1.000
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
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 5 O : 3 N : 2 H : 10
number of electrons: spin up= 29 ( 29 per task) down= 29 ( 29 per task) (Fourier space)
number of orbitals : spin up= 29 ( 29 per task) down= 29 ( 29 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Sat Apr 8 07:20:04 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1023330621E+03 -0.90709E-03 0.63169E-01
20 -0.1023354278E+03 -0.45410E-04 0.10024E-03
30 -0.1023355594E+03 -0.26728E-05 0.70224E-05
40 -0.1023355677E+03 -0.22921E-06 0.17348E-06
50 -0.1023355683E+03 -0.92856E-07 0.96359E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Apr 8 07:21:03 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 29.00000 down= 29.00000 (real space)
total energy : -0.1023355683E+03 ( -0.51168E+01/ion)
total orbital energy: -0.2910101968E+02 ( -0.10035E+01/electron)
hartree energy : 0.3947425923E+03 ( 0.13612E+02/electron)
exc-corr energy : -0.2804616845E+02 ( -0.96711E+00/electron)
ion-ion energy : 0.3131385625E+03 ( 0.15657E+02/ion)
kinetic (planewave) : 0.7363088062E+02 ( 0.25390E+01/electron)
V_local (planewave) : -0.8511867493E+03 ( -0.29351E+02/electron)
V_nl (planewave) : -0.4614685951E+01 ( -0.15913E+00/electron)
V_Coul (planewave) : 0.7894851846E+03 ( 0.27224E+02/electron)
V_xc. (planewave) : -0.3641564962E+02 ( -0.12557E+01/electron)
Virial Coefficient : -0.1395228462E+01
orbital energies:
-0.2068204E+00 ( -5.628eV)
-0.2240401E+00 ( -6.096eV)
-0.2509435E+00 ( -6.829eV)
-0.2657666E+00 ( -7.232eV)
-0.2744818E+00 ( -7.469eV)
-0.3166236E+00 ( -8.616eV)
-0.3239301E+00 ( -8.815eV)
-0.3398648E+00 ( -9.248eV)
-0.3484227E+00 ( -9.481eV)
-0.3699186E+00 ( -10.066eV)
-0.3777370E+00 ( -10.279eV)
-0.3931545E+00 ( -10.698eV)
-0.3967972E+00 ( -10.797eV)
-0.4152579E+00 ( -11.300eV)
-0.4238512E+00 ( -11.534eV)
-0.4567809E+00 ( -12.430eV)
-0.4671608E+00 ( -12.712eV)
-0.4808254E+00 ( -13.084eV)
-0.5243186E+00 ( -14.268eV)
-0.5462947E+00 ( -14.866eV)
-0.5640061E+00 ( -15.348eV)
-0.5938228E+00 ( -16.159eV)
-0.6536733E+00 ( -17.787eV)
-0.7401608E+00 ( -20.141eV)
-0.8244322E+00 ( -22.434eV)
-0.8669610E+00 ( -23.591eV)
-0.9196266E+00 ( -25.025eV)
-0.9860607E+00 ( -26.832eV)
-0.9987758E+00 ( -27.178eV)
Total PSPW energy : -0.1023355683E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.0048, -0.0105, -0.0290 )
spin down ( 0.0048, -0.0105, -0.0290 )
total ( 0.0048, -0.0105, -0.0290 )
ionic ( -0.0339, -0.0143, -0.0011 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -2.2429, -0.2174, 1.6155 ) au
|mu| = 2.7727 au, 7.0471 Debye
Translation force removed: ( 0.00021 -0.00026 -0.00002)
============= Ion Gradients =================
Ion Forces:
1 C ( 0.000330 0.003145 0.000504 )
2 C ( 0.000301 -0.000218 -0.000594 )
3 C ( -0.003103 0.001440 0.000960 )
4 O ( 0.004772 -0.000034 -0.001600 )
5 N ( -0.000429 -0.000825 -0.001556 )
6 C ( -0.003024 -0.004271 0.002118 )
7 C ( -0.002833 0.004212 0.002998 )
8 O ( 0.000355 0.001454 -0.002667 )
9 O ( 0.002689 -0.004229 -0.000395 )
10 N ( -0.001159 -0.000331 0.002136 )
11 H ( 0.000856 -0.000276 -0.001259 )
12 H ( 0.000275 -0.000968 0.000903 )
13 H ( -0.002071 0.000109 0.001526 )
14 H ( 0.000469 0.000197 -0.001085 )
15 H ( -0.001706 0.001527 0.000375 )
16 H ( 0.000136 -0.000648 0.000376 )
17 H ( 0.000220 0.001331 -0.001280 )
18 H ( -0.001525 0.002019 0.000204 )
19 H ( 0.000934 0.000720 -0.001997 )
20 H ( 0.000986 0.000704 -0.000455 )
C.O.M. ( 0.000000 -0.000000 -0.000000 )
===============================================
|F| = 0.139447E-01
|F|/nion = 0.697237E-03
max|Fatom|= 0.589529E-02 ( 0.303eV/Angstrom)
output psi filename:/home/bylaska/SNWC/tntjob_70298/pspw-pbe-C5H10N2O3-70298.movecs
== Timing ==
cputime in seconds
prologue : 0.210210E+02
main loop : 0.598285E+02
epilogue : 0.330649E+01
total : 0.841559E+02
cputime/step: 0.598285E+00 ( 100 evalulations, 44 linesearches)
Time spent doing total step percent
total time : 0.841913E+02 0.841913E+00 100.0 %
i/o time : 0.418333E+01 0.418333E-01 5.0 %
FFTs : 0.127823E+02 0.127823E+00 15.2 %
dot products : 0.385644E+01 0.385644E-01 4.6 %
geodesic : 0.748509E+01 0.748509E-01 8.9 %
fmf_dgemm : 0.600679E+01 0.600679E-01 7.1 %
m_diagonalize : 0.338592E-01 0.338592E-03 0.0 %
exchange correlation : 0.632732E+01 0.632732E-01 7.5 %
local pseudopotentials : 0.730330E+00 0.730330E-02 0.9 %
non-local pseudopotentials : 0.938835E+01 0.938835E-01 11.2 %
structure factors : 0.203623E+00 0.203623E-02 0.2 %
phase factors : 0.136137E-03 0.136137E-05 0.0 %
masking and packing : 0.471372E+01 0.471372E-01 5.6 %
queue fft : 0.197224E+02 0.197224E+00 23.4 %
queue fft (serial) : 0.797365E+01 0.797365E-01 9.5 %
queue fft (message passing): 0.112257E+02 0.112257E+00 13.3 %
non-local psp FFM : 0.262542E+01 0.262542E-01 3.1 %
non-local psp FMF : 0.634944E+01 0.634944E-01 7.5 %
non-local psp FFM A : 0.127035E+00 0.127035E-02 0.2 %
non-local psp FFM B : 0.227410E+01 0.227410E-01 2.7 %
>>> JOB COMPLETED AT Sat Apr 8 07:21:07 2017 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 6 -102.33556828 -3.9D-04 0.00442 0.00092 0.04379 0.16589 1179.1
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 1.53116 -0.00040
2 Stretch 1 6 1.53954 0.00159
3 Stretch 1 11 1.08586 0.00162
4 Stretch 1 12 1.08783 0.00155
5 Stretch 2 3 1.50836 0.00093
6 Stretch 2 13 1.08393 0.00184
7 Stretch 2 14 1.08389 0.00066
8 Stretch 3 4 1.22752 -0.00442
9 Stretch 3 5 1.34903 -0.00060
10 Stretch 5 15 0.99261 -0.00205
11 Stretch 5 16 0.99665 -0.00094
12 Stretch 6 7 1.54356 0.00134
13 Stretch 6 10 1.44514 -0.00054
14 Stretch 6 17 1.08898 0.00148
15 Stretch 7 8 1.20277 -0.00268
16 Stretch 7 9 1.33608 -0.00272
17 Stretch 9 18 0.98168 0.00000
18 Stretch 10 19 1.00342 -0.00149
19 Stretch 10 20 1.00232 -0.00118
20 Bend 1 2 3 112.44493 0.00032
21 Bend 1 2 13 109.81095 -0.00027
22 Bend 1 2 14 108.53058 -0.00032
23 Bend 1 6 7 112.16286 0.00005
24 Bend 1 6 10 107.68604 -0.00055
25 Bend 1 6 17 107.60041 -0.00019
26 Bend 2 1 6 117.75328 0.00090
27 Bend 2 1 11 109.67602 -0.00078
28 Bend 2 1 12 107.91762 0.00014
29 Bend 2 3 4 122.18893 0.00147
30 Bend 2 3 5 116.88173 -0.00025
31 Bend 3 2 13 107.36103 0.00036
32 Bend 3 2 14 110.38087 -0.00050
33 Bend 3 5 15 122.01627 -0.00009
34 Bend 3 5 16 118.96929 0.00012
35 Bend 4 3 5 120.89322 -0.00123
36 Bend 6 1 11 106.25379 0.00013
37 Bend 6 1 12 108.31675 -0.00051
38 Bend 6 7 8 122.32522 -0.00091
39 Bend 6 7 9 116.31766 0.00097
40 Bend 6 10 19 109.96209 0.00041
41 Bend 6 10 20 110.29876 -0.00007
42 Bend 7 6 10 114.14277 0.00066
43 Bend 7 6 17 107.20230 -0.00004
44 Bend 7 9 18 112.91322 0.00176
45 Bend 8 7 9 121.35420 -0.00007
46 Bend 10 6 17 107.77895 0.00005
47 Bend 11 1 12 106.37306 0.00005
48 Bend 13 2 14 108.22934 0.00043
49 Bend 15 5 16 118.90996 -0.00003
50 Bend 19 10 20 106.53111 0.00033
51 Torsion 1 2 3 4 -81.10608 -0.00060
52 Torsion 1 2 3 5 96.72498 -0.00068
53 Torsion 1 6 7 8 106.40048 0.00019
54 Torsion 1 6 7 9 -72.98450 0.00051
55 Torsion 1 6 10 19 -63.88258 0.00030
56 Torsion 1 6 10 20 178.91603 -0.00031
57 Torsion 2 1 6 7 58.39512 0.00027
58 Torsion 2 1 6 10 -175.20337 0.00073
59 Torsion 2 1 6 17 -59.26604 0.00041
60 Torsion 2 3 5 15 6.00520 0.00025
61 Torsion 2 3 5 16 -177.75337 0.00010
62 Torsion 3 2 1 6 54.07964 0.00056
63 Torsion 3 2 1 11 -67.52446 0.00037
64 Torsion 3 2 1 12 176.99235 0.00064
65 Torsion 4 3 2 13 39.78075 -0.00050
66 Torsion 4 3 2 14 157.54209 -0.00005
67 Torsion 4 3 5 15 -176.13382 0.00024
68 Torsion 4 3 5 16 0.10761 0.00008
69 Torsion 5 3 2 13 -142.38818 -0.00058
70 Torsion 5 3 2 14 -24.62685 -0.00013
71 Torsion 6 1 2 13 -65.39036 0.00009
72 Torsion 6 1 2 14 176.48253 -0.00010
73 Torsion 6 7 9 18 -5.74791 -0.00076
74 Torsion 7 6 1 11 -178.25702 -0.00004
75 Torsion 7 6 1 12 -64.31505 -0.00015
76 Torsion 7 6 10 19 61.34557 0.00040
77 Torsion 7 6 10 20 -55.85582 -0.00021
78 Torsion 8 7 6 10 -16.42333 0.00039
79 Torsion 8 7 6 17 -135.70150 -0.00004
80 Torsion 8 7 9 18 174.86067 -0.00044
81 Torsion 9 7 6 10 164.19169 0.00071
82 Torsion 9 7 6 17 44.91351 0.00027
83 Torsion 10 6 1 11 -51.85550 0.00042
84 Torsion 10 6 1 12 62.08646 0.00032
85 Torsion 11 1 2 13 173.00554 -0.00010
86 Torsion 11 1 2 14 54.87843 -0.00028
87 Torsion 11 1 6 17 64.08183 0.00011
88 Torsion 12 1 2 13 57.52235 0.00017
89 Torsion 12 1 2 14 -60.60476 -0.00001
90 Torsion 12 1 6 17 178.02380 -0.00000
91 Torsion 17 6 10 19 -179.70253 0.00078
92 Torsion 17 6 10 20 63.09607 0.00018
Restricting large step in mode 1 eval= 1.9D-03 step= 3.8D-01 new= 3.0D-01
****************************************************
* *
* 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 Apr 8 07:21:07 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/SNWC/tntjob_70298/pspw-pbe-C5H10N2O3-70298.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
3: 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
aperiodic cutoff radius : 1.000
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
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 5 O : 3 N : 2 H : 10
number of electrons: spin up= 29 ( 29 per task) down= 29 ( 29 per task) (Fourier space)
number of orbitals : spin up= 29 ( 29 per task) down= 29 ( 29 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Sat Apr 8 07:21:29 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1023310286E+03 -0.17988E-02 0.11550E+00
- 10 steepest descent iterations performed
20 -0.1023358585E+03 -0.43468E-04 0.20536E-03
30 -0.1023360103E+03 -0.27295E-05 0.96880E-05
40 -0.1023360205E+03 -0.29460E-06 0.31115E-06
50 -0.1023360212E+03 -0.79822E-07 0.20282E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Apr 8 07:22:33 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 29.00000 down= 29.00000 (real space)
total energy : -0.1023360212E+03 ( -0.51168E+01/ion)
total orbital energy: -0.2909044252E+02 ( -0.10031E+01/electron)
hartree energy : 0.3945989375E+03 ( 0.13607E+02/electron)
exc-corr energy : -0.2804535149E+02 ( -0.96708E+00/electron)
ion-ion energy : 0.3129842711E+03 ( 0.15649E+02/ion)
kinetic (planewave) : 0.7362496421E+02 ( 0.25388E+01/electron)
V_local (planewave) : -0.8508833312E+03 ( -0.29341E+02/electron)
V_nl (planewave) : -0.4615511368E+01 ( -0.15916E+00/electron)
V_Coul (planewave) : 0.7891978750E+03 ( 0.27214E+02/electron)
V_xc. (planewave) : -0.3641443916E+02 ( -0.12557E+01/electron)
Virial Coefficient : -0.1395116559E+01
orbital energies:
-0.2062385E+00 ( -5.612eV)
-0.2245186E+00 ( -6.110eV)
-0.2501083E+00 ( -6.806eV)
-0.2659758E+00 ( -7.238eV)
-0.2741956E+00 ( -7.461eV)
-0.3161756E+00 ( -8.604eV)
-0.3251448E+00 ( -8.848eV)
-0.3395680E+00 ( -9.240eV)
-0.3485206E+00 ( -9.484eV)
-0.3697617E+00 ( -10.062eV)
-0.3769237E+00 ( -10.257eV)
-0.3930539E+00 ( -10.696eV)
-0.3962810E+00 ( -10.783eV)
-0.4151609E+00 ( -11.297eV)
-0.4244402E+00 ( -11.550eV)
-0.4564409E+00 ( -12.420eV)
-0.4670522E+00 ( -12.709eV)
-0.4814567E+00 ( -13.101eV)
-0.5237804E+00 ( -14.253eV)
-0.5456655E+00 ( -14.848eV)
-0.5638292E+00 ( -15.343eV)
-0.5940375E+00 ( -16.165eV)
-0.6540950E+00 ( -17.799eV)
-0.7401136E+00 ( -20.140eV)
-0.8243804E+00 ( -22.433eV)
-0.8666418E+00 ( -23.583eV)
-0.9194770E+00 ( -25.020eV)
-0.9842637E+00 ( -26.783eV)
-0.9979200E+00 ( -27.155eV)
Total PSPW energy : -0.1023360212E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0014, -0.0083, -0.0310 )
spin down ( -0.0014, -0.0083, -0.0310 )
total ( -0.0014, -0.0083, -0.0310 )
ionic ( -0.0397, -0.0122, -0.0029 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -2.2214, -0.2233, 1.6294 ) au
|mu| = 2.7640 au, 7.0250 Debye
output psi filename:/home/bylaska/SNWC/tntjob_70298/pspw-pbe-C5H10N2O3-70298.movecs
== Timing ==
cputime in seconds
prologue : 0.210291E+02
main loop : 0.650419E+02
epilogue : 0.323185E+01
total : 0.893028E+02
cputime/step: 0.580731E+00 ( 112 evalulations, 45 linesearches)
Time spent doing total step percent
total time : 0.893386E+02 0.797666E+00 100.0 %
i/o time : 0.411631E+01 0.367528E-01 4.6 %
FFTs : 0.141477E+02 0.126319E+00 15.8 %
dot products : 0.363621E+01 0.324662E-01 4.1 %
geodesic : 0.707901E+01 0.632055E-01 7.9 %
fmf_dgemm : 0.621228E+01 0.554668E-01 7.0 %
m_diagonalize : 0.344784E-01 0.307843E-03 0.0 %
exchange correlation : 0.689578E+01 0.615695E-01 7.7 %
local pseudopotentials : 0.304322E+00 0.271716E-02 0.3 %
non-local pseudopotentials : 0.103649E+02 0.925433E-01 11.6 %
structure factors : 0.223715E+00 0.199746E-02 0.3 %
phase factors : 0.139235E-03 0.124317E-05 0.0 %
masking and packing : 0.531971E+01 0.474974E-01 6.0 %
queue fft : 0.221062E+02 0.197377E+00 24.7 %
queue fft (serial) : 0.894372E+01 0.798546E-01 10.0 %
queue fft (message passing): 0.125800E+02 0.112321E+00 14.1 %
non-local psp FFM : 0.294443E+01 0.262896E-01 3.3 %
non-local psp FMF : 0.710944E+01 0.634772E-01 8.0 %
non-local psp FFM A : 0.142604E+00 0.127325E-02 0.2 %
non-local psp FFM B : 0.254696E+01 0.227407E-01 2.9 %
>>> JOB COMPLETED AT Sat Apr 8 07:22:37 2017 <<<
Line search:
step= 1.00 grad=-5.4D-04 hess= 8.9D-05 energy= -102.336021 mode=downhill
new step= 3.04 predicted energy= -102.336392
--------
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 -0.87727603 1.02125679 0.06567123
2 C 6.0000 -1.58225831 -0.32398556 -0.14179053
3 C 6.0000 -1.19790200 -1.36777855 0.88210065
4 O 8.0000 -0.11742757 -1.96940053 0.84295918
5 N 7.0000 -2.08605051 -1.60690741 1.86932147
6 C 6.0000 0.65931996 1.01724349 0.12693912
7 C 6.0000 1.24384128 0.44103334 -1.17249953
8 O 8.0000 1.64222538 1.12807708 -2.07956485
9 O 8.0000 1.27033143 -0.90097465 -1.24002896
10 N 7.0000 1.10252612 2.36162356 0.41853604
11 H 1.0000 -1.21859370 1.48411262 0.98014821
12 H 1.0000 -1.19957164 1.66891307 -0.73953302
13 H 1.0000 -1.35507394 -0.72619074 -1.11432310
14 H 1.0000 -2.65026543 -0.14825555 -0.09494309
15 H 1.0000 -2.99113164 -1.19466089 1.88210553
16 H 1.0000 -1.84488961 -2.24740671 2.59283415
17 H 1.0000 0.96198488 0.37449635 0.94226307
18 H 1.0000 0.91209410 -1.30633055 -0.42933743
19 H 1.0000 0.85626462 2.97149212 -0.33709376
20 H 1.0000 2.09522978 2.39841196 0.54111612
Atomic Mass
-----------
C 12.000000
O 15.994910
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 568.4650562793
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-2.8029171701 -1.2362078254 -1.9129925449
****************************************************
* *
* 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 Apr 8 07:22:37 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/SNWC/tntjob_70298/pspw-pbe-C5H10N2O3-70298.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
3: 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
aperiodic cutoff radius : 1.000
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
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 5 O : 3 N : 2 H : 10
number of electrons: spin up= 29 ( 29 per task) down= 29 ( 29 per task) (Fourier space)
number of orbitals : spin up= 29 ( 29 per task) down= 29 ( 29 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Sat Apr 8 07:22:58 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1023154251E+03 -0.73931E-02 0.46099E+00
- 10 steepest descent iterations performed
20 -0.1023352708E+03 -0.18555E-03 0.90754E-03
30 -0.1023358847E+03 -0.11139E-04 0.38676E-04
40 -0.1023359261E+03 -0.11679E-05 0.12034E-05
50 -0.1023359300E+03 -0.11234E-06 0.17448E-06
60 -0.1023359301E+03 -0.92132E-07 0.66059E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Apr 8 07:24:11 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 29.00000 down= 29.00000 (real space)
total energy : -0.1023359301E+03 ( -0.51168E+01/ion)
total orbital energy: -0.2907049312E+02 ( -0.10024E+01/electron)
hartree energy : 0.3942619636E+03 ( 0.13595E+02/electron)
exc-corr energy : -0.2804266448E+02 ( -0.96699E+00/electron)
ion-ion energy : 0.3126286029E+03 ( 0.15631E+02/ion)
kinetic (planewave) : 0.7360982017E+02 ( 0.25383E+01/electron)
V_local (planewave) : -0.8501776582E+03 ( -0.29316E+02/electron)
V_nl (planewave) : -0.4615994146E+01 ( -0.15917E+00/electron)
V_Coul (planewave) : 0.7885239272E+03 ( 0.27190E+02/electron)
V_xc. (planewave) : -0.3641058819E+02 ( -0.12555E+01/electron)
Virial Coefficient : -0.1394926833E+01
orbital energies:
-0.2051571E+00 ( -5.583eV)
-0.2260378E+00 ( -6.151eV)
-0.2481102E+00 ( -6.751eV)
-0.2667127E+00 ( -7.258eV)
-0.2731901E+00 ( -7.434eV)
-0.3152033E+00 ( -8.577eV)
-0.3276341E+00 ( -8.915eV)
-0.3389732E+00 ( -9.224eV)
-0.3486158E+00 ( -9.486eV)
-0.3696437E+00 ( -10.059eV)
-0.3755505E+00 ( -10.219eV)
-0.3929077E+00 ( -10.692eV)
-0.3948760E+00 ( -10.745eV)
-0.4149054E+00 ( -11.290eV)
-0.4257742E+00 ( -11.586eV)
-0.4557526E+00 ( -12.402eV)
-0.4665923E+00 ( -12.697eV)
-0.4829243E+00 ( -13.141eV)
-0.5226304E+00 ( -14.222eV)
-0.5447032E+00 ( -14.822eV)
-0.5632908E+00 ( -15.328eV)
-0.5944216E+00 ( -16.175eV)
-0.6549408E+00 ( -17.822eV)
-0.7399365E+00 ( -20.135eV)
-0.8244600E+00 ( -22.435eV)
-0.8655889E+00 ( -23.554eV)
-0.9197813E+00 ( -25.029eV)
-0.9801871E+00 ( -26.672eV)
-0.9967450E+00 ( -27.123eV)
Total PSPW energy : -0.1023359301E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0147, -0.0044, -0.0334 )
spin down ( -0.0147, -0.0044, -0.0334 )
total ( -0.0147, -0.0044, -0.0334 )
ionic ( -0.0521, -0.0083, -0.0051 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -2.1678, -0.2283, 1.6427 ) au
|mu| = 2.7295 au, 6.9372 Debye
Translation force removed: ( -0.00056 0.00032 0.00034)
============= Ion Gradients =================
Ion Forces:
1 C ( 0.001498 -0.001704 -0.000088 )
2 C ( -0.001311 -0.001021 0.006315 )
3 C ( 0.007695 -0.005022 -0.001461 )
4 O ( -0.005557 0.006619 0.000410 )
5 N ( 0.000347 0.001159 -0.001891 )
6 C ( -0.002447 0.000637 -0.003580 )
7 C ( 0.001530 -0.001139 -0.000720 )
8 O ( -0.001202 -0.002213 0.003300 )
9 O ( 0.003643 0.001926 -0.005517 )
10 N ( -0.004314 -0.000792 0.004732 )
11 H ( 0.000198 -0.000524 0.001630 )
12 H ( 0.002216 0.001372 -0.001706 )
13 H ( 0.001383 -0.001395 -0.003014 )
14 H ( 0.000621 -0.000412 -0.002224 )
15 H ( 0.000921 0.001000 -0.000391 )
16 H ( 0.001278 -0.002397 -0.000160 )
17 H ( 0.001692 -0.000698 0.001346 )
18 H ( -0.002681 -0.001839 0.001298 )
19 H ( 0.003358 0.001067 -0.002827 )
20 H ( 0.001917 0.000107 -0.002182 )
C.O.M. ( -0.000000 0.000000 0.000000 )
===============================================
|F| = 0.207537E-01
|F|/nion = 0.103768E-02
max|Fatom|= 0.930467E-02 ( 0.478eV/Angstrom)
output psi filename:/home/bylaska/SNWC/tntjob_70298/pspw-pbe-C5H10N2O3-70298.movecs
== Timing ==
cputime in seconds
prologue : 0.210231E+02
main loop : 0.739152E+02
epilogue : 0.397216E+01
total : 0.989105E+02
cputime/step: 0.586628E+00 ( 126 evalulations, 51 linesearches)
Time spent doing total step percent
total time : 0.989468E+02 0.785292E+00 100.0 %
i/o time : 0.484891E+01 0.384834E-01 4.9 %
FFTs : 0.158958E+02 0.126157E+00 16.1 %
dot products : 0.430838E+01 0.341935E-01 4.4 %
geodesic : 0.809111E+01 0.642152E-01 8.2 %
fmf_dgemm : 0.703646E+01 0.558449E-01 7.1 %
m_diagonalize : 0.393924E-01 0.312638E-03 0.0 %
exchange correlation : 0.780311E+01 0.619294E-01 7.9 %
local pseudopotentials : 0.720895E+00 0.572139E-02 0.7 %
non-local pseudopotentials : 0.117958E+02 0.936172E-01 11.9 %
structure factors : 0.257925E+00 0.204702E-02 0.3 %
phase factors : 0.140190E-03 0.111262E-05 0.0 %
masking and packing : 0.617667E+01 0.490212E-01 6.2 %
queue fft : 0.249120E+02 0.197715E+00 25.2 %
queue fft (serial) : 0.993674E+01 0.788630E-01 10.0 %
queue fft (message passing): 0.143148E+02 0.113609E+00 14.5 %
non-local psp FFM : 0.331501E+01 0.263096E-01 3.4 %
non-local psp FMF : 0.798867E+01 0.634022E-01 8.1 %
non-local psp FFM A : 0.158783E+00 0.126018E-02 0.2 %
non-local psp FFM B : 0.286925E+01 0.227718E-01 2.9 %
>>> JOB COMPLETED AT Sat Apr 8 07:24:16 2017 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 7 -102.33593011 -3.6D-04 0.00874 0.00155 0.10611 0.37483 1367.8
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 1.53288 0.00148
2 Stretch 1 6 1.53782 0.00332
3 Stretch 1 11 1.08028 -0.00162
4 Stretch 1 12 1.08244 -0.00153
5 Stretch 2 3 1.51182 0.00259
6 Stretch 2 13 1.07666 -0.00299
7 Stretch 2 14 1.08338 0.00018
8 Stretch 3 4 1.23730 0.00874
9 Stretch 3 5 1.34929 0.00157
10 Stretch 5 15 0.99463 -0.00024
11 Stretch 5 16 0.99593 -0.00167
12 Stretch 6 7 1.53695 -0.00085
13 Stretch 6 10 1.44527 -0.00092
14 Stretch 6 17 1.08143 -0.00183
15 Stretch 7 8 1.20561 0.00446
16 Stretch 7 9 1.34397 0.00030
17 Stretch 9 18 0.97461 -0.00328
18 Stretch 10 19 1.00178 -0.00207
19 Stretch 10 20 1.00092 -0.00118
20 Bend 1 2 3 113.41103 0.00321
21 Bend 1 2 13 110.67378 -0.00045
22 Bend 1 2 14 107.76891 -0.00129
23 Bend 1 6 7 110.32245 0.00026
24 Bend 1 6 10 108.18131 -0.00075
25 Bend 1 6 17 108.13402 0.00033
26 Bend 2 1 6 117.55775 0.00332
27 Bend 2 1 11 110.19844 -0.00048
28 Bend 2 1 12 106.70678 -0.00203
29 Bend 2 3 4 122.43192 0.00081
30 Bend 2 3 5 116.77811 -0.00008
31 Bend 3 2 13 107.46921 -0.00082
32 Bend 3 2 14 109.47110 -0.00140
33 Bend 3 5 15 122.33852 0.00020
34 Bend 3 5 16 119.08564 0.00030
35 Bend 4 3 5 120.78214 -0.00073
36 Bend 6 1 11 106.44494 -0.00125
37 Bend 6 1 12 109.19040 -0.00002
38 Bend 6 7 8 123.23838 0.00191
39 Bend 6 7 9 115.10860 -0.00317
40 Bend 6 10 19 109.79878 -0.00041
41 Bend 6 10 20 111.28697 0.00055
42 Bend 7 6 10 113.74621 0.00038
43 Bend 7 6 17 107.94833 -0.00042
44 Bend 7 9 18 111.48568 -0.00028
45 Bend 8 7 9 121.64957 0.00126
46 Bend 10 6 17 108.35602 0.00020
47 Bend 11 1 12 106.21674 0.00025
48 Bend 13 2 14 107.91874 0.00065
49 Bend 15 5 16 118.52653 -0.00051
50 Bend 19 10 20 108.28878 0.00093
51 Torsion 1 2 3 4 -76.28046 -0.00098
52 Torsion 1 2 3 5 102.70805 -0.00047
53 Torsion 1 6 7 8 97.94039 -0.00063
54 Torsion 1 6 7 9 -81.39333 -0.00104
55 Torsion 1 6 10 19 -64.63362 0.00085
56 Torsion 1 6 10 20 175.48501 -0.00040
57 Torsion 2 1 6 7 58.91747 -0.00056
58 Torsion 2 1 6 10 -176.07984 -0.00043
59 Torsion 2 1 6 17 -58.92773 -0.00041
60 Torsion 2 3 5 15 6.25369 0.00025
61 Torsion 2 3 5 16 -176.33915 0.00021
62 Torsion 3 2 1 6 55.00042 0.00039
63 Torsion 3 2 1 11 -67.15609 -0.00004
64 Torsion 3 2 1 12 177.93935 0.00102
65 Torsion 4 3 2 13 46.37442 -0.00006
66 Torsion 4 3 2 14 163.33483 -0.00048
67 Torsion 4 3 5 15 -174.74004 0.00076
68 Torsion 4 3 5 16 2.66712 0.00073
69 Torsion 5 3 2 13 -134.63708 0.00045
70 Torsion 5 3 2 14 -17.67667 0.00003
71 Torsion 6 1 2 13 -65.86448 -0.00046
72 Torsion 6 1 2 14 176.34480 -0.00023
73 Torsion 6 7 9 18 -0.50093 -0.00083
74 Torsion 7 6 1 11 -177.01958 0.00012
75 Torsion 7 6 1 12 -62.74883 -0.00025
76 Torsion 7 6 10 19 58.31234 0.00089
77 Torsion 7 6 10 20 -61.56903 -0.00036
78 Torsion 8 7 6 10 -23.82512 -0.00012
79 Torsion 8 7 6 17 -144.10019 -0.00033
80 Torsion 8 7 9 18 -179.84630 -0.00124
81 Torsion 9 7 6 10 156.84116 -0.00053
82 Torsion 9 7 6 17 36.56608 -0.00073
83 Torsion 10 6 1 11 -52.01689 0.00026
84 Torsion 10 6 1 12 62.25387 -0.00011
85 Torsion 11 1 2 13 171.97902 -0.00088
86 Torsion 11 1 2 14 54.18830 -0.00065
87 Torsion 11 1 6 17 65.13523 0.00028
88 Torsion 12 1 2 13 57.07445 0.00017
89 Torsion 12 1 2 14 -60.71627 0.00040
90 Torsion 12 1 6 17 179.40598 -0.00009
91 Torsion 17 6 10 19 178.35739 0.00074
92 Torsion 17 6 10 20 58.47602 -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 Apr 8 07:24:17 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/SNWC/tntjob_70298/pspw-pbe-C5H10N2O3-70298.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
3: 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
aperiodic cutoff radius : 1.000
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
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 5 O : 3 N : 2 H : 10
number of electrons: spin up= 29 ( 29 per task) down= 29 ( 29 per task) (Fourier space)
number of orbitals : spin up= 29 ( 29 per task) down= 29 ( 29 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Sat Apr 8 07:24:39 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1023292372E+03 -0.26449E-02 0.15567E+00
- 10 steepest descent iterations performed
20 -0.1023361819E+03 -0.59337E-04 0.30877E-03
30 -0.1023363898E+03 -0.39115E-05 0.13659E-04
40 -0.1023364047E+03 -0.42659E-06 0.56339E-06
50 -0.1023364059E+03 -0.95382E-07 0.39115E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Apr 8 07:25:45 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 29.00000 down= 29.00000 (real space)
total energy : -0.1023364059E+03 ( -0.51168E+01/ion)
total orbital energy: -0.2907342103E+02 ( -0.10025E+01/electron)
hartree energy : 0.3950724923E+03 ( 0.13623E+02/electron)
exc-corr energy : -0.2804667431E+02 ( -0.96713E+00/electron)
ion-ion energy : 0.3134399498E+03 ( 0.15672E+02/ion)
kinetic (planewave) : 0.7362152039E+02 ( 0.25387E+01/electron)
V_local (planewave) : -0.8518124755E+03 ( -0.29373E+02/electron)
V_nl (planewave) : -0.4611218535E+01 ( -0.15901E+00/electron)
V_Coul (planewave) : 0.7901449845E+03 ( 0.27246E+02/electron)
V_xc. (planewave) : -0.3641623189E+02 ( -0.12557E+01/electron)
Virial Coefficient : -0.1394903839E+01
orbital energies:
-0.2061599E+00 ( -5.610eV)
-0.2241253E+00 ( -6.099eV)
-0.2497367E+00 ( -6.796eV)
-0.2655526E+00 ( -7.226eV)
-0.2745449E+00 ( -7.471eV)
-0.3158028E+00 ( -8.593eV)
-0.3268020E+00 ( -8.893eV)
-0.3391078E+00 ( -9.228eV)
-0.3492548E+00 ( -9.504eV)
-0.3688726E+00 ( -10.038eV)
-0.3755203E+00 ( -10.219eV)
-0.3919012E+00 ( -10.664eV)
-0.3966644E+00 ( -10.794eV)
-0.4152672E+00 ( -11.300eV)
-0.4242394E+00 ( -11.544eV)
-0.4560358E+00 ( -12.409eV)
-0.4665548E+00 ( -12.696eV)
-0.4824769E+00 ( -13.129eV)
-0.5233194E+00 ( -14.240eV)
-0.5427576E+00 ( -14.769eV)
-0.5644469E+00 ( -15.360eV)
-0.5936466E+00 ( -16.154eV)
-0.6544325E+00 ( -17.808eV)
-0.7405664E+00 ( -20.152eV)
-0.8232157E+00 ( -22.401eV)
-0.8670616E+00 ( -23.594eV)
-0.9189804E+00 ( -25.007eV)
-0.9832124E+00 ( -26.755eV)
-0.9964517E+00 ( -27.115eV)
Total PSPW energy : -0.1023364059E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0053, 0.0038, -0.0262 )
spin down ( -0.0053, 0.0038, -0.0262 )
total ( -0.0053, 0.0038, -0.0262 )
ionic ( -0.0437, -0.0011, 0.0017 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -2.2267, -0.2850, 1.6207 ) au
|mu| = 2.7688 au, 7.0371 Debye
output psi filename:/home/bylaska/SNWC/tntjob_70298/pspw-pbe-C5H10N2O3-70298.movecs
== Timing ==
cputime in seconds
prologue : 0.210258E+02
main loop : 0.663219E+02
epilogue : 0.315030E+01
total : 0.904980E+02
cputime/step: 0.581771E+00 ( 114 evalulations, 46 linesearches)
Time spent doing total step percent
total time : 0.905329E+02 0.794148E+00 100.0 %
i/o time : 0.402845E+01 0.353373E-01 4.4 %
FFTs : 0.144092E+02 0.126396E+00 15.9 %
dot products : 0.375523E+01 0.329406E-01 4.1 %
geodesic : 0.723693E+01 0.634819E-01 8.0 %
fmf_dgemm : 0.633147E+01 0.555392E-01 7.0 %
m_diagonalize : 0.355511E-01 0.311851E-03 0.0 %
exchange correlation : 0.706568E+01 0.619797E-01 7.8 %
local pseudopotentials : 0.295593E+00 0.259292E-02 0.3 %
non-local pseudopotentials : 0.105446E+02 0.924967E-01 11.6 %
structure factors : 0.236070E+00 0.207079E-02 0.3 %
phase factors : 0.169039E-03 0.148280E-05 0.0 %
masking and packing : 0.556470E+01 0.488132E-01 6.1 %
queue fft : 0.224948E+02 0.197323E+00 24.8 %
queue fft (serial) : 0.889200E+01 0.780000E-01 9.8 %
queue fft (message passing): 0.130252E+02 0.114256E+00 14.4 %
non-local psp FFM : 0.300551E+01 0.263641E-01 3.3 %
non-local psp FMF : 0.719561E+01 0.631194E-01 7.9 %
non-local psp FFM A : 0.141400E+00 0.124035E-02 0.2 %
non-local psp FFM B : 0.257685E+01 0.226039E-01 2.8 %
>>> JOB COMPLETED AT Sat Apr 8 07:25:48 2017 <<<
Line search:
step= 1.00 grad=-1.2D-03 hess= 7.5D-04 energy= -102.336406 mode=downhill
new step= 0.82 predicted energy= -102.336431
--------
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 -0.89124731 1.01897368 0.06177928
2 C 6.0000 -1.58711990 -0.32916840 -0.15238489
3 C 6.0000 -1.18818325 -1.35662394 0.87880551
4 O 8.0000 -0.10507825 -1.94614856 0.83111862
5 N 7.0000 -2.06018118 -1.58419060 1.88117334
6 C 6.0000 0.64159573 1.00800966 0.13590328
7 C 6.0000 1.24937165 0.43771508 -1.15671732
8 O 8.0000 1.69326267 1.13692705 -2.03013210
9 O 8.0000 1.25189966 -0.90222446 -1.26885044
10 N 7.0000 1.08924760 2.35248341 0.43298832
11 H 1.0000 -1.24063964 1.47850742 0.97535438
12 H 1.0000 -1.19976785 1.67179001 -0.74513082
13 H 1.0000 -1.34484932 -0.73311623 -1.12208703
14 H 1.0000 -2.65765946 -0.16901580 -0.12389070
15 H 1.0000 -2.96384884 -1.16719059 1.90367394
16 H 1.0000 -1.80905659 -2.22347758 2.60455483
17 H 1.0000 0.93825640 0.36642253 0.95555976
18 H 1.0000 0.86643527 -1.32626982 -0.47631150
19 H 1.0000 0.85503641 2.96140128 -0.33076196
20 H 1.0000 2.08590338 2.37996508 0.54023603
Atomic Mass
-----------
C 12.000000
O 15.994910
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 569.6960916753
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-2.2668230311 -0.7579034362 -1.4329184167
****************************************************
* *
* 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 Apr 8 07:25:48 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/SNWC/tntjob_70298/pspw-pbe-C5H10N2O3-70298.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
3: 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
aperiodic cutoff radius : 1.000
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
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 5 O : 3 N : 2 H : 10
number of electrons: spin up= 29 ( 29 per task) down= 29 ( 29 per task) (Fourier space)
number of orbitals : spin up= 29 ( 29 per task) down= 29 ( 29 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Sat Apr 8 07:26:10 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1023361657E+03 -0.87792E-04 0.52169E-02
20 -0.1023363915E+03 -0.42144E-05 0.10220E-04
30 -0.1023364036E+03 -0.25132E-06 0.62351E-06
40 -0.1023364042E+03 -0.87508E-07 0.70916E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Apr 8 07:26:54 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 29.00000 down= 29.00000 (real space)
total energy : -0.1023364042E+03 ( -0.51168E+01/ion)
total orbital energy: -0.2907280204E+02 ( -0.10025E+01/electron)
hartree energy : 0.3949255831E+03 ( 0.13618E+02/electron)
exc-corr energy : -0.2804598540E+02 ( -0.96710E+00/electron)
ion-ion energy : 0.3132927137E+03 ( 0.15665E+02/ion)
kinetic (planewave) : 0.7361956709E+02 ( 0.25386E+01/electron)
V_local (planewave) : -0.8515160418E+03 ( -0.29363E+02/electron)
V_nl (planewave) : -0.4612240823E+01 ( -0.15904E+00/electron)
V_Coul (planewave) : 0.7898511661E+03 ( 0.27236E+02/electron)
V_xc. (planewave) : -0.3641525259E+02 ( -0.12557E+01/electron)
Virial Coefficient : -0.1394905909E+01
orbital energies:
-0.2059702E+00 ( -5.605eV)
-0.2244601E+00 ( -6.108eV)
-0.2494689E+00 ( -6.788eV)
-0.2657527E+00 ( -7.232eV)
-0.2743142E+00 ( -7.465eV)
-0.3156925E+00 ( -8.590eV)
-0.3269510E+00 ( -8.897eV)
-0.3390785E+00 ( -9.227eV)
-0.3491295E+00 ( -9.500eV)
-0.3690138E+00 ( -10.041eV)
-0.3755214E+00 ( -10.219eV)
-0.3921115E+00 ( -10.670eV)
-0.3963257E+00 ( -10.785eV)
-0.4152003E+00 ( -11.298eV)
-0.4245251E+00 ( -11.552eV)
-0.4559906E+00 ( -12.408eV)
-0.4665528E+00 ( -12.696eV)
-0.4825375E+00 ( -13.131eV)
-0.5232033E+00 ( -14.237eV)
-0.5430842E+00 ( -14.778eV)
-0.5642486E+00 ( -15.354eV)
-0.5937915E+00 ( -16.158eV)
-0.6545213E+00 ( -17.811eV)
-0.7404491E+00 ( -20.149eV)
-0.8234370E+00 ( -22.407eV)
-0.8668111E+00 ( -23.587eV)
-0.9191094E+00 ( -25.010eV)
-0.9826924E+00 ( -26.741eV)
-0.9964569E+00 ( -27.115eV)
Total PSPW energy : -0.1023364042E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0070, 0.0024, -0.0276 )
spin down ( -0.0070, 0.0024, -0.0276 )
total ( -0.0070, 0.0024, -0.0276 )
ionic ( -0.0452, -0.0024, 0.0005 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -2.2164, -0.2755, 1.6251 ) au
|mu| = 2.7621 au, 7.0202 Debye
Translation force removed: ( -0.00046 0.00020 0.00034)
============= Ion Gradients =================
Ion Forces:
1 C ( 0.001126 -0.001378 -0.000828 )
2 C ( -0.001430 -0.000492 0.004310 )
3 C ( 0.003975 -0.002848 -0.002048 )
4 O ( -0.003134 0.002334 0.001331 )
5 N ( -0.000181 0.000355 -0.000038 )
6 C ( -0.000114 0.000871 -0.002310 )
7 C ( 0.000728 -0.002647 -0.001038 )
8 O ( -0.000978 0.000681 -0.000359 )
9 O ( 0.002856 0.001846 -0.001424 )
10 N ( -0.003341 -0.000048 0.003053 )
11 H ( 0.000124 -0.000335 0.001256 )
12 H ( 0.001445 0.000982 -0.001511 )
13 H ( 0.001291 -0.000845 -0.002209 )
14 H ( 0.000319 0.000002 -0.001174 )
15 H ( 0.001378 0.000442 -0.000335 )
16 H ( 0.000636 -0.001099 -0.000688 )
17 H ( 0.001243 -0.000593 0.000679 )
18 H ( -0.001094 -0.000557 0.000967 )
19 H ( 0.002802 -0.000014 -0.001499 )
20 H ( 0.000837 -0.000036 -0.001491 )
C.O.M. ( -0.000000 0.000000 0.000000 )
===============================================
|F| = 0.125806E-01
|F|/nion = 0.629030E-03
max|Fatom|= 0.530220E-02 ( 0.273eV/Angstrom)
output psi filename:/home/bylaska/SNWC/tntjob_70298/pspw-pbe-C5H10N2O3-70298.movecs
== Timing ==
cputime in seconds
prologue : 0.210174E+02
main loop : 0.458658E+02
epilogue : 0.332168E+01
total : 0.702049E+02
cputime/step: 0.595660E+00 ( 77 evalulations, 34 linesearches)
Time spent doing total step percent
total time : 0.702409E+02 0.912219E+00 100.0 %
i/o time : 0.419267E+01 0.544503E-01 6.0 %
FFTs : 0.971344E+01 0.126149E+00 13.8 %
dot products : 0.273558E+01 0.355270E-01 3.9 %
geodesic : 0.535322E+01 0.695224E-01 7.6 %
fmf_dgemm : 0.462413E+01 0.600536E-01 6.6 %
m_diagonalize : 0.264890E-01 0.344013E-03 0.0 %
exchange correlation : 0.476567E+01 0.618919E-01 6.8 %
local pseudopotentials : 0.720850E+00 0.936169E-02 1.0 %
non-local pseudopotentials : 0.725254E+01 0.941889E-01 10.3 %
structure factors : 0.164141E+00 0.213170E-02 0.2 %
phase factors : 0.138998E-03 0.180517E-05 0.0 %
masking and packing : 0.374738E+01 0.486673E-01 5.3 %
queue fft : 0.151785E+02 0.197123E+00 21.6 %
queue fft (serial) : 0.599970E+01 0.779182E-01 8.5 %
queue fft (message passing): 0.878804E+01 0.114130E+00 12.5 %
non-local psp FFM : 0.202406E+01 0.262866E-01 2.9 %
non-local psp FMF : 0.485988E+01 0.631153E-01 6.9 %
non-local psp FFM A : 0.950345E-01 0.123421E-02 0.1 %
non-local psp FFM B : 0.173515E+01 0.225345E-01 2.5 %
>>> JOB COMPLETED AT Sat Apr 8 07:26:58 2017 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 8 -102.33640418 -4.7D-04 0.00444 0.00073 0.03657 0.09635 1530.3
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 1.53219 -0.00059
2 Stretch 1 6 1.53467 0.00072
3 Stretch 1 11 1.08068 -0.00132
4 Stretch 1 12 1.08280 -0.00133
5 Stretch 2 3 1.50936 0.00038
6 Stretch 2 13 1.07805 -0.00216
7 Stretch 2 14 1.08283 -0.00013
8 Stretch 3 4 1.23407 0.00444
9 Stretch 3 5 1.34793 0.00051
10 Stretch 5 15 0.99550 0.00054
11 Stretch 5 16 0.99751 -0.00030
12 Stretch 6 7 1.53802 -0.00068
13 Stretch 6 10 1.44785 -0.00017
14 Stretch 6 17 1.08235 -0.00122
15 Stretch 7 8 1.20366 -0.00002
16 Stretch 7 9 1.34463 0.00153
17 Stretch 9 18 0.97802 -0.00179
18 Stretch 10 19 1.00447 -0.00042
19 Stretch 10 20 1.00279 -0.00037
20 Bend 1 2 3 112.54564 -0.00043
21 Bend 1 2 13 110.69278 0.00032
22 Bend 1 2 14 108.37297 0.00013
23 Bend 1 6 7 110.90093 0.00002
24 Bend 1 6 10 108.18536 0.00021
25 Bend 1 6 17 108.33514 -0.00025
26 Bend 2 1 6 117.00662 -0.00123
27 Bend 2 1 11 110.21086 0.00074
28 Bend 2 1 12 107.27203 -0.00034
29 Bend 2 3 4 122.05691 -0.00086
30 Bend 2 3 5 116.87135 0.00055
31 Bend 3 2 13 107.46162 -0.00005
32 Bend 3 2 14 110.12145 0.00005
33 Bend 3 5 15 122.23089 0.00021
34 Bend 3 5 16 118.98693 0.00012
35 Bend 4 3 5 121.05529 0.00031
36 Bend 6 1 11 106.56660 0.00004
37 Bend 6 1 12 108.95883 0.00122
38 Bend 6 7 8 122.69656 0.00080
39 Bend 6 7 9 116.12540 -0.00052
40 Bend 6 10 19 109.56149 -0.00021
41 Bend 6 10 20 110.77433 0.00050
42 Bend 7 6 10 113.24080 -0.00004
43 Bend 7 6 17 107.96007 -0.00014
44 Bend 7 9 18 111.33048 0.00035
45 Bend 8 7 9 121.17644 -0.00029
46 Bend 10 6 17 108.07828 0.00021
47 Bend 11 1 12 106.34910 -0.00035
48 Bend 13 2 14 107.53386 -0.00000
49 Bend 15 5 16 118.72422 -0.00033
50 Bend 19 10 20 107.24456 0.00060
51 Torsion 1 2 3 4 -76.97691 -0.00017
52 Torsion 1 2 3 5 101.56138 0.00001
53 Torsion 1 6 7 8 99.99381 0.00051
54 Torsion 1 6 7 9 -79.55060 0.00042
55 Torsion 1 6 10 19 -64.99247 0.00061
56 Torsion 1 6 10 20 176.89012 -0.00031
57 Torsion 2 1 6 7 59.19424 -0.00042
58 Torsion 2 1 6 10 -176.05239 -0.00032
59 Torsion 2 1 6 17 -59.11836 -0.00011
60 Torsion 2 3 5 15 5.80983 0.00028
61 Torsion 2 3 5 16 -176.99569 0.00029
62 Torsion 3 2 1 6 54.66029 -0.00045
63 Torsion 3 2 1 11 -67.25448 -0.00020
64 Torsion 3 2 1 12 177.36740 0.00002
65 Torsion 4 3 2 13 45.14140 -0.00008
66 Torsion 4 3 2 14 161.98774 -0.00009
67 Torsion 4 3 5 15 -175.63627 0.00043
68 Torsion 4 3 5 16 1.55821 0.00045
69 Torsion 5 3 2 13 -136.32031 0.00010
70 Torsion 5 3 2 14 -19.47397 0.00009
71 Torsion 6 1 2 13 -65.61223 -0.00031
72 Torsion 6 1 2 14 176.69066 -0.00057
73 Torsion 6 7 9 18 -0.97603 -0.00037
74 Torsion 7 6 1 11 -177.01448 -0.00027
75 Torsion 7 6 1 12 -62.63890 -0.00007
76 Torsion 7 6 10 19 58.35693 0.00075
77 Torsion 7 6 10 20 -59.76048 -0.00016
78 Torsion 8 7 6 10 -21.84787 0.00026
79 Torsion 8 7 6 17 -141.46647 0.00012
80 Torsion 8 7 9 18 179.47208 -0.00046
81 Torsion 9 7 6 10 158.60771 0.00017
82 Torsion 9 7 6 17 38.98912 0.00004
83 Torsion 10 6 1 11 -52.26111 -0.00017
84 Torsion 10 6 1 12 62.11447 0.00003
85 Torsion 11 1 2 13 172.47300 -0.00006
86 Torsion 11 1 2 14 54.77589 -0.00032
87 Torsion 11 1 6 17 64.67293 0.00005
88 Torsion 12 1 2 13 57.09488 0.00016
89 Torsion 12 1 2 14 -60.60223 -0.00010
90 Torsion 12 1 6 17 179.04851 0.00025
91 Torsion 17 6 10 19 177.90780 0.00069
92 Torsion 17 6 10 20 59.79039 -0.00023
****************************************************
* *
* 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 Apr 8 07:26:59 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/SNWC/tntjob_70298/pspw-pbe-C5H10N2O3-70298.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
3: 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
aperiodic cutoff radius : 1.000
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
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 5 O : 3 N : 2 H : 10
number of electrons: spin up= 29 ( 29 per task) down= 29 ( 29 per task) (Fourier space)
number of orbitals : spin up= 29 ( 29 per task) down= 29 ( 29 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Sat Apr 8 07:27:20 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1023350259E+03 -0.60811E-03 0.45290E-01
20 -0.1023365836E+03 -0.29070E-04 0.59635E-04
30 -0.1023366674E+03 -0.16002E-05 0.42258E-05
40 -0.1023366722E+03 -0.11658E-06 0.49057E-07
50 -0.1023366722E+03 -0.91745E-07 0.14381E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Apr 8 07:28:14 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 29.00000 down= 29.00000 (real space)
total energy : -0.1023366722E+03 ( -0.51168E+01/ion)
total orbital energy: -0.2907998861E+02 ( -0.10028E+01/electron)
hartree energy : 0.3949975828E+03 ( 0.13621E+02/electron)
exc-corr energy : -0.2804609948E+02 ( -0.96711E+00/electron)
ion-ion energy : 0.3133715644E+03 ( 0.15669E+02/ion)
kinetic (planewave) : 0.7362127683E+02 ( 0.25387E+01/electron)
V_local (planewave) : -0.8516721578E+03 ( -0.29368E+02/electron)
V_nl (planewave) : -0.4608839031E+01 ( -0.15893E+00/electron)
V_Coul (planewave) : 0.7899951656E+03 ( 0.27241E+02/electron)
V_xc. (planewave) : -0.3641543429E+02 ( -0.12557E+01/electron)
Virial Coefficient : -0.1394994353E+01
orbital energies:
-0.2065577E+00 ( -5.621eV)
-0.2251315E+00 ( -6.126eV)
-0.2494463E+00 ( -6.788eV)
-0.2667461E+00 ( -7.259eV)
-0.2740984E+00 ( -7.459eV)
-0.3158791E+00 ( -8.596eV)
-0.3270402E+00 ( -8.899eV)
-0.3393613E+00 ( -9.235eV)
-0.3491310E+00 ( -9.500eV)
-0.3690975E+00 ( -10.044eV)
-0.3756212E+00 ( -10.221eV)
-0.3921611E+00 ( -10.671eV)
-0.3969270E+00 ( -10.801eV)
-0.4152077E+00 ( -11.298eV)
-0.4239039E+00 ( -11.535eV)
-0.4558371E+00 ( -12.404eV)
-0.4660496E+00 ( -12.682eV)
-0.4830454E+00 ( -13.144eV)
-0.5229083E+00 ( -14.229eV)
-0.5428361E+00 ( -14.771eV)
-0.5636010E+00 ( -15.336eV)
-0.5927286E+00 ( -16.129eV)
-0.6545275E+00 ( -17.811eV)
-0.7401628E+00 ( -20.141eV)
-0.8233018E+00 ( -22.403eV)
-0.8665642E+00 ( -23.581eV)
-0.9201390E+00 ( -25.038eV)
-0.9845334E+00 ( -26.791eV)
-0.9974497E+00 ( -27.142eV)
Total PSPW energy : -0.1023366722E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0124, 0.0084, -0.0245 )
spin down ( -0.0124, 0.0084, -0.0245 )
total ( -0.0124, 0.0084, -0.0245 )
ionic ( -0.0501, 0.0031, 0.0030 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -2.1832, -0.3060, 1.5988 ) au
|mu| = 2.7233 au, 6.9215 Debye
output psi filename:/home/bylaska/SNWC/tntjob_70298/pspw-pbe-C5H10N2O3-70298.movecs
== Timing ==
cputime in seconds
prologue : 0.210207E+02
main loop : 0.549341E+02
epilogue : 0.420608E+01
total : 0.801609E+02
cputime/step: 0.590689E+00 ( 93 evalulations, 41 linesearches)
Time spent doing total step percent
total time : 0.801958E+02 0.862321E+00 100.0 %
i/o time : 0.508066E+01 0.546308E-01 6.3 %
FFTs : 0.117507E+02 0.126351E+00 14.7 %
dot products : 0.335100E+01 0.360323E-01 4.2 %
geodesic : 0.678244E+01 0.729295E-01 8.5 %
fmf_dgemm : 0.557277E+01 0.599223E-01 6.9 %
m_diagonalize : 0.318689E-01 0.342677E-03 0.0 %
exchange correlation : 0.576386E+01 0.619770E-01 7.2 %
local pseudopotentials : 0.294538E+00 0.316708E-02 0.4 %
non-local pseudopotentials : 0.860213E+01 0.924960E-01 10.7 %
structure factors : 0.191991E+00 0.206442E-02 0.2 %
phase factors : 0.138760E-03 0.149204E-05 0.0 %
masking and packing : 0.456764E+01 0.491144E-01 5.7 %
queue fft : 0.183278E+02 0.197073E+00 22.9 %
queue fft (serial) : 0.724816E+01 0.779372E-01 9.0 %
queue fft (message passing): 0.106024E+02 0.114004E+00 13.2 %
non-local psp FFM : 0.245320E+01 0.263785E-01 3.1 %
non-local psp FMF : 0.586864E+01 0.631036E-01 7.3 %
non-local psp FFM A : 0.115679E+00 0.124386E-02 0.1 %
non-local psp FFM B : 0.209976E+01 0.225781E-01 2.6 %
>>> JOB COMPLETED AT Sat Apr 8 07:28:19 2017 <<<
Line search:
step= 1.00 grad=-4.0D-04 hess= 1.3D-04 energy= -102.336672 mode=downhill
new step= 1.52 predicted energy= -102.336708
--------
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 -0.88578104 1.01611067 0.06727691
2 C 6.0000 -1.58176642 -0.33287369 -0.14390253
3 C 6.0000 -1.18577767 -1.35110580 0.89419737
4 O 8.0000 -0.09753970 -1.91608202 0.87400656
5 N 7.0000 -2.07715205 -1.58882572 1.87549784
6 C 6.0000 0.64239887 1.00396931 0.13812398
7 C 6.0000 1.23327589 0.44317290 -1.16610226
8 O 8.0000 1.63173862 1.15786957 -2.04807063
9 O 8.0000 1.27198809 -0.89575575 -1.28027852
10 N 7.0000 1.09270075 2.34934647 0.43550624
11 H 1.0000 -1.23873904 1.47584051 0.98256884
12 H 1.0000 -1.18212060 1.67273905 -0.74468771
13 H 1.0000 -1.33449272 -0.74299957 -1.11549611
14 H 1.0000 -2.65268123 -0.17315447 -0.12716416
15 H 1.0000 -2.98334404 -1.17792771 1.87758762
16 H 1.0000 -1.83258573 -2.22757574 2.60369502
17 H 1.0000 0.95019804 0.36216925 0.95622787
18 H 1.0000 0.88452574 -1.32207878 -0.48506364
19 H 1.0000 0.87711331 2.95579669 -0.33839270
20 H 1.0000 2.09141811 2.36613407 0.53935051
Atomic Mass
-----------
C 12.000000
O 15.994910
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 569.9837306242
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-2.8880179776 -0.0822347885 -1.0800270530
****************************************************
* *
* 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 Apr 8 07:28:19 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/SNWC/tntjob_70298/pspw-pbe-C5H10N2O3-70298.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
3: 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
aperiodic cutoff radius : 1.000
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
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 5 O : 3 N : 2 H : 10
number of electrons: spin up= 29 ( 29 per task) down= 29 ( 29 per task) (Fourier space)
number of orbitals : spin up= 29 ( 29 per task) down= 29 ( 29 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Sat Apr 8 07:28:40 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1023362269E+03 -0.16422E-03 0.12272E-01
20 -0.1023366478E+03 -0.78294E-05 0.16039E-04
30 -0.1023366705E+03 -0.44438E-06 0.11406E-05
40 -0.1023366717E+03 -0.88790E-07 0.10163E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Apr 8 07:29:28 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 29.00000 down= 29.00000 (real space)
total energy : -0.1023366717E+03 ( -0.51168E+01/ion)
total orbital energy: -0.2908375175E+02 ( -0.10029E+01/electron)
hartree energy : 0.3950353527E+03 ( 0.13622E+02/electron)
exc-corr energy : -0.2804615951E+02 ( -0.96711E+00/electron)
ion-ion energy : 0.3134130407E+03 ( 0.15671E+02/ion)
kinetic (planewave) : 0.7362212369E+02 ( 0.25387E+01/electron)
V_local (planewave) : -0.8517542098E+03 ( -0.29371E+02/electron)
V_nl (planewave) : -0.4606819477E+01 ( -0.15886E+00/electron)
V_Coul (planewave) : 0.7900707055E+03 ( 0.27244E+02/electron)
V_xc. (planewave) : -0.3641555159E+02 ( -0.12557E+01/electron)
Virial Coefficient : -0.1395040924E+01
orbital energies:
-0.2068666E+00 ( -5.629eV)
-0.2254941E+00 ( -6.136eV)
-0.2493909E+00 ( -6.786eV)
-0.2672704E+00 ( -7.273eV)
-0.2739734E+00 ( -7.455eV)
-0.3159669E+00 ( -8.598eV)
-0.3270369E+00 ( -8.899eV)
-0.3395067E+00 ( -9.239eV)
-0.3491528E+00 ( -9.501eV)
-0.3691344E+00 ( -10.045eV)
-0.3756897E+00 ( -10.223eV)
-0.3922121E+00 ( -10.673eV)
-0.3972223E+00 ( -10.809eV)
-0.4152167E+00 ( -11.299eV)
-0.4235795E+00 ( -11.526eV)
-0.4557511E+00 ( -12.402eV)
-0.4657968E+00 ( -12.675eV)
-0.4833050E+00 ( -13.152eV)
-0.5227501E+00 ( -14.225eV)
-0.5427279E+00 ( -14.768eV)
-0.5632550E+00 ( -15.327eV)
-0.5921783E+00 ( -16.114eV)
-0.6545304E+00 ( -17.811eV)
-0.7400138E+00 ( -20.137eV)
-0.8232385E+00 ( -22.402eV)
-0.8664229E+00 ( -23.577eV)
-0.9207115E+00 ( -25.054eV)
-0.9854914E+00 ( -26.817eV)
-0.9979895E+00 ( -27.157eV)
Total PSPW energy : -0.1023366717E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0153, 0.0116, -0.0229 )
spin down ( -0.0153, 0.0116, -0.0229 )
total ( -0.0153, 0.0116, -0.0229 )
ionic ( -0.0527, 0.0060, 0.0044 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -2.1655, -0.3217, 1.5844 ) au
|mu| = 2.7025 au, 6.8686 Debye
Translation force removed: ( -0.00006 -0.00012 0.00021)
============= Ion Gradients =================
Ion Forces:
1 C ( -0.001394 0.000278 -0.000448 )
2 C ( -0.001481 0.000345 -0.000185 )
3 C ( -0.003291 0.001871 -0.001696 )
4 O ( 0.005772 -0.001612 -0.001098 )
5 N ( -0.000963 -0.000766 0.001963 )
6 C ( 0.001318 0.000301 -0.000528 )
7 C ( 0.000329 -0.000555 -0.000104 )
8 O ( 0.000279 -0.000271 -0.001733 )
9 O ( -0.000743 -0.000221 0.002448 )
10 N ( -0.001710 0.000927 0.001585 )
11 H ( 0.000320 -0.000243 -0.000170 )
12 H ( 0.000138 0.000048 0.000093 )
13 H ( 0.000472 0.000471 0.000542 )
14 H ( 0.000043 0.000327 -0.000715 )
15 H ( 0.000553 0.000466 0.000190 )
16 H ( -0.000501 0.000262 -0.001152 )
17 H ( 0.000149 0.000330 -0.000446 )
18 H ( 0.000860 0.001054 -0.001286 )
19 H ( 0.001530 -0.000769 -0.000546 )
20 H ( -0.000198 0.000314 -0.000537 )
C.O.M. ( -0.000000 -0.000000 0.000000 )
===============================================
|F| = 0.970119E-02
|F|/nion = 0.485060E-03
max|Fatom|= 0.609287E-02 ( 0.313eV/Angstrom)
output psi filename:/home/bylaska/SNWC/tntjob_70298/pspw-pbe-C5H10N2O3-70298.movecs
== Timing ==
cputime in seconds
prologue : 0.210127E+02
main loop : 0.482438E+02
epilogue : 0.333258E+01
total : 0.725890E+02
cputime/step: 0.595602E+00 ( 81 evalulations, 36 linesearches)
Time spent doing total step percent
total time : 0.726230E+02 0.896580E+00 100.0 %
i/o time : 0.419972E+01 0.518483E-01 5.8 %
FFTs : 0.102481E+02 0.126520E+00 14.1 %
dot products : 0.286928E+01 0.354232E-01 4.0 %
geodesic : 0.566983E+01 0.699979E-01 7.8 %
fmf_dgemm : 0.489662E+01 0.604521E-01 6.7 %
m_diagonalize : 0.280478E-01 0.346269E-03 0.0 %
exchange correlation : 0.500979E+01 0.618492E-01 6.9 %
local pseudopotentials : 0.722738E+00 0.892269E-02 1.0 %
non-local pseudopotentials : 0.762369E+01 0.941196E-01 10.5 %
structure factors : 0.171651E+00 0.211915E-02 0.2 %
phase factors : 0.136137E-03 0.168070E-05 0.0 %
masking and packing : 0.397210E+01 0.490382E-01 5.5 %
queue fft : 0.159704E+02 0.197165E+00 22.0 %
queue fft (serial) : 0.632912E+01 0.781373E-01 8.7 %
queue fft (message passing): 0.922564E+01 0.113897E+00 12.7 %
non-local psp FFM : 0.213181E+01 0.263187E-01 2.9 %
non-local psp FMF : 0.511244E+01 0.631166E-01 7.0 %
non-local psp FFM A : 0.100362E+00 0.123904E-02 0.1 %
non-local psp FFM B : 0.182998E+01 0.225924E-01 2.5 %
>>> JOB COMPLETED AT Sat Apr 8 07:29:32 2017 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 9 -102.33667168 -2.7D-04 0.00585 0.00083 0.02776 0.11647 1683.6
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.53256 0.00031
2 Stretch 1 6 1.52987 -0.00123
3 Stretch 1 11 1.08337 0.00020
4 Stretch 1 12 1.08548 0.00029
5 Stretch 2 3 1.50707 0.00003
6 Stretch 2 13 1.08321 0.00072
7 Stretch 2 14 1.08289 -0.00007
8 Stretch 3 4 1.22632 -0.00585
9 Stretch 3 5 1.34685 -0.00200
10 Stretch 5 15 0.99500 0.00028
11 Stretch 5 16 0.99904 0.00093
12 Stretch 6 7 1.53774 -0.00035
13 Stretch 6 10 1.44957 -0.00007
14 Stretch 6 17 1.08441 0.00028
15 Stretch 7 8 1.20309 -0.00096
16 Stretch 7 9 1.34435 0.00067
17 Stretch 9 18 0.98196 0.00161
18 Stretch 10 19 1.00657 0.00061
19 Stretch 10 20 1.00424 0.00025
20 Bend 1 2 3 112.36248 -0.00016
21 Bend 1 2 13 110.68289 0.00020
22 Bend 1 2 14 108.49089 0.00009
23 Bend 1 6 7 110.33106 0.00000
24 Bend 1 6 10 108.20617 0.00035
25 Bend 1 6 17 108.85419 -0.00006
26 Bend 2 1 6 116.93797 0.00037
27 Bend 2 1 11 109.99773 -0.00057
28 Bend 2 1 12 107.78260 0.00032
29 Bend 2 3 4 122.21503 0.00110
30 Bend 2 3 5 116.56551 -0.00064
31 Bend 3 2 13 107.58087 0.00053
32 Bend 3 2 14 110.41723 -0.00061
33 Bend 3 5 15 122.09958 -0.00001
34 Bend 3 5 16 118.80944 -0.00006
35 Bend 4 3 5 121.19685 -0.00046
36 Bend 6 1 11 106.83878 0.00037
37 Bend 6 1 12 108.18844 -0.00054
38 Bend 6 7 8 122.16659 -0.00165
39 Bend 6 7 9 116.50774 0.00184
40 Bend 6 10 19 109.56780 0.00037
41 Bend 6 10 20 110.22244 0.00003
42 Bend 7 6 10 113.14815 -0.00086
43 Bend 7 6 17 108.35823 0.00054
44 Bend 7 9 18 110.62588 0.00023
45 Bend 8 7 9 121.32267 -0.00018
46 Bend 10 6 17 107.83987 0.00006
47 Bend 11 1 12 106.63840 0.00001
48 Bend 13 2 14 107.18532 -0.00007
49 Bend 15 5 16 119.04217 0.00007
50 Bend 19 10 20 106.40553 0.00022
51 Torsion 1 2 3 4 -75.33905 -0.00026
52 Torsion 1 2 3 5 102.94982 -0.00026
53 Torsion 1 6 7 8 97.76139 0.00006
54 Torsion 1 6 7 9 -81.61703 0.00008
55 Torsion 1 6 10 19 -66.35599 0.00062
56 Torsion 1 6 10 20 176.87627 0.00010
57 Torsion 2 1 6 7 59.77842 0.00106
58 Torsion 2 1 6 10 -175.94501 0.00022
59 Torsion 2 1 6 17 -59.00208 0.00044
60 Torsion 2 3 5 15 5.24360 0.00027
61 Torsion 2 3 5 16 -177.32297 0.00026
62 Torsion 3 2 1 6 55.06797 0.00099
63 Torsion 3 2 1 11 -66.98601 0.00069
64 Torsion 3 2 1 12 177.11968 0.00080
65 Torsion 4 3 2 13 46.73293 0.00026
66 Torsion 4 3 2 14 163.39074 0.00016
67 Torsion 4 3 5 15 -176.44884 0.00030
68 Torsion 4 3 5 16 0.98458 0.00029
69 Torsion 5 3 2 13 -134.97820 0.00026
70 Torsion 5 3 2 14 -18.32039 0.00016
71 Torsion 6 1 2 13 -65.22566 0.00028
72 Torsion 6 1 2 14 177.43485 0.00019
73 Torsion 6 7 9 18 1.10217 0.00006
74 Torsion 7 6 1 11 -176.53924 0.00087
75 Torsion 7 6 1 12 -62.06201 0.00080
76 Torsion 7 6 10 19 56.21841 0.00030
77 Torsion 7 6 10 20 -60.54932 -0.00022
78 Torsion 8 7 6 10 -23.62321 0.00021
79 Torsion 8 7 6 17 -143.15603 0.00031
80 Torsion 8 7 9 18 -178.28189 0.00009
81 Torsion 9 7 6 10 156.99837 0.00022
82 Torsion 9 7 6 17 37.46555 0.00033
83 Torsion 10 6 1 11 -52.26267 0.00002
84 Torsion 10 6 1 12 62.21456 -0.00004
85 Torsion 11 1 2 13 172.72036 -0.00003
86 Torsion 11 1 2 14 55.38087 -0.00012
87 Torsion 11 1 6 17 64.68027 0.00025
88 Torsion 12 1 2 13 56.82605 0.00009
89 Torsion 12 1 2 14 -60.51344 -0.00000
90 Torsion 12 1 6 17 179.15749 0.00018
91 Torsion 17 6 10 19 176.04848 0.00048
92 Torsion 17 6 10 20 59.28074 -0.00004
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Sat Apr 8 07:29:32 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/SNWC/tntjob_70298/pspw-pbe-C5H10N2O3-70298.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
3: 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
aperiodic cutoff radius : 1.000
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
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 5 O : 3 N : 2 H : 10
number of electrons: spin up= 29 ( 29 per task) down= 29 ( 29 per task) (Fourier space)
number of orbitals : spin up= 29 ( 29 per task) down= 29 ( 29 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Sat Apr 8 07:29:53 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1023364128E+03 -0.16457E-03 0.95237E-02
20 -0.1023368030E+03 -0.59321E-05 0.17139E-04
30 -0.1023368196E+03 -0.35637E-06 0.44445E-06
40 -0.1023368206E+03 -0.79061E-07 0.18897E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Apr 8 07:30:42 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 29.00000 down= 29.00000 (real space)
total energy : -0.1023368206E+03 ( -0.51168E+01/ion)
total orbital energy: -0.2908212260E+02 ( -0.10028E+01/electron)
hartree energy : 0.3950801426E+03 ( 0.13623E+02/electron)
exc-corr energy : -0.2804479545E+02 ( -0.96706E+00/electron)
ion-ion energy : 0.3134564337E+03 ( 0.15673E+02/ion)
kinetic (planewave) : 0.7361307378E+02 ( 0.25384E+01/electron)
V_local (planewave) : -0.8518374759E+03 ( -0.29374E+02/electron)
V_nl (planewave) : -0.4604199302E+01 ( -0.15877E+00/electron)
V_Coul (planewave) : 0.7901602852E+03 ( 0.27247E+02/electron)
V_xc. (planewave) : -0.3641380637E+02 ( -0.12556E+01/electron)
Virial Coefficient : -0.1395067358E+01
orbital energies:
-0.2070079E+00 ( -5.633eV)
-0.2256561E+00 ( -6.140eV)
-0.2498454E+00 ( -6.799eV)
-0.2668124E+00 ( -7.260eV)
-0.2743757E+00 ( -7.466eV)
-0.3154158E+00 ( -8.583eV)
-0.3268748E+00 ( -8.895eV)
-0.3393558E+00 ( -9.234eV)
-0.3489646E+00 ( -9.496eV)
-0.3688376E+00 ( -10.037eV)
-0.3756090E+00 ( -10.221eV)
-0.3920164E+00 ( -10.667eV)
-0.3974978E+00 ( -10.817eV)
-0.4148381E+00 ( -11.288eV)
-0.4235618E+00 ( -11.526eV)
-0.4558580E+00 ( -12.405eV)
-0.4661105E+00 ( -12.684eV)
-0.4831612E+00 ( -13.148eV)
-0.5231083E+00 ( -14.235eV)
-0.5424910E+00 ( -14.762eV)
-0.5635146E+00 ( -15.334eV)
-0.5923991E+00 ( -16.120eV)
-0.6546205E+00 ( -17.813eV)
-0.7401783E+00 ( -20.141eV)
-0.8235402E+00 ( -22.410eV)
-0.8668495E+00 ( -23.588eV)
-0.9199911E+00 ( -25.034eV)
-0.9848969E+00 ( -26.801eV)
-0.9976730E+00 ( -27.148eV)
Total PSPW energy : -0.1023368206E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0156, 0.0089, -0.0243 )
spin down ( -0.0156, 0.0089, -0.0243 )
total ( -0.0156, 0.0089, -0.0243 )
ionic ( -0.0531, 0.0033, 0.0034 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -2.1746, -0.3235, 1.6023 ) au
|mu| = 2.7205 au, 6.9145 Debye
output psi filename:/home/bylaska/SNWC/tntjob_70298/pspw-pbe-C5H10N2O3-70298.movecs
== Timing ==
cputime in seconds
prologue : 0.210160E+02
main loop : 0.486958E+02
epilogue : 0.323719E+01
total : 0.729490E+02
cputime/step: 0.586696E+00 ( 83 evalulations, 36 linesearches)
Time spent doing total step percent
total time : 0.729885E+02 0.879380E+00 100.0 %
i/o time : 0.411232E+01 0.495460E-01 5.6 %
FFTs : 0.104797E+02 0.126262E+00 14.4 %
dot products : 0.277171E+01 0.333941E-01 3.8 %
geodesic : 0.570666E+01 0.687549E-01 7.8 %
fmf_dgemm : 0.493096E+01 0.594092E-01 6.8 %
m_diagonalize : 0.277676E-01 0.334550E-03 0.0 %
exchange correlation : 0.514845E+01 0.620296E-01 7.1 %
local pseudopotentials : 0.299202E+00 0.360484E-02 0.4 %
non-local pseudopotentials : 0.767587E+01 0.924804E-01 10.5 %
structure factors : 0.172106E+00 0.207356E-02 0.2 %
phase factors : 0.139952E-03 0.168617E-05 0.0 %
masking and packing : 0.404643E+01 0.487522E-01 5.5 %
queue fft : 0.163893E+02 0.197461E+00 22.5 %
queue fft (serial) : 0.649112E+01 0.782063E-01 8.9 %
queue fft (message passing): 0.947079E+01 0.114106E+00 13.0 %
non-local psp FFM : 0.218834E+01 0.263656E-01 3.0 %
non-local psp FMF : 0.523864E+01 0.631161E-01 7.2 %
non-local psp FFM A : 0.101843E+00 0.122702E-02 0.1 %
non-local psp FFM B : 0.187171E+01 0.225507E-01 2.6 %
>>> JOB COMPLETED AT Sat Apr 8 07:30:45 2017 <<<
Line search:
step= 1.00 grad=-2.2D-04 hess= 7.5D-05 energy= -102.336821 mode=downhill
new step= 1.49 predicted energy= -102.336839
--------
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 -0.88812613 1.02122216 0.06767021
2 C 6.0000 -1.58997351 -0.32496598 -0.14291623
3 C 6.0000 -1.18750657 -1.35056444 0.88576152
4 O 8.0000 -0.09402312 -1.91375523 0.85702363
5 N 7.0000 -2.07212948 -1.59964448 1.87176117
6 C 6.0000 0.64109148 1.00764650 0.13746485
7 C 6.0000 1.23373237 0.43531702 -1.16293069
8 O 8.0000 1.62740735 1.13758554 -2.05804311
9 O 8.0000 1.27633551 -0.90366397 -1.25597511
10 N 7.0000 1.08868382 2.35471424 0.43395524
11 H 1.0000 -1.23638879 1.48178659 0.98474906
12 H 1.0000 -1.18068664 1.67936539 -0.74476650
13 H 1.0000 -1.34330149 -0.73147018 -1.11649578
14 H 1.0000 -2.66022843 -0.16065890 -0.12759508
15 H 1.0000 -2.97535120 -1.18495694 1.88575608
16 H 1.0000 -1.82420573 -2.24872313 2.58783786
17 H 1.0000 0.94938780 0.36962981 0.95862545
18 H 1.0000 0.88462557 -1.31563822 -0.45591351
19 H 1.0000 0.88676651 2.95207723 -0.34989511
20 H 1.0000 2.08726786 2.36946621 0.53880656
Atomic Mass
-----------
C 12.000000
O 15.994910
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 570.0610093093
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-2.9539637175 -0.3975444147 -1.2179941234
****************************************************
* *
* 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 Apr 8 07:30:45 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/SNWC/tntjob_70298/pspw-pbe-C5H10N2O3-70298.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
3: 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
aperiodic cutoff radius : 1.000
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
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 5 O : 3 N : 2 H : 10
number of electrons: spin up= 29 ( 29 per task) down= 29 ( 29 per task) (Fourier space)
number of orbitals : spin up= 29 ( 29 per task) down= 29 ( 29 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Sat Apr 8 07:31:07 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1023367405E+03 -0.39342E-04 0.22809E-02
20 -0.1023368339E+03 -0.14442E-05 0.41287E-05
30 -0.1023368382E+03 -0.97819E-07 0.12450E-06
40 -0.1023368382E+03 -0.76662E-07 0.31820E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Apr 8 07:31:48 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 29.00000 down= 29.00000 (real space)
total energy : -0.1023368382E+03 ( -0.51168E+01/ion)
total orbital energy: -0.2908124112E+02 ( -0.10028E+01/electron)
hartree energy : 0.3951030353E+03 ( 0.13624E+02/electron)
exc-corr energy : -0.2804416163E+02 ( -0.96704E+00/electron)
ion-ion energy : 0.3134785987E+03 ( 0.15674E+02/ion)
kinetic (planewave) : 0.7360882844E+02 ( 0.25382E+01/electron)
V_local (planewave) : -0.8518801957E+03 ( -0.29375E+02/electron)
V_nl (planewave) : -0.4602943390E+01 ( -0.15872E+00/electron)
V_Coul (planewave) : 0.7902060706E+03 ( 0.27248E+02/electron)
V_xc. (planewave) : -0.3641300107E+02 ( -0.12556E+01/electron)
Virial Coefficient : -0.1395078168E+01
orbital energies:
-0.2070608E+00 ( -5.634eV)
-0.2257375E+00 ( -6.143eV)
-0.2500479E+00 ( -6.804eV)
-0.2665872E+00 ( -7.254eV)
-0.2745749E+00 ( -7.472eV)
-0.3151407E+00 ( -8.575eV)
-0.3267938E+00 ( -8.893eV)
-0.3392768E+00 ( -9.232eV)
-0.3488761E+00 ( -9.493eV)
-0.3686887E+00 ( -10.033eV)
-0.3755635E+00 ( -10.220eV)
-0.3919107E+00 ( -10.665eV)
-0.3976408E+00 ( -10.820eV)
-0.4146527E+00 ( -11.283eV)
-0.4235515E+00 ( -11.526eV)
-0.4559094E+00 ( -12.406eV)
-0.4662700E+00 ( -12.688eV)
-0.4830917E+00 ( -13.146eV)
-0.5232684E+00 ( -14.239eV)
-0.5423880E+00 ( -14.759eV)
-0.5636402E+00 ( -15.338eV)
-0.5925128E+00 ( -16.123eV)
-0.6546658E+00 ( -17.815eV)
-0.7402588E+00 ( -20.144eV)
-0.8236890E+00 ( -22.414eV)
-0.8670602E+00 ( -23.594eV)
-0.9196316E+00 ( -25.025eV)
-0.9846126E+00 ( -26.793eV)
-0.9975186E+00 ( -27.144eV)
Total PSPW energy : -0.1023368382E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0157, 0.0076, -0.0249 )
spin down ( -0.0157, 0.0076, -0.0249 )
total ( -0.0157, 0.0076, -0.0249 )
ionic ( -0.0532, 0.0020, 0.0029 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -2.1791, -0.3244, 1.6113 ) au
|mu| = 2.7295 au, 6.9373 Debye
Translation force removed: ( -0.00007 0.00012 0.00008)
============= Ion Gradients =================
Ion Forces:
1 C ( -0.000786 0.000328 -0.000008 )
2 C ( -0.000084 -0.000229 -0.000924 )
3 C ( -0.000478 -0.000138 -0.000046 )
4 O ( 0.000681 0.000069 0.000390 )
5 N ( 0.000527 -0.000536 -0.000318 )
6 C ( 0.001153 -0.000571 -0.000123 )
7 C ( 0.000243 -0.000420 -0.000528 )
8 O ( -0.000162 0.000500 0.000207 )
9 O ( -0.000560 0.000654 0.000690 )
10 N ( -0.000660 0.000290 0.000328 )
11 H ( 0.000176 -0.000426 -0.000407 )
12 H ( -0.000160 -0.000336 0.000497 )
13 H ( 0.000284 0.000195 0.000614 )
14 H ( 0.000150 -0.000358 0.000070 )
15 H ( -0.000369 0.000387 0.000323 )
16 H ( -0.000164 -0.000486 -0.000142 )
17 H ( -0.000035 0.000137 -0.000343 )
18 H ( 0.000144 -0.000600 -0.000594 )
19 H ( 0.000686 -0.000258 -0.000895 )
20 H ( 0.000259 -0.000127 0.000280 )
C.O.M. ( -0.000000 0.000000 0.000000 )
===============================================
|F| = 0.346185E-02
|F|/nion = 0.173092E-03
max|Fatom|= 0.129235E-02 ( 0.066eV/Angstrom)
output psi filename:/home/bylaska/SNWC/tntjob_70298/pspw-pbe-C5H10N2O3-70298.movecs
== Timing ==
cputime in seconds
prologue : 0.210147E+02
main loop : 0.423258E+02
epilogue : 0.324875E+01
total : 0.665892E+02
cputime/step: 0.596138E+00 ( 71 evalulations, 31 linesearches)
Time spent doing total step percent
total time : 0.666241E+02 0.938367E+00 100.0 %
i/o time : 0.411666E+01 0.579811E-01 6.2 %
FFTs : 0.899073E+01 0.126630E+00 13.5 %
dot products : 0.253731E+01 0.357368E-01 3.8 %
geodesic : 0.488553E+01 0.688102E-01 7.3 %
fmf_dgemm : 0.422106E+01 0.594515E-01 6.3 %
m_diagonalize : 0.241227E-01 0.339756E-03 0.0 %
exchange correlation : 0.440126E+01 0.619895E-01 6.6 %
local pseudopotentials : 0.721824E+00 0.101665E-01 1.1 %
non-local pseudopotentials : 0.669861E+01 0.943466E-01 10.1 %
structure factors : 0.151071E+00 0.212777E-02 0.2 %
phase factors : 0.136852E-03 0.192750E-05 0.0 %
masking and packing : 0.349333E+01 0.492018E-01 5.2 %
queue fft : 0.139958E+02 0.197124E+00 21.0 %
queue fft (serial) : 0.554885E+01 0.781528E-01 8.3 %
queue fft (message passing): 0.808315E+01 0.113847E+00 12.1 %
non-local psp FFM : 0.187224E+01 0.263695E-01 2.8 %
non-local psp FMF : 0.447798E+01 0.630701E-01 6.7 %
non-local psp FFM A : 0.880360E-01 0.123994E-02 0.1 %
non-local psp FFM B : 0.160830E+01 0.226521E-01 2.4 %
>>> JOB COMPLETED AT Sat Apr 8 07:31:52 2017 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 10 -102.33683823 -1.7D-04 0.00079 0.00025 0.01676 0.05502 1823.7
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 1.53270 -0.00002
2 Stretch 1 6 1.53087 -0.00079
3 Stretch 1 11 1.08372 0.00050
4 Stretch 1 12 1.08572 0.00049
5 Stretch 2 3 1.50732 -0.00032
6 Stretch 2 13 1.08349 0.00065
7 Stretch 2 14 1.08290 0.00014
8 Stretch 3 4 1.23033 -0.00045
9 Stretch 3 5 1.34788 -0.00023
10 Stretch 5 15 0.99397 -0.00063
11 Stretch 5 16 0.99777 -0.00010
12 Stretch 6 7 1.53942 0.00033
13 Stretch 6 10 1.45012 -0.00015
14 Stretch 6 17 1.08463 0.00038
15 Stretch 7 8 1.20391 -0.00007
16 Stretch 7 9 1.34289 0.00021
17 Stretch 9 18 0.98146 0.00024
18 Stretch 10 19 1.00600 -0.00044
19 Stretch 10 20 1.00418 -0.00028
20 Bend 1 2 3 112.43166 -0.00017
21 Bend 1 2 13 110.40985 0.00025
22 Bend 1 2 14 108.50332 -0.00017
23 Bend 1 6 7 110.44730 0.00017
24 Bend 1 6 10 108.02370 -0.00044
25 Bend 1 6 17 108.88491 0.00020
26 Bend 2 1 6 117.12271 0.00042
27 Bend 2 1 11 110.02223 -0.00002
28 Bend 2 1 12 107.83111 -0.00014
29 Bend 2 3 4 122.19695 -0.00014
30 Bend 2 3 5 116.72597 0.00009
31 Bend 3 2 13 107.28715 -0.00009
32 Bend 3 2 14 110.94505 0.00028
33 Bend 3 5 15 121.97771 -0.00005
34 Bend 3 5 16 118.82468 -0.00005
35 Bend 4 3 5 121.05102 0.00005
36 Bend 6 1 11 106.63062 -0.00026
37 Bend 6 1 12 107.97859 -0.00010
38 Bend 6 7 8 122.48511 0.00053
39 Bend 6 7 9 116.19604 -0.00032
40 Bend 6 10 19 109.28952 0.00031
41 Bend 6 10 20 109.99476 0.00002
42 Bend 7 6 10 113.53128 0.00036
43 Bend 7 6 17 108.14453 -0.00029
44 Bend 7 9 18 110.45027 -0.00068
45 Bend 8 7 9 121.31481 -0.00021
46 Bend 10 6 17 107.69236 0.00000
47 Bend 11 1 12 106.79917 0.00008
48 Bend 13 2 14 107.13620 -0.00008
49 Bend 15 5 16 119.14976 0.00010
50 Bend 19 10 20 105.79691 0.00002
51 Torsion 1 2 3 4 -74.80324 -0.00019
52 Torsion 1 2 3 5 103.35703 -0.00017
53 Torsion 1 6 7 8 97.26481 -0.00014
54 Torsion 1 6 7 9 -82.01156 -0.00026
55 Torsion 1 6 10 19 -67.49850 0.00027
56 Torsion 1 6 10 20 176.76269 0.00005
57 Torsion 2 1 6 7 59.31491 -0.00019
58 Torsion 2 1 6 10 -175.97690 0.00008
59 Torsion 2 1 6 17 -59.29246 -0.00006
60 Torsion 2 3 5 15 4.72098 0.00019
61 Torsion 2 3 5 16 -177.81736 0.00016
62 Torsion 3 2 1 6 54.49205 -0.00022
63 Torsion 3 2 1 11 -67.43963 -0.00017
64 Torsion 3 2 1 12 176.43419 -0.00018
65 Torsion 4 3 2 13 46.77117 -0.00005
66 Torsion 4 3 2 14 163.48533 -0.00005
67 Torsion 4 3 5 15 -177.09621 0.00020
68 Torsion 4 3 5 16 0.36544 0.00017
69 Torsion 5 3 2 13 -135.06855 -0.00004
70 Torsion 5 3 2 14 -18.35439 -0.00004
71 Torsion 6 1 2 13 -65.28497 -0.00016
72 Torsion 6 1 2 14 177.58301 -0.00010
73 Torsion 6 7 9 18 1.54278 -0.00001
74 Torsion 7 6 1 11 -177.01008 -0.00013
75 Torsion 7 6 1 12 -62.55069 -0.00021
76 Torsion 7 6 10 19 55.34753 0.00040
77 Torsion 7 6 10 20 -60.39128 0.00019
78 Torsion 8 7 6 10 -24.23682 0.00005
79 Torsion 8 7 6 17 -143.67743 0.00002
80 Torsion 8 7 9 18 -177.74273 -0.00013
81 Torsion 9 7 6 10 156.48682 -0.00006
82 Torsion 9 7 6 17 37.04620 -0.00010
83 Torsion 10 6 1 11 -52.30190 0.00013
84 Torsion 10 6 1 12 62.15749 0.00005
85 Torsion 11 1 2 13 172.78335 -0.00010
86 Torsion 11 1 2 14 55.65133 -0.00005
87 Torsion 11 1 6 17 64.38255 -0.00000
88 Torsion 12 1 2 13 56.65717 -0.00011
89 Torsion 12 1 2 14 -60.47485 -0.00005
90 Torsion 12 1 6 17 178.84194 -0.00008
91 Torsion 17 6 10 19 175.04584 0.00027
92 Torsion 17 6 10 20 59.30703 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 Apr 8 07:31:52 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/SNWC/tntjob_70298/pspw-pbe-C5H10N2O3-70298.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
3: 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
aperiodic cutoff radius : 1.000
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
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 5 O : 3 N : 2 H : 10
number of electrons: spin up= 29 ( 29 per task) down= 29 ( 29 per task) (Fourier space)
number of orbitals : spin up= 29 ( 29 per task) down= 29 ( 29 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Sat Apr 8 07:32:13 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1023362631E+03 -0.22843E-03 0.15004E-01
20 -0.1023368550E+03 -0.11485E-04 0.23089E-04
30 -0.1023368884E+03 -0.68258E-06 0.15972E-05
40 -0.1023368904E+03 -0.91103E-07 0.25457E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Apr 8 07:33:03 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 29.00000 down= 29.00000 (real space)
total energy : -0.1023368904E+03 ( -0.51168E+01/ion)
total orbital energy: -0.2907753794E+02 ( -0.10027E+01/electron)
hartree energy : 0.3951436432E+03 ( 0.13626E+02/electron)
exc-corr energy : -0.2804326548E+02 ( -0.96701E+00/electron)
ion-ion energy : 0.3135157462E+03 ( 0.15676E+02/ion)
kinetic (planewave) : 0.7360336822E+02 ( 0.25380E+01/electron)
V_local (planewave) : -0.8519542560E+03 ( -0.29378E+02/electron)
V_nl (planewave) : -0.4602126594E+01 ( -0.15869E+00/electron)
V_Coul (planewave) : 0.7902872865E+03 ( 0.27251E+02/electron)
V_xc. (planewave) : -0.3641181002E+02 ( -0.12556E+01/electron)
Virial Coefficient : -0.1395057164E+01
orbital energies:
-0.2071577E+00 ( -5.637eV)
-0.2259622E+00 ( -6.149eV)
-0.2499785E+00 ( -6.802eV)
-0.2668046E+00 ( -7.260eV)
-0.2746086E+00 ( -7.473eV)
-0.3148753E+00 ( -8.568eV)
-0.3267996E+00 ( -8.893eV)
-0.3392765E+00 ( -9.232eV)
-0.3486076E+00 ( -9.486eV)
-0.3684622E+00 ( -10.026eV)
-0.3755533E+00 ( -10.219eV)
-0.3915997E+00 ( -10.656eV)
-0.3977970E+00 ( -10.825eV)
-0.4146053E+00 ( -11.282eV)
-0.4234527E+00 ( -11.523eV)
-0.4553922E+00 ( -12.392eV)
-0.4659727E+00 ( -12.680eV)
-0.4831988E+00 ( -13.149eV)
-0.5232964E+00 ( -14.240eV)
-0.5427740E+00 ( -14.770eV)
-0.5635321E+00 ( -15.335eV)
-0.5924610E+00 ( -16.122eV)
-0.6545424E+00 ( -17.811eV)
-0.7402564E+00 ( -20.144eV)
-0.8233116E+00 ( -22.404eV)
-0.8669443E+00 ( -23.591eV)
-0.9199711E+00 ( -25.034eV)
-0.9839687E+00 ( -26.775eV)
-0.9976067E+00 ( -27.146eV)
Total PSPW energy : -0.1023368904E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0178, 0.0113, -0.0227 )
spin down ( -0.0178, 0.0113, -0.0227 )
total ( -0.0178, 0.0113, -0.0227 )
ionic ( -0.0553, 0.0053, 0.0049 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -2.1740, -0.3495, 1.6028 ) au
|mu| = 2.7235 au, 6.9220 Debye
output psi filename:/home/bylaska/SNWC/tntjob_70298/pspw-pbe-C5H10N2O3-70298.movecs
== Timing ==
cputime in seconds
prologue : 0.210154E+02
main loop : 0.505615E+02
epilogue : 0.313294E+01
total : 0.747099E+02
cputime/step: 0.587924E+00 ( 86 evalulations, 38 linesearches)
Time spent doing total step percent
total time : 0.747450E+02 0.869128E+00 100.0 %
i/o time : 0.400227E+01 0.465381E-01 5.4 %
FFTs : 0.108732E+02 0.126433E+00 14.5 %
dot products : 0.288550E+01 0.335523E-01 3.9 %
geodesic : 0.600813E+01 0.698620E-01 8.0 %
fmf_dgemm : 0.519145E+01 0.603657E-01 6.9 %
m_diagonalize : 0.295157E-01 0.343206E-03 0.0 %
exchange correlation : 0.533553E+01 0.620410E-01 7.1 %
local pseudopotentials : 0.295539E+00 0.343650E-02 0.4 %
non-local pseudopotentials : 0.795264E+01 0.924726E-01 10.6 %
structure factors : 0.177774E+00 0.206714E-02 0.2 %
phase factors : 0.164270E-03 0.191012E-05 0.0 %
masking and packing : 0.421605E+01 0.490238E-01 5.6 %
queue fft : 0.169569E+02 0.197174E+00 22.7 %
queue fft (serial) : 0.672470E+01 0.781942E-01 9.0 %
queue fft (message passing): 0.978974E+01 0.113834E+00 13.1 %
non-local psp FFM : 0.227093E+01 0.264062E-01 3.0 %
non-local psp FMF : 0.542544E+01 0.630865E-01 7.3 %
non-local psp FFM A : 0.105327E+00 0.122474E-02 0.1 %
non-local psp FFM B : 0.194244E+01 0.225865E-01 2.6 %
>>> JOB COMPLETED AT Sat Apr 8 07:33:07 2017 <<<
Line search:
step= 1.00 grad=-8.3D-05 hess= 3.1D-05 energy= -102.336890 mode=downhill
new step= 1.34 predicted energy= -102.336894
--------
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 -0.88967141 1.02757629 0.07080923
2 C 6.0000 -1.58740199 -0.32117166 -0.13743954
3 C 6.0000 -1.18498540 -1.34594126 0.89270363
4 O 8.0000 -0.08120948 -1.89433026 0.87606790
5 N 7.0000 -2.08002201 -1.61216115 1.86595680
6 C 6.0000 0.64083350 1.01071509 0.13930592
7 C 6.0000 1.22429766 0.43670994 -1.16379328
8 O 8.0000 1.59779289 1.13961543 -2.06671801
9 O 8.0000 1.27954544 -0.90206220 -1.25098331
10 N 7.0000 1.09720415 2.35751463 0.42963178
11 H 1.0000 -1.23859484 1.48937320 0.98571095
12 H 1.0000 -1.18217355 1.68226726 -0.74290445
13 H 1.0000 -1.33586054 -0.72650475 -1.10870727
14 H 1.0000 -2.65823675 -0.16213892 -0.12707123
15 H 1.0000 -2.98727414 -1.20397198 1.87399885
16 H 1.0000 -1.83545382 -2.26490518 2.57949214
17 H 1.0000 0.94881924 0.37483422 0.96059452
18 H 1.0000 0.88960712 -1.31723023 -0.45315786
19 H 1.0000 0.91022848 2.94340159 -0.36746187
20 H 1.0000 2.09593262 2.36317916 0.53884562
Atomic Mass
-----------
C 12.000000
O 15.994910
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 570.1454304360
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-3.1846914292 -0.0209892287 -0.9733830303
****************************************************
* *
* 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 Apr 8 07:33:07 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/SNWC/tntjob_70298/pspw-pbe-C5H10N2O3-70298.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
3: 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
aperiodic cutoff radius : 1.000
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
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 5 O : 3 N : 2 H : 10
number of electrons: spin up= 29 ( 29 per task) down= 29 ( 29 per task) (Fourier space)
number of orbitals : spin up= 29 ( 29 per task) down= 29 ( 29 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Sat Apr 8 07:33:28 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1023368189E+03 -0.27007E-04 0.17767E-02
20 -0.1023368890E+03 -0.13728E-05 0.27169E-05
30 -0.1023368931E+03 -0.90187E-07 0.19876E-06
40 -0.1023368931E+03 -0.69951E-07 0.17922E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Apr 8 07:34:10 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 29.00000 down= 29.00000 (real space)
total energy : -0.1023368931E+03 ( -0.51168E+01/ion)
total orbital energy: -0.2907639308E+02 ( -0.10026E+01/electron)
hartree energy : 0.3951574515E+03 ( 0.13626E+02/electron)
exc-corr energy : -0.2804294581E+02 ( -0.96700E+00/electron)
ion-ion energy : 0.3135285116E+03 ( 0.15676E+02/ion)
kinetic (planewave) : 0.7360140034E+02 ( 0.25380E+01/electron)
V_local (planewave) : -0.8519795457E+03 ( -0.29379E+02/electron)
V_nl (planewave) : -0.4601765037E+01 ( -0.15868E+00/electron)
V_Coul (planewave) : 0.7903149030E+03 ( 0.27252E+02/electron)
V_xc. (planewave) : -0.3641138567E+02 ( -0.12556E+01/electron)
Virial Coefficient : -0.1395052172E+01
orbital energies:
-0.2071911E+00 ( -5.638eV)
-0.2260410E+00 ( -6.151eV)
-0.2499538E+00 ( -6.802eV)
-0.2668856E+00 ( -7.262eV)
-0.2746201E+00 ( -7.473eV)
-0.3147904E+00 ( -8.566eV)
-0.3268010E+00 ( -8.893eV)
-0.3392773E+00 ( -9.232eV)
-0.3485144E+00 ( -9.484eV)
-0.3683830E+00 ( -10.024eV)
-0.3755569E+00 ( -10.220eV)
-0.3915013E+00 ( -10.653eV)
-0.3978505E+00 ( -10.826eV)
-0.4145831E+00 ( -11.281eV)
-0.4234273E+00 ( -11.522eV)
-0.4552128E+00 ( -12.387eV)
-0.4658732E+00 ( -12.677eV)
-0.4832363E+00 ( -13.150eV)
-0.5233083E+00 ( -14.240eV)
-0.5429127E+00 ( -14.774eV)
-0.5634946E+00 ( -15.334eV)
-0.5924446E+00 ( -16.121eV)
-0.6545017E+00 ( -17.810eV)
-0.7402582E+00 ( -20.144eV)
-0.8231836E+00 ( -22.400eV)
-0.8669055E+00 ( -23.590eV)
-0.9200949E+00 ( -25.037eV)
-0.9837467E+00 ( -26.769eV)
-0.9976469E+00 ( -27.148eV)
Total PSPW energy : -0.1023368931E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0185, 0.0126, -0.0219 )
spin down ( -0.0185, 0.0126, -0.0219 )
total ( -0.0185, 0.0126, -0.0219 )
ionic ( -0.0560, 0.0064, 0.0057 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -2.1722, -0.3581, 1.5997 ) au
|mu| = 2.7214 au, 6.9167 Debye
Translation force removed: ( -0.00017 0.00013 -0.00018)
============= Ion Gradients =================
Ion Forces:
1 C ( 0.000272 -0.000377 0.000560 )
2 C ( -0.000079 -0.000212 0.000059 )
3 C ( 0.001591 -0.000913 0.000686 )
4 O ( -0.002205 0.000697 0.000035 )
5 N ( 0.000534 -0.000239 -0.000997 )
6 C ( 0.000902 -0.000008 -0.000010 )
7 C ( -0.000226 -0.000792 0.000523 )
8 O ( 0.000499 0.000446 0.000010 )
9 O ( -0.000215 0.000629 -0.000619 )
10 N ( -0.000790 0.000461 -0.000422 )
11 H ( 0.000193 -0.000169 0.000447 )
12 H ( -0.000157 0.000020 0.000296 )
13 H ( 0.000507 -0.000298 0.000066 )
14 H ( 0.000100 -0.000247 0.000411 )
15 H ( 0.000418 0.000043 0.000396 )
16 H ( 0.000113 -0.000562 0.000299 )
17 H ( 0.000154 -0.000271 0.000187 )
18 H ( 0.000254 -0.000070 0.000850 )
19 H ( 0.000690 -0.000079 -0.000151 )
20 H ( 0.000123 -0.000270 0.000813 )
C.O.M. ( -0.000000 0.000000 -0.000000 )
===============================================
|F| = 0.436579E-02
|F|/nion = 0.218289E-03
max|Fatom|= 0.231272E-02 ( 0.119eV/Angstrom)
output psi filename:/home/bylaska/SNWC/tntjob_70298/pspw-pbe-C5H10N2O3-70298.movecs
== Timing ==
cputime in seconds
prologue : 0.210161E+02
main loop : 0.423764E+02
epilogue : 0.420178E+01
total : 0.675942E+02
cputime/step: 0.596851E+00 ( 71 evalulations, 31 linesearches)
Time spent doing total step percent
total time : 0.676293E+02 0.952526E+00 100.0 %
i/o time : 0.507123E+01 0.714258E-01 7.5 %
FFTs : 0.897845E+01 0.126457E+00 13.3 %
dot products : 0.253725E+01 0.357359E-01 3.8 %
geodesic : 0.488302E+01 0.687750E-01 7.2 %
fmf_dgemm : 0.422235E+01 0.594697E-01 6.2 %
m_diagonalize : 0.242665E-01 0.341781E-03 0.0 %
exchange correlation : 0.439000E+01 0.618310E-01 6.5 %
local pseudopotentials : 0.721551E+00 0.101627E-01 1.1 %
non-local pseudopotentials : 0.670825E+01 0.944824E-01 9.9 %
structure factors : 0.151470E+00 0.213339E-02 0.2 %
phase factors : 0.136136E-03 0.191741E-05 0.0 %
masking and packing : 0.352248E+01 0.496124E-01 5.2 %
queue fft : 0.139945E+02 0.197106E+00 20.7 %
queue fft (serial) : 0.554090E+01 0.780409E-01 8.2 %
queue fft (message passing): 0.808796E+01 0.113915E+00 12.0 %
non-local psp FFM : 0.187584E+01 0.264203E-01 2.8 %
non-local psp FMF : 0.448279E+01 0.631379E-01 6.6 %
non-local psp FFM A : 0.878703E-01 0.123761E-02 0.1 %
non-local psp FFM B : 0.160312E+01 0.225792E-01 2.4 %
>>> JOB COMPLETED AT Sat Apr 8 07:34:15 2017 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 11 -102.33689314 -5.5D-05 0.00250 0.00035 0.01720 0.05602 1966.6
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.53275 -0.00057
2 Stretch 1 6 1.53213 -0.00030
3 Stretch 1 11 1.08261 -0.00015
4 Stretch 1 12 1.08458 -0.00010
5 Stretch 2 3 1.50774 0.00018
6 Stretch 2 13 1.08209 -0.00025
7 Stretch 2 14 1.08263 -0.00002
8 Stretch 3 4 1.23261 0.00250
9 Stretch 3 5 1.34877 0.00080
10 Stretch 5 15 0.99488 0.00012
11 Stretch 5 16 0.99751 -0.00035
12 Stretch 6 7 1.53882 0.00037
13 Stretch 6 10 1.45136 -0.00016
14 Stretch 6 17 1.08338 -0.00010
15 Stretch 7 8 1.20368 -0.00051
16 Stretch 7 9 1.34275 0.00066
17 Stretch 9 18 0.98028 -0.00058
18 Stretch 10 19 1.00677 -0.00023
19 Stretch 10 20 1.00470 -0.00007
20 Bend 1 2 3 112.56641 -0.00078
21 Bend 1 2 13 110.22743 0.00015
22 Bend 1 2 14 108.64443 0.00021
23 Bend 1 6 7 110.18222 -0.00013
24 Bend 1 6 10 108.23057 0.00004
25 Bend 1 6 17 108.92506 0.00015
26 Bend 2 1 6 116.81575 -0.00057
27 Bend 2 1 11 110.08754 0.00007
28 Bend 2 1 12 107.84662 0.00029
29 Bend 2 3 4 122.15208 -0.00007
30 Bend 2 3 5 116.74704 -0.00001
31 Bend 3 2 13 107.25492 0.00029
32 Bend 3 2 14 110.93382 0.00033
33 Bend 3 5 15 122.00508 0.00002
34 Bend 3 5 16 118.85689 -0.00007
35 Bend 4 3 5 121.07491 0.00007
36 Bend 6 1 11 106.79026 0.00023
37 Bend 6 1 12 108.03459 0.00008
38 Bend 6 7 8 122.34738 0.00000
39 Bend 6 7 9 116.26348 0.00018
40 Bend 6 10 19 108.85956 -0.00002
41 Bend 6 10 20 109.84963 0.00007
42 Bend 7 6 10 113.34788 0.00011
43 Bend 7 6 17 108.37443 -0.00002
44 Bend 7 9 18 110.67415 0.00026
45 Bend 8 7 9 121.38316 -0.00019
46 Bend 10 6 17 107.67531 -0.00015
47 Bend 11 1 12 106.83561 -0.00007
48 Bend 13 2 14 107.07035 -0.00018
49 Bend 15 5 16 119.09667 0.00005
50 Bend 19 10 20 105.50951 0.00000
51 Torsion 1 2 3 4 -73.76856 0.00016
52 Torsion 1 2 3 5 104.39552 0.00001
53 Torsion 1 6 7 8 96.18315 -0.00006
54 Torsion 1 6 7 9 -82.93719 -0.00006
55 Torsion 1 6 10 19 -68.56632 0.00028
56 Torsion 1 6 10 20 176.36334 0.00025
57 Torsion 2 1 6 7 59.40605 0.00010
58 Torsion 2 1 6 10 -176.14842 0.00018
59 Torsion 2 1 6 17 -59.34911 0.00011
60 Torsion 2 3 5 15 4.17664 0.00025
61 Torsion 2 3 5 16 -178.18454 0.00014
62 Torsion 3 2 1 6 54.56937 -0.00005
63 Torsion 3 2 1 11 -67.40209 0.00000
64 Torsion 3 2 1 12 176.38436 -0.00011
65 Torsion 4 3 2 13 47.63998 0.00006
66 Torsion 4 3 2 14 164.25029 0.00019
67 Torsion 4 3 5 15 -177.63815 0.00010
68 Torsion 4 3 5 16 0.00067 -0.00001
69 Torsion 5 3 2 13 -134.19594 -0.00009
70 Torsion 5 3 2 14 -17.58563 0.00005
71 Torsion 6 1 2 13 -65.13049 -0.00001
72 Torsion 6 1 2 14 177.83746 -0.00001
73 Torsion 6 7 9 18 2.41538 0.00020
74 Torsion 7 6 1 11 -176.91785 -0.00001
75 Torsion 7 6 1 12 -62.31065 0.00005
76 Torsion 7 6 10 19 53.96860 0.00022
77 Torsion 7 6 10 20 -61.10174 0.00018
78 Torsion 8 7 6 10 -25.26327 -0.00009
79 Torsion 8 7 6 17 -144.72537 0.00004
80 Torsion 8 7 9 18 -176.71411 0.00020
81 Torsion 9 7 6 10 155.61639 -0.00010
82 Torsion 9 7 6 17 36.15429 0.00003
83 Torsion 10 6 1 11 -52.47231 0.00007
84 Torsion 10 6 1 12 62.13488 0.00013
85 Torsion 11 1 2 13 172.89805 0.00005
86 Torsion 11 1 2 14 55.86600 0.00005
87 Torsion 11 1 6 17 64.32700 -0.00000
88 Torsion 12 1 2 13 56.68450 -0.00006
89 Torsion 12 1 2 14 -60.34755 -0.00006
90 Torsion 12 1 6 17 178.93419 0.00006
91 Torsion 17 6 10 19 173.83016 0.00016
92 Torsion 17 6 10 20 58.75982 0.00013
****************************************************
* *
* 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 Apr 8 07:34:15 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/SNWC/tntjob_70298/pspw-pbe-C5H10N2O3-70298.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
3: 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
aperiodic cutoff radius : 1.000
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
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 5 O : 3 N : 2 H : 10
number of electrons: spin up= 29 ( 29 per task) down= 29 ( 29 per task) (Fourier space)
number of orbitals : spin up= 29 ( 29 per task) down= 29 ( 29 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Sat Apr 8 07:34:36 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1023367765E+03 -0.64527E-04 0.24990E-02
20 -0.1023369284E+03 -0.26717E-05 0.74145E-05
30 -0.1023369364E+03 -0.20280E-06 0.25419E-06
40 -0.1023369369E+03 -0.83851E-07 0.10638E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Apr 8 07:35:22 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 29.00000 down= 29.00000 (real space)
total energy : -0.1023369369E+03 ( -0.51168E+01/ion)
total orbital energy: -0.2908110884E+02 ( -0.10028E+01/electron)
hartree energy : 0.3951017384E+03 ( 0.13624E+02/electron)
exc-corr energy : -0.2804322939E+02 ( -0.96701E+00/electron)
ion-ion energy : 0.3134773634E+03 ( 0.15674E+02/ion)
kinetic (planewave) : 0.7360236341E+02 ( 0.25380E+01/electron)
V_local (planewave) : -0.8518738034E+03 ( -0.29375E+02/electron)
V_nl (planewave) : -0.4601369359E+01 ( -0.15867E+00/electron)
V_Coul (planewave) : 0.7902034768E+03 ( 0.27248E+02/electron)
V_xc. (planewave) : -0.3641177631E+02 ( -0.12556E+01/electron)
Virial Coefficient : -0.1395111074E+01
orbital energies:
-0.2075244E+00 ( -5.647eV)
-0.2260923E+00 ( -6.152eV)
-0.2500890E+00 ( -6.805eV)
-0.2671259E+00 ( -7.269eV)
-0.2747356E+00 ( -7.476eV)
-0.3148497E+00 ( -8.568eV)
-0.3266286E+00 ( -8.888eV)
-0.3393625E+00 ( -9.235eV)
-0.3482970E+00 ( -9.478eV)
-0.3685075E+00 ( -10.028eV)
-0.3757219E+00 ( -10.224eV)
-0.3916652E+00 ( -10.658eV)
-0.3982942E+00 ( -10.838eV)
-0.4146135E+00 ( -11.282eV)
-0.4232453E+00 ( -11.517eV)
-0.4548844E+00 ( -12.378eV)
-0.4657282E+00 ( -12.673eV)
-0.4832062E+00 ( -13.149eV)
-0.5232725E+00 ( -14.239eV)
-0.5433434E+00 ( -14.785eV)
-0.5634745E+00 ( -15.333eV)
-0.5925403E+00 ( -16.124eV)
-0.6545469E+00 ( -17.811eV)
-0.7400922E+00 ( -20.139eV)
-0.8229587E+00 ( -22.394eV)
-0.8669834E+00 ( -23.592eV)
-0.9202934E+00 ( -25.043eV)
-0.9844455E+00 ( -26.788eV)
-0.9980320E+00 ( -27.158eV)
Total PSPW energy : -0.1023369369E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0201, 0.0127, -0.0214 )
spin down ( -0.0201, 0.0127, -0.0214 )
total ( -0.0201, 0.0127, -0.0214 )
ionic ( -0.0574, 0.0063, 0.0062 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -2.1664, -0.3698, 1.5994 ) au
|mu| = 2.7181 au, 6.9083 Debye
output psi filename:/home/bylaska/SNWC/tntjob_70298/pspw-pbe-C5H10N2O3-70298.movecs
== Timing ==
cputime in seconds
prologue : 0.210229E+02
main loop : 0.457990E+02
epilogue : 0.336590E+01
total : 0.701878E+02
cputime/step: 0.587167E+00 ( 78 evalulations, 34 linesearches)
Time spent doing total step percent
total time : 0.702233E+02 0.900298E+00 100.0 %
i/o time : 0.424251E+01 0.543912E-01 6.0 %
FFTs : 0.986355E+01 0.126456E+00 14.0 %
dot products : 0.260574E+01 0.334069E-01 3.7 %
geodesic : 0.537752E+01 0.689425E-01 7.7 %
fmf_dgemm : 0.464658E+01 0.595715E-01 6.6 %
m_diagonalize : 0.273726E-01 0.350931E-03 0.0 %
exchange correlation : 0.482623E+01 0.618747E-01 6.9 %
local pseudopotentials : 0.295490E+00 0.378833E-02 0.4 %
non-local pseudopotentials : 0.721304E+01 0.924749E-01 10.3 %
structure factors : 0.162034E+00 0.207736E-02 0.2 %
phase factors : 0.142812E-03 0.183092E-05 0.0 %
masking and packing : 0.382266E+01 0.490085E-01 5.4 %
queue fft : 0.153734E+02 0.197095E+00 21.9 %
queue fft (serial) : 0.609582E+01 0.781515E-01 8.7 %
queue fft (message passing): 0.887695E+01 0.113807E+00 12.6 %
non-local psp FFM : 0.205844E+01 0.263903E-01 2.9 %
non-local psp FMF : 0.492039E+01 0.630819E-01 7.0 %
non-local psp FFM A : 0.962485E-01 0.123396E-02 0.1 %
non-local psp FFM B : 0.176121E+01 0.225796E-01 2.5 %
>>> JOB COMPLETED AT Sat Apr 8 07:35:25 2017 <<<
Line search:
step= 1.00 grad=-6.2D-05 hess= 1.9D-05 energy= -102.336937 mode=downhill
new step= 1.67 predicted energy= -102.336945
--------
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 -0.88943625 1.03134688 0.07489575
2 C 6.0000 -1.58598650 -0.31963265 -0.12989041
3 C 6.0000 -1.18868021 -1.35285180 0.89315691
4 O 8.0000 -0.08830964 -1.90239992 0.87354453
5 N 7.0000 -2.08583506 -1.62627563 1.86160360
6 C 6.0000 0.64312043 1.01842964 0.13980221
7 C 6.0000 1.22399351 0.43884959 -1.16077736
8 O 8.0000 1.59513772 1.14074339 -2.06677499
9 O 8.0000 1.27569358 -0.89865957 -1.24026969
10 N 7.0000 1.10139183 2.36858478 0.41893520
11 H 1.0000 -1.23646766 1.49481727 0.98938421
12 H 1.0000 -1.18519925 1.68228760 -0.74012338
13 H 1.0000 -1.32963413 -0.72226798 -1.10090889
14 H 1.0000 -2.65699086 -0.16285125 -0.12161626
15 H 1.0000 -2.98817793 -1.20663538 1.87806915
16 H 1.0000 -1.84895253 -2.29355255 2.56504517
17 H 1.0000 0.95136696 0.38804964 0.96496514
18 H 1.0000 0.88727630 -1.31068299 -0.43922166
19 H 1.0000 0.92820340 2.93902737 -0.39406526
20 H 1.0000 2.10086347 2.36844281 0.52912656
Atomic Mass
-----------
C 12.000000
O 15.994910
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 569.9699987343
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-3.3836973353 -0.0243402080 -0.8890258246
****************************************************
* *
* 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 Apr 8 07:35:25 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/SNWC/tntjob_70298/pspw-pbe-C5H10N2O3-70298.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
3: 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
aperiodic cutoff radius : 1.000
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
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 5 O : 3 N : 2 H : 10
number of electrons: spin up= 29 ( 29 per task) down= 29 ( 29 per task) (Fourier space)
number of orbitals : spin up= 29 ( 29 per task) down= 29 ( 29 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Sat Apr 8 07:35:47 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1023368713E+03 -0.29119E-04 0.11269E-02
20 -0.1023369399E+03 -0.12259E-05 0.33571E-05
30 -0.1023369437E+03 -0.10114E-06 0.13301E-06
40 -0.1023369438E+03 -0.81173E-07 0.48093E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Apr 8 07:36:29 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 29.00000 down= 29.00000 (real space)
total energy : -0.1023369438E+03 ( -0.51168E+01/ion)
total orbital energy: -0.2908433930E+02 ( -0.10029E+01/electron)
hartree energy : 0.3950649842E+03 ( 0.13623E+02/electron)
exc-corr energy : -0.2804343778E+02 ( -0.96702E+00/electron)
ion-ion energy : 0.3134437542E+03 ( 0.15672E+02/ion)
kinetic (planewave) : 0.7360310200E+02 ( 0.25380E+01/electron)
V_local (planewave) : -0.8518042272E+03 ( -0.29373E+02/electron)
V_nl (planewave) : -0.4601119239E+01 ( -0.15866E+00/electron)
V_Coul (planewave) : 0.7901299684E+03 ( 0.27246E+02/electron)
V_xc. (planewave) : -0.3641206334E+02 ( -0.12556E+01/electron)
Virial Coefficient : -0.1395150999E+01
orbital energies:
-0.2077490E+00 ( -5.653eV)
-0.2261264E+00 ( -6.153eV)
-0.2501804E+00 ( -6.808eV)
-0.2672873E+00 ( -7.273eV)
-0.2748118E+00 ( -7.478eV)
-0.3148922E+00 ( -8.569eV)
-0.3265128E+00 ( -8.885eV)
-0.3394206E+00 ( -9.236eV)
-0.3481502E+00 ( -9.474eV)
-0.3685906E+00 ( -10.030eV)
-0.3758343E+00 ( -10.227eV)
-0.3917752E+00 ( -10.661eV)
-0.3985932E+00 ( -10.846eV)
-0.4146328E+00 ( -11.283eV)
-0.4231269E+00 ( -11.514eV)
-0.4546656E+00 ( -12.372eV)
-0.4656336E+00 ( -12.671eV)
-0.4831884E+00 ( -13.148eV)
-0.5232466E+00 ( -14.238eV)
-0.5436357E+00 ( -14.793eV)
-0.5634627E+00 ( -15.333eV)
-0.5926059E+00 ( -16.126eV)
-0.6545793E+00 ( -17.812eV)
-0.7399848E+00 ( -20.136eV)
-0.8228078E+00 ( -22.390eV)
-0.8670353E+00 ( -23.593eV)
-0.9204260E+00 ( -25.046eV)
-0.9849173E+00 ( -26.801eV)
-0.9982969E+00 ( -27.165eV)
Total PSPW energy : -0.1023369438E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0211, 0.0127, -0.0210 )
spin down ( -0.0211, 0.0127, -0.0210 )
total ( -0.0211, 0.0127, -0.0210 )
ionic ( -0.0584, 0.0062, 0.0066 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -2.1624, -0.3777, 1.5992 ) au
|mu| = 2.7159 au, 6.9027 Debye
Translation force removed: ( -0.00006 0.00003 -0.00019)
============= Ion Gradients =================
Ion Forces:
1 C ( 0.000725 -0.000595 0.001123 )
2 C ( -0.000108 0.000252 -0.000487 )
3 C ( -0.000063 0.001268 0.000966 )
4 O ( 0.000896 -0.000730 0.000134 )
5 N ( -0.000804 -0.000423 -0.000250 )
6 C ( 0.000073 0.000319 0.000188 )
7 C ( -0.000590 0.000692 0.000571 )
8 O ( 0.000270 -0.000800 0.000474 )
9 O ( 0.000023 0.000141 -0.001133 )
10 N ( -0.000645 0.000442 -0.001724 )
11 H ( 0.000007 0.000045 0.000534 )
12 H ( -0.000343 0.000260 0.000251 )
13 H ( -0.000065 -0.000318 -0.000151 )
14 H ( -0.000059 0.000118 0.000216 )
15 H ( 0.000506 -0.000179 0.000291 )
16 H ( 0.000091 0.000052 0.000044 )
17 H ( 0.000294 -0.000242 0.000308 )
18 H ( 0.000057 -0.000000 0.000523 )
19 H ( 0.000285 -0.000163 0.000603 )
20 H ( -0.000361 -0.000208 0.001236 )
C.O.M. ( -0.000000 0.000000 -0.000000 )
===============================================
|F| = 0.426162E-02
|F|/nion = 0.213081E-03
max|Fatom|= 0.189278E-02 ( 0.097eV/Angstrom)
output psi filename:/home/bylaska/SNWC/tntjob_70298/pspw-pbe-C5H10N2O3-70298.movecs
== Timing ==
cputime in seconds
prologue : 0.210205E+02
main loop : 0.438371E+02
epilogue : 0.343489E+01
total : 0.682925E+02
cputime/step: 0.592393E+00 ( 74 evalulations, 31 linesearches)
Time spent doing total step percent
total time : 0.683289E+02 0.923364E+00 100.0 %
i/o time : 0.430798E+01 0.582159E-01 6.3 %
FFTs : 0.936351E+01 0.126534E+00 13.7 %
dot products : 0.262086E+01 0.354170E-01 3.8 %
geodesic : 0.493939E+01 0.667485E-01 7.2 %
fmf_dgemm : 0.426866E+01 0.576846E-01 6.2 %
m_diagonalize : 0.252027E-01 0.340578E-03 0.0 %
exchange correlation : 0.460053E+01 0.621694E-01 6.7 %
local pseudopotentials : 0.721231E+00 0.974636E-02 1.1 %
non-local pseudopotentials : 0.698267E+01 0.943604E-01 10.2 %
structure factors : 0.156956E+00 0.212102E-02 0.2 %
phase factors : 0.139235E-03 0.188156E-05 0.0 %
masking and packing : 0.362786E+01 0.490252E-01 5.3 %
queue fft : 0.145787E+02 0.197009E+00 21.3 %
queue fft (serial) : 0.577867E+01 0.780901E-01 8.5 %
queue fft (message passing): 0.841823E+01 0.113760E+00 12.3 %
non-local psp FFM : 0.194986E+01 0.263495E-01 2.9 %
non-local psp FMF : 0.467533E+01 0.631801E-01 6.8 %
non-local psp FFM A : 0.912010E-01 0.123245E-02 0.1 %
non-local psp FFM B : 0.166911E+01 0.225555E-01 2.4 %
>>> JOB COMPLETED AT Sat Apr 8 07:36:34 2017 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 12 -102.33694376 -5.1D-05 0.00108 0.00022 0.01562 0.05406 2105.6
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 1.53371 0.00030
2 Stretch 1 6 1.53398 0.00057
3 Stretch 1 11 1.08237 -0.00028
4 Stretch 1 12 1.08418 -0.00023
5 Stretch 2 3 1.50732 -0.00021
6 Stretch 2 13 1.08199 -0.00040
7 Stretch 2 14 1.08245 -0.00009
8 Stretch 3 4 1.23012 -0.00108
9 Stretch 3 5 1.34816 -0.00004
10 Stretch 5 15 0.99528 0.00045
11 Stretch 5 16 0.99810 0.00015
12 Stretch 6 7 1.53780 -0.00015
13 Stretch 6 10 1.45288 0.00030
14 Stretch 6 17 1.08318 -0.00031
15 Stretch 7 8 1.20467 0.00064
16 Stretch 7 9 1.34087 -0.00000
17 Stretch 9 18 0.98097 -0.00032
18 Stretch 10 19 1.00815 0.00044
19 Stretch 10 20 1.00553 0.00024
20 Bend 1 2 3 113.17022 0.00030
21 Bend 1 2 13 109.87774 -0.00016
22 Bend 1 2 14 108.70856 -0.00005
23 Bend 1 6 7 110.16753 -0.00010
24 Bend 1 6 10 108.38701 0.00023
25 Bend 1 6 17 108.75023 0.00005
26 Bend 2 1 6 116.87014 0.00009
27 Bend 2 1 11 110.14409 -0.00008
28 Bend 2 1 12 107.73385 0.00004
29 Bend 2 3 4 122.08572 -0.00020
30 Bend 2 3 5 116.81878 0.00019
31 Bend 3 2 13 106.95241 -0.00009
32 Bend 3 2 14 110.78679 -0.00007
33 Bend 3 5 15 121.98490 -0.00004
34 Bend 3 5 16 118.94238 0.00004
35 Bend 4 3 5 121.07241 0.00001
36 Bend 6 1 11 106.74900 -0.00002
37 Bend 6 1 12 108.02350 -0.00008
38 Bend 6 7 8 122.19737 -0.00020
39 Bend 6 7 9 116.14525 -0.00039
40 Bend 6 10 19 108.46377 -0.00018
41 Bend 6 10 20 109.53891 -0.00000
42 Bend 7 6 10 113.17773 -0.00009
43 Bend 7 6 17 108.50873 0.00004
44 Bend 7 9 18 110.81096 0.00011
45 Bend 8 7 9 121.64935 0.00059
46 Bend 10 6 17 107.74026 -0.00012
47 Bend 11 1 12 106.89281 0.00004
48 Bend 13 2 14 107.16826 0.00006
49 Bend 15 5 16 119.03803 0.00000
50 Bend 19 10 20 105.02297 -0.00010
51 Torsion 1 2 3 4 -73.62346 0.00008
52 Torsion 1 2 3 5 104.64551 -0.00008
53 Torsion 1 6 7 8 96.31468 -0.00005
54 Torsion 1 6 7 9 -82.66996 -0.00005
55 Torsion 1 6 10 19 -69.82635 0.00014
56 Torsion 1 6 10 20 176.06526 0.00035
57 Torsion 2 1 6 7 59.16568 0.00010
58 Torsion 2 1 6 10 -176.50584 0.00007
59 Torsion 2 1 6 17 -59.63836 0.00008
60 Torsion 2 3 5 15 3.25081 0.00015
61 Torsion 2 3 5 16 -178.91306 0.00005
62 Torsion 3 2 1 6 54.54812 -0.00009
63 Torsion 3 2 1 11 -67.45510 -0.00007
64 Torsion 3 2 1 12 176.29654 -0.00010
65 Torsion 4 3 2 13 47.51490 0.00000
66 Torsion 4 3 2 14 163.98841 -0.00002
67 Torsion 4 3 5 15 -178.46150 -0.00002
68 Torsion 4 3 5 16 -0.62537 -0.00011
69 Torsion 5 3 2 13 -134.21613 -0.00016
70 Torsion 5 3 2 14 -17.74262 -0.00018
71 Torsion 6 1 2 13 -64.92356 -0.00006
72 Torsion 6 1 2 14 178.08679 -0.00001
73 Torsion 6 7 9 18 2.29946 0.00010
74 Torsion 7 6 1 11 -177.07881 0.00004
75 Torsion 7 6 1 12 -62.43128 0.00004
76 Torsion 7 6 10 19 52.68918 0.00012
77 Torsion 7 6 10 20 -61.41920 0.00033
78 Torsion 8 7 6 10 -25.20490 -0.00021
79 Torsion 8 7 6 17 -144.73367 -0.00002
80 Torsion 8 7 9 18 -176.69120 0.00010
81 Torsion 9 7 6 10 155.81047 -0.00021
82 Torsion 9 7 6 17 36.28170 -0.00003
83 Torsion 10 6 1 11 -52.75034 0.00002
84 Torsion 10 6 1 12 61.89719 0.00002
85 Torsion 11 1 2 13 173.07321 -0.00004
86 Torsion 11 1 2 14 56.08356 0.00001
87 Torsion 11 1 6 17 64.11715 0.00002
88 Torsion 12 1 2 13 56.82486 -0.00007
89 Torsion 12 1 2 14 -60.16480 -0.00002
90 Torsion 12 1 6 17 178.76468 0.00002
91 Torsion 17 6 10 19 172.65808 0.00003
92 Torsion 17 6 10 20 58.54969 0.00024
****************************************************
* *
* 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 Apr 8 07:36:34 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/SNWC/tntjob_70298/pspw-pbe-C5H10N2O3-70298.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
3: 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
aperiodic cutoff radius : 1.000
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
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 5 O : 3 N : 2 H : 10
number of electrons: spin up= 29 ( 29 per task) down= 29 ( 29 per task) (Fourier space)
number of orbitals : spin up= 29 ( 29 per task) down= 29 ( 29 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Sat Apr 8 07:36:55 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1023368433E+03 -0.50177E-04 0.24782E-02
20 -0.1023369700E+03 -0.24102E-05 0.55220E-05
30 -0.1023369774E+03 -0.18634E-06 0.32500E-06
40 -0.1023369777E+03 -0.93995E-07 0.50198E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Apr 8 07:37:39 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 29.00000 down= 29.00000 (real space)
total energy : -0.1023369777E+03 ( -0.51168E+01/ion)
total orbital energy: -0.2908356318E+02 ( -0.10029E+01/electron)
hartree energy : 0.3950607287E+03 ( 0.13623E+02/electron)
exc-corr energy : -0.2804365223E+02 ( -0.96702E+00/electron)
ion-ion energy : 0.3134386018E+03 ( 0.15672E+02/ion)
kinetic (planewave) : 0.7360415510E+02 ( 0.25381E+01/electron)
V_local (planewave) : -0.8517958007E+03 ( -0.29372E+02/electron)
V_nl (planewave) : -0.4601010361E+01 ( -0.15866E+00/electron)
V_Coul (planewave) : 0.7901214574E+03 ( 0.27246E+02/electron)
V_xc. (planewave) : -0.3641236463E+02 ( -0.12556E+01/electron)
Virial Coefficient : -0.1395134801E+01
orbital energies:
-0.2077666E+00 ( -5.654eV)
-0.2260944E+00 ( -6.152eV)
-0.2501368E+00 ( -6.807eV)
-0.2671745E+00 ( -7.270eV)
-0.2748128E+00 ( -7.478eV)
-0.3149652E+00 ( -8.571eV)
-0.3263499E+00 ( -8.881eV)
-0.3393287E+00 ( -9.234eV)
-0.3480479E+00 ( -9.471eV)
-0.3685869E+00 ( -10.030eV)
-0.3758149E+00 ( -10.227eV)
-0.3917675E+00 ( -10.661eV)
-0.3987460E+00 ( -10.851eV)
-0.4145924E+00 ( -11.282eV)
-0.4232274E+00 ( -11.517eV)
-0.4545990E+00 ( -12.370eV)
-0.4655315E+00 ( -12.668eV)
-0.4833394E+00 ( -13.152eV)
-0.5232034E+00 ( -14.237eV)
-0.5435564E+00 ( -14.791eV)
-0.5634264E+00 ( -15.332eV)
-0.5925824E+00 ( -16.125eV)
-0.6546152E+00 ( -17.813eV)
-0.7399208E+00 ( -20.134eV)
-0.8229136E+00 ( -22.393eV)
-0.8670975E+00 ( -23.595eV)
-0.9202488E+00 ( -25.041eV)
-0.9849114E+00 ( -26.801eV)
-0.9984241E+00 ( -27.169eV)
Total PSPW energy : -0.1023369777E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0222, 0.0127, -0.0213 )
spin down ( -0.0222, 0.0127, -0.0213 )
total ( -0.0222, 0.0127, -0.0213 )
ionic ( -0.0594, 0.0062, 0.0063 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -2.1559, -0.3807, 1.6032 ) au
|mu| = 2.7135 au, 6.8966 Debye
output psi filename:/home/bylaska/SNWC/tntjob_70298/pspw-pbe-C5H10N2O3-70298.movecs
== Timing ==
cputime in seconds
prologue : 0.210187E+02
main loop : 0.446357E+02
epilogue : 0.310977E+01
total : 0.687642E+02
cputime/step: 0.587312E+00 ( 76 evalulations, 33 linesearches)
Time spent doing total step percent
total time : 0.688004E+02 0.905268E+00 100.0 %
i/o time : 0.398368E+01 0.524168E-01 5.8 %
FFTs : 0.961558E+01 0.126521E+00 14.0 %
dot products : 0.252964E+01 0.332848E-01 3.7 %
geodesic : 0.521614E+01 0.686335E-01 7.6 %
fmf_dgemm : 0.450750E+01 0.593092E-01 6.6 %
m_diagonalize : 0.266054E-01 0.350070E-03 0.0 %
exchange correlation : 0.470970E+01 0.619697E-01 6.8 %
local pseudopotentials : 0.295372E+00 0.388648E-02 0.4 %
non-local pseudopotentials : 0.702043E+01 0.923741E-01 10.2 %
structure factors : 0.157071E+00 0.206673E-02 0.2 %
phase factors : 0.137091E-03 0.180382E-05 0.0 %
masking and packing : 0.372999E+01 0.490788E-01 5.4 %
queue fft : 0.150091E+02 0.197488E+00 21.8 %
queue fft (serial) : 0.595250E+01 0.783224E-01 8.7 %
queue fft (message passing): 0.865747E+01 0.113914E+00 12.6 %
non-local psp FFM : 0.199978E+01 0.263129E-01 2.9 %
non-local psp FMF : 0.479551E+01 0.630988E-01 7.0 %
non-local psp FFM A : 0.931396E-01 0.122552E-02 0.1 %
non-local psp FFM B : 0.171573E+01 0.225754E-01 2.5 %
>>> JOB COMPLETED AT Sat Apr 8 07:37:43 2017 <<<
Line search:
step= 1.00 grad=-4.1D-05 hess= 7.2D-06 energy= -102.336978 mode=downhill
new step= 2.85 predicted energy= -102.337002
--------
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 -0.88662173 1.03817221 0.08192279
2 C 6.0000 -1.58092879 -0.31411897 -0.12116281
3 C 6.0000 -1.18464661 -1.35083426 0.89964468
4 O 8.0000 -0.08213727 -1.89680315 0.88875157
5 N 7.0000 -2.09490620 -1.64180315 1.84987468
6 C 6.0000 0.64624954 1.02543342 0.13827303
7 C 6.0000 1.21679549 0.43652169 -1.16177532
8 O 8.0000 1.57295393 1.12902786 -2.08081899
9 O 8.0000 1.27478037 -0.89942045 -1.23561238
10 N 7.0000 1.10383645 2.37748804 0.40420548
11 H 1.0000 -1.22906814 1.50442405 0.99776818
12 H 1.0000 -1.19084961 1.68612717 -0.73305293
13 H 1.0000 -1.32356080 -0.71697363 -1.09341488
14 H 1.0000 -2.65238681 -0.15937384 -0.10966748
15 H 1.0000 -2.99546857 -1.22144500 1.86392601
16 H 1.0000 -1.86603405 -2.31730176 2.54821308
17 H 1.0000 0.95054399 0.39623716 0.96703781
18 H 1.0000 0.89426045 -1.31048506 -0.42799866
19 H 1.0000 0.95079064 2.93571270 -0.42032872
20 H 1.0000 2.09977489 2.37418420 0.53909537
Atomic Mass
-----------
C 12.000000
O 15.994910
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 569.9614637618
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-3.6086633832 -0.0106226260 -0.9257488416
****************************************************
* *
* 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 Apr 8 07:37:43 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/SNWC/tntjob_70298/pspw-pbe-C5H10N2O3-70298.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
3: 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
aperiodic cutoff radius : 1.000
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
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 5 O : 3 N : 2 H : 10
number of electrons: spin up= 29 ( 29 per task) down= 29 ( 29 per task) (Fourier space)
number of orbitals : spin up= 29 ( 29 per task) down= 29 ( 29 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Sat Apr 8 07:38:04 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1023365438E+03 -0.17123E-03 0.84577E-02
20 -0.1023369752E+03 -0.80920E-05 0.18732E-04
30 -0.1023369997E+03 -0.61031E-06 0.10516E-05
40 -0.1023370018E+03 -0.81346E-07 0.78495E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Apr 8 07:38:57 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 29.00000 down= 29.00000 (real space)
total energy : -0.1023370018E+03 ( -0.51169E+01/ion)
total orbital energy: -0.2908222501E+02 ( -0.10028E+01/electron)
hartree energy : 0.3950542629E+03 ( 0.13623E+02/electron)
exc-corr energy : -0.2804404716E+02 ( -0.96704E+00/electron)
ion-ion energy : 0.3134306144E+03 ( 0.15672E+02/ion)
kinetic (planewave) : 0.7360608900E+02 ( 0.25381E+01/electron)
V_local (planewave) : -0.8517831804E+03 ( -0.29372E+02/electron)
V_nl (planewave) : -0.4600740572E+01 ( -0.15865E+00/electron)
V_Coul (planewave) : 0.7901085257E+03 ( 0.27245E+02/electron)
V_xc. (planewave) : -0.3641291882E+02 ( -0.12556E+01/electron)
Virial Coefficient : -0.1395106239E+01
orbital energies:
-0.2077995E+00 ( -5.655eV)
-0.2260343E+00 ( -6.151eV)
-0.2500486E+00 ( -6.804eV)
-0.2669650E+00 ( -7.265eV)
-0.2748101E+00 ( -7.478eV)
-0.3151054E+00 ( -8.575eV)
-0.3260578E+00 ( -8.873eV)
-0.3391567E+00 ( -9.229eV)
-0.3478572E+00 ( -9.466eV)
-0.3685873E+00 ( -10.030eV)
-0.3757804E+00 ( -10.226eV)
-0.3917544E+00 ( -10.660eV)
-0.3990175E+00 ( -10.858eV)
-0.4145117E+00 ( -11.280eV)
-0.4234261E+00 ( -11.522eV)
-0.4544790E+00 ( -12.367eV)
-0.4653382E+00 ( -12.663eV)
-0.4836276E+00 ( -13.160eV)
-0.5231285E+00 ( -14.235eV)
-0.5434104E+00 ( -14.787eV)
-0.5633655E+00 ( -15.330eV)
-0.5925460E+00 ( -16.124eV)
-0.6546871E+00 ( -17.815eV)
-0.7398072E+00 ( -20.131eV)
-0.8231144E+00 ( -22.398eV)
-0.8672143E+00 ( -23.598eV)
-0.9199233E+00 ( -25.033eV)
-0.9848946E+00 ( -26.801eV)
-0.9986643E+00 ( -27.175eV)
Total PSPW energy : -0.1023370018E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0243, 0.0127, -0.0218 )
spin down ( -0.0243, 0.0127, -0.0218 )
total ( -0.0243, 0.0127, -0.0218 )
ionic ( -0.0613, 0.0061, 0.0060 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -2.1438, -0.3855, 1.6107 ) au
|mu| = 2.7090 au, 6.8852 Debye
Translation force removed: ( -0.00013 -0.00012 0.00002)
============= Ion Gradients =================
Ion Forces:
1 C ( 0.000035 -0.000331 0.000353 )
2 C ( 0.000355 0.000140 -0.000563 )
3 C ( -0.000365 0.000884 0.000134 )
4 O ( 0.000999 -0.000075 -0.000454 )
5 N ( 0.000042 -0.000768 0.000565 )
6 C ( -0.001022 -0.000191 0.000213 )
7 C ( -0.000226 0.000938 -0.000879 )
8 O ( 0.000258 0.001059 0.000490 )
9 O ( -0.000769 -0.001734 0.000989 )
10 N ( 0.000183 -0.000055 -0.001064 )
11 H ( 0.000185 -0.000320 -0.000071 )
12 H ( 0.000213 0.000493 0.000313 )
13 H ( -0.000415 0.000225 0.000258 )
14 H ( 0.000183 0.000228 -0.000355 )
15 H ( -0.000440 0.000455 -0.000053 )
16 H ( 0.000304 0.000311 -0.000169 )
17 H ( 0.001036 0.000765 -0.000309 )
18 H ( 0.000570 0.000610 -0.000684 )
19 H ( 0.000195 0.000112 -0.000104 )
20 H ( 0.000027 0.000237 0.000923 )
C.O.M. ( -0.000000 -0.000000 0.000000 )
===============================================
|F| = 0.439195E-02
|F|/nion = 0.219597E-03
max|Fatom|= 0.213879E-02 ( 0.110eV/Angstrom)
output psi filename:/home/bylaska/SNWC/tntjob_70298/pspw-pbe-C5H10N2O3-70298.movecs
== Timing ==
cputime in seconds
prologue : 0.210201E+02
main loop : 0.535347E+02
epilogue : 0.329842E+01
total : 0.778532E+02
cputime/step: 0.594830E+00 ( 90 evalulations, 39 linesearches)
Time spent doing total step percent
total time : 0.778893E+02 0.865437E+00 100.0 %
i/o time : 0.417457E+01 0.463841E-01 5.4 %
FFTs : 0.113575E+02 0.126194E+00 14.6 %
dot products : 0.314941E+01 0.349934E-01 4.0 %
geodesic : 0.620565E+01 0.689516E-01 8.0 %
fmf_dgemm : 0.535381E+01 0.594868E-01 6.9 %
m_diagonalize : 0.311007E-01 0.345564E-03 0.0 %
exchange correlation : 0.557163E+01 0.619070E-01 7.2 %
local pseudopotentials : 0.721888E+00 0.802098E-02 0.9 %
non-local pseudopotentials : 0.844691E+01 0.938545E-01 10.8 %
structure factors : 0.190819E+00 0.212022E-02 0.2 %
phase factors : 0.137806E-03 0.153118E-05 0.0 %
masking and packing : 0.430151E+01 0.477945E-01 5.5 %
queue fft : 0.179787E+02 0.199763E+00 23.1 %
queue fft (serial) : 0.702623E+01 0.780692E-01 9.0 %
queue fft (message passing): 0.104863E+02 0.116515E+00 13.5 %
non-local psp FFM : 0.237020E+01 0.263355E-01 3.0 %
non-local psp FMF : 0.566823E+01 0.629804E-01 7.3 %
non-local psp FFM A : 0.113669E+00 0.126299E-02 0.1 %
non-local psp FFM B : 0.203625E+01 0.226249E-01 2.6 %
>>> JOB COMPLETED AT Sat Apr 8 07:39:01 2017 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 13 -102.33700178 -5.8D-05 0.00146 0.00028 0.01913 0.04976 2252.7
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 1.53362 0.00030
2 Stretch 1 6 1.53396 0.00019
3 Stretch 1 11 1.08325 0.00032
4 Stretch 1 12 1.08471 0.00006
5 Stretch 2 3 1.50793 0.00005
6 Stretch 2 13 1.08342 0.00037
7 Stretch 2 14 1.08264 0.00012
8 Stretch 3 4 1.23034 -0.00090
9 Stretch 3 5 1.34765 -0.00068
10 Stretch 5 15 0.99394 -0.00067
11 Stretch 5 16 0.99818 0.00020
12 Stretch 6 7 1.53703 0.00032
13 Stretch 6 10 1.45195 0.00014
14 Stretch 6 17 1.08413 0.00030
15 Stretch 7 8 1.20460 -0.00014
16 Stretch 7 9 1.33924 -0.00146
17 Stretch 9 18 0.98286 0.00085
18 Stretch 10 19 1.00742 -0.00006
19 Stretch 10 20 1.00504 -0.00008
20 Bend 1 2 3 113.42816 0.00053
21 Bend 1 2 13 109.82570 -0.00024
22 Bend 1 2 14 108.69980 -0.00008
23 Bend 1 6 7 110.06264 0.00005
24 Bend 1 6 10 108.29593 -0.00005
25 Bend 1 6 17 108.26329 -0.00019
26 Bend 2 1 6 116.74011 -0.00014
27 Bend 2 1 11 110.38742 0.00009
28 Bend 2 1 12 107.47305 -0.00007
29 Bend 2 3 4 122.31583 0.00036
30 Bend 2 3 5 116.63184 -0.00022
31 Bend 3 2 13 106.82368 -0.00013
32 Bend 3 2 14 110.55857 -0.00027
33 Bend 3 5 15 122.04884 0.00002
34 Bend 3 5 16 118.98215 0.00007
35 Bend 4 3 5 121.04405 -0.00014
36 Bend 6 1 11 106.76341 0.00002
37 Bend 6 1 12 108.23002 0.00013
38 Bend 6 7 8 122.33023 0.00037
39 Bend 6 7 9 116.41765 0.00032
40 Bend 6 10 19 108.55451 0.00003
41 Bend 6 10 20 109.50087 -0.00026
42 Bend 7 6 10 113.24846 0.00000
43 Bend 7 6 17 108.66477 0.00004
44 Bend 7 9 18 110.80197 0.00008
45 Bend 8 7 9 121.23880 -0.00069
46 Bend 10 6 17 108.17796 0.00014
47 Bend 11 1 12 106.82471 -0.00002
48 Bend 13 2 14 107.32398 0.00018
49 Bend 15 5 16 118.95119 -0.00009
50 Bend 19 10 20 105.20145 -0.00006
51 Torsion 1 2 3 4 -73.07253 0.00004
52 Torsion 1 2 3 5 105.89025 0.00004
53 Torsion 1 6 7 8 95.72637 -0.00006
54 Torsion 1 6 7 9 -82.96017 0.00002
55 Torsion 1 6 10 19 -71.44852 0.00001
56 Torsion 1 6 10 20 174.20277 0.00020
57 Torsion 2 1 6 7 58.67230 0.00002
58 Torsion 2 1 6 10 -177.04025 0.00003
59 Torsion 2 1 6 17 -59.96738 0.00006
60 Torsion 2 3 5 15 2.09351 0.00001
61 Torsion 2 3 5 16 -179.45897 -0.00008
62 Torsion 3 2 1 6 54.82231 0.00000
63 Torsion 3 2 1 11 -67.30392 0.00001
64 Torsion 3 2 1 12 176.54674 0.00002
65 Torsion 4 3 2 13 48.07098 -0.00003
66 Torsion 4 3 2 14 164.53606 -0.00003
67 Torsion 4 3 5 15 -178.92960 0.00002
68 Torsion 4 3 5 16 -0.48208 -0.00007
69 Torsion 5 3 2 13 -132.96624 -0.00002
70 Torsion 5 3 2 14 -16.50116 -0.00003
71 Torsion 6 1 2 13 -64.61896 -0.00001
72 Torsion 6 1 2 14 178.23839 -0.00004
73 Torsion 6 7 9 18 2.36887 0.00007
74 Torsion 7 6 1 11 -177.33007 0.00006
75 Torsion 7 6 1 12 -62.65470 0.00011
76 Torsion 7 6 10 19 50.91482 0.00004
77 Torsion 7 6 10 20 -63.43390 0.00023
78 Torsion 8 7 6 10 -25.64846 -0.00004
79 Torsion 8 7 6 17 -145.88068 -0.00024
80 Torsion 8 7 9 18 -176.33308 0.00014
81 Torsion 9 7 6 10 155.66500 0.00005
82 Torsion 9 7 6 17 35.43278 -0.00016
83 Torsion 10 6 1 11 -53.04261 0.00007
84 Torsion 10 6 1 12 61.63276 0.00012
85 Torsion 11 1 2 13 173.25482 -0.00001
86 Torsion 11 1 2 14 56.11216 -0.00003
87 Torsion 11 1 6 17 64.03025 0.00010
88 Torsion 12 1 2 13 57.10547 0.00001
89 Torsion 12 1 2 14 -60.03718 -0.00002
90 Torsion 12 1 6 17 178.70562 0.00015
91 Torsion 17 6 10 19 171.42373 0.00019
92 Torsion 17 6 10 20 57.07502 0.00038
****************************************************
* *
* 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 Apr 8 07:39:01 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/SNWC/tntjob_70298/pspw-pbe-C5H10N2O3-70298.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
3: 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
aperiodic cutoff radius : 1.000
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
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 5 O : 3 N : 2 H : 10
number of electrons: spin up= 29 ( 29 per task) down= 29 ( 29 per task) (Fourier space)
number of orbitals : spin up= 29 ( 29 per task) down= 29 ( 29 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Sat Apr 8 07:39:22 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1023369373E+03 -0.39595E-04 0.18956E-02
20 -0.1023370375E+03 -0.18822E-05 0.42472E-05
30 -0.1023370432E+03 -0.13607E-06 0.21221E-06
40 -0.1023370434E+03 -0.84153E-07 0.13514E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Apr 8 07:40:06 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 29.00000 down= 29.00000 (real space)
total energy : -0.1023370434E+03 ( -0.51169E+01/ion)
total orbital energy: -0.2907889519E+02 ( -0.10027E+01/electron)
hartree energy : 0.3950786219E+03 ( 0.13623E+02/electron)
exc-corr energy : -0.2804378862E+02 ( -0.96703E+00/electron)
ion-ion energy : 0.3134516759E+03 ( 0.15673E+02/ion)
kinetic (planewave) : 0.7360417169E+02 ( 0.25381E+01/electron)
V_local (planewave) : -0.8518273891E+03 ( -0.29373E+02/electron)
V_nl (planewave) : -0.4600335118E+01 ( -0.15863E+00/electron)
V_Coul (planewave) : 0.7901572438E+03 ( 0.27247E+02/electron)
V_xc. (planewave) : -0.3641258640E+02 ( -0.12556E+01/electron)
Virial Coefficient : -0.1395071292E+01
orbital energies:
-0.2077791E+00 ( -5.654eV)
-0.2260534E+00 ( -6.151eV)
-0.2498755E+00 ( -6.800eV)
-0.2671025E+00 ( -7.268eV)
-0.2747424E+00 ( -7.476eV)
-0.3153945E+00 ( -8.582eV)
-0.3260444E+00 ( -8.872eV)
-0.3389316E+00 ( -9.223eV)
-0.3478527E+00 ( -9.466eV)
-0.3684064E+00 ( -10.025eV)
-0.3756286E+00 ( -10.221eV)
-0.3917890E+00 ( -10.661eV)
-0.3990276E+00 ( -10.858eV)
-0.4142737E+00 ( -11.273eV)
-0.4234245E+00 ( -11.522eV)
-0.4544686E+00 ( -12.367eV)
-0.4651869E+00 ( -12.658eV)
-0.4838488E+00 ( -13.166eV)
-0.5230469E+00 ( -14.233eV)
-0.5432129E+00 ( -14.782eV)
-0.5632217E+00 ( -15.326eV)
-0.5924863E+00 ( -16.122eV)
-0.6547105E+00 ( -17.816eV)
-0.7397560E+00 ( -20.130eV)
-0.8230148E+00 ( -22.396eV)
-0.8670870E+00 ( -23.595eV)
-0.9202271E+00 ( -25.041eV)
-0.9843867E+00 ( -26.787eV)
-0.9984674E+00 ( -27.170eV)
Total PSPW energy : -0.1023370434E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0258, 0.0133, -0.0220 )
spin down ( -0.0258, 0.0133, -0.0220 )
total ( -0.0258, 0.0133, -0.0220 )
ionic ( -0.0627, 0.0066, 0.0058 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -2.1353, -0.3887, 1.6134 ) au
|mu| = 2.7044 au, 6.8735 Debye
output psi filename:/home/bylaska/SNWC/tntjob_70298/pspw-pbe-C5H10N2O3-70298.movecs
== Timing ==
cputime in seconds
prologue : 0.210261E+02
main loop : 0.437864E+02
epilogue : 0.327070E+01
total : 0.680833E+02
cputime/step: 0.583819E+00 ( 75 evalulations, 32 linesearches)
Time spent doing total step percent
total time : 0.681181E+02 0.908241E+00 100.0 %
i/o time : 0.415242E+01 0.553656E-01 6.1 %
FFTs : 0.949261E+01 0.126568E+00 13.9 %
dot products : 0.251527E+01 0.335369E-01 3.7 %
geodesic : 0.505040E+01 0.673386E-01 7.4 %
fmf_dgemm : 0.434232E+01 0.578976E-01 6.4 %
m_diagonalize : 0.257931E-01 0.343908E-03 0.0 %
exchange correlation : 0.465519E+01 0.620692E-01 6.8 %
local pseudopotentials : 0.310846E+00 0.414461E-02 0.5 %
non-local pseudopotentials : 0.691776E+01 0.922368E-01 10.2 %
structure factors : 0.156459E+00 0.208611E-02 0.2 %
phase factors : 0.145674E-03 0.194232E-05 0.0 %
masking and packing : 0.343450E+01 0.457933E-01 5.0 %
queue fft : 0.147428E+02 0.196570E+00 21.6 %
queue fft (serial) : 0.584098E+01 0.778797E-01 8.6 %
queue fft (message passing): 0.851204E+01 0.113494E+00 12.5 %
non-local psp FFM : 0.198061E+01 0.264081E-01 2.9 %
non-local psp FMF : 0.471178E+01 0.628237E-01 6.9 %
non-local psp FFM A : 0.950152E-01 0.126687E-02 0.1 %
non-local psp FFM B : 0.169814E+01 0.226419E-01 2.5 %
>>> JOB COMPLETED AT Sat Apr 8 07:40:09 2017 <<<
Line search:
step= 1.00 grad=-5.3D-05 hess= 1.2D-05 energy= -102.337043 mode=downhill
new step= 2.26 predicted energy= -102.337062
--------
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 -0.88362957 1.03887043 0.08772417
2 C 6.0000 -1.58009404 -0.31105550 -0.11831089
3 C 6.0000 -1.18379970 -1.34721055 0.90406482
4 O 8.0000 -0.07689026 -1.88953972 0.89638300
5 N 7.0000 -2.10240119 -1.65293432 1.84272284
6 C 6.0000 0.64840108 1.02788586 0.13700589
7 C 6.0000 1.21043583 0.43638637 -1.16286453
8 O 8.0000 1.55477126 1.13053806 -2.08452954
9 O 8.0000 1.27375426 -0.90203881 -1.23128249
10 N 7.0000 1.10427155 2.38292597 0.38981607
11 H 1.0000 -1.22196626 1.50335139 1.00526660
12 H 1.0000 -1.19254537 1.68782384 -0.72462764
13 H 1.0000 -1.32617155 -0.71684938 -1.08995590
14 H 1.0000 -2.65121751 -0.15560044 -0.10742571
15 H 1.0000 -3.00206794 -1.22846178 1.85962734
16 H 1.0000 -1.87649061 -2.33395179 2.53588862
17 H 1.0000 0.95709498 0.40385626 0.96728577
18 H 1.0000 0.90218891 -1.30590775 -0.41730919
19 H 1.0000 0.97395824 2.92508544 -0.44891967
20 H 1.0000 2.09577508 2.38159564 0.55432096
Atomic Mass
-----------
C 12.000000
O 15.994910
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 570.0583668291
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-3.8689983446 0.0979236063 -0.9595876060
****************************************************
* *
* 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 Apr 8 07:40:09 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/SNWC/tntjob_70298/pspw-pbe-C5H10N2O3-70298.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
3: 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
aperiodic cutoff radius : 1.000
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
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 5 O : 3 N : 2 H : 10
number of electrons: spin up= 29 ( 29 per task) down= 29 ( 29 per task) (Fourier space)
number of orbitals : spin up= 29 ( 29 per task) down= 29 ( 29 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Sat Apr 8 07:40:31 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1023368929E+03 -0.62891E-04 0.30078E-02
20 -0.1023370525E+03 -0.30497E-05 0.67937E-05
30 -0.1023370616E+03 -0.21527E-06 0.33764E-06
40 -0.1023370621E+03 -0.82764E-07 0.63195E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Apr 8 07:41:16 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 29.00000 down= 29.00000 (real space)
total energy : -0.1023370621E+03 ( -0.51169E+01/ion)
total orbital energy: -0.2907476934E+02 ( -0.10026E+01/electron)
hartree energy : 0.3951100334E+03 ( 0.13624E+02/electron)
exc-corr energy : -0.2804345645E+02 ( -0.96702E+00/electron)
ion-ion energy : 0.3134790387E+03 ( 0.15674E+02/ion)
kinetic (planewave) : 0.7360177009E+02 ( 0.25380E+01/electron)
V_local (planewave) : -0.8518846336E+03 ( -0.29375E+02/electron)
V_nl (planewave) : -0.4599814272E+01 ( -0.15861E+00/electron)
V_Coul (planewave) : 0.7902200667E+03 ( 0.27249E+02/electron)
V_xc. (planewave) : -0.3641215830E+02 ( -0.12556E+01/electron)
Virial Coefficient : -0.1395028126E+01
orbital energies:
-0.2077487E+00 ( -5.653eV)
-0.2260925E+00 ( -6.152eV)
-0.2496533E+00 ( -6.793eV)
-0.2672832E+00 ( -7.273eV)
-0.2746531E+00 ( -7.474eV)
-0.3157578E+00 ( -8.592eV)
-0.3260301E+00 ( -8.872eV)
-0.3386415E+00 ( -9.215eV)
-0.3478484E+00 ( -9.466eV)
-0.3681805E+00 ( -10.019eV)
-0.3754444E+00 ( -10.216eV)
-0.3918492E+00 ( -10.663eV)
-0.3990343E+00 ( -10.858eV)
-0.4139564E+00 ( -11.264eV)
-0.4234414E+00 ( -11.523eV)
-0.4544510E+00 ( -12.366eV)
-0.4649897E+00 ( -12.653eV)
-0.4841311E+00 ( -13.174eV)
-0.5229415E+00 ( -14.230eV)
-0.5429698E+00 ( -14.775eV)
-0.5630370E+00 ( -15.321eV)
-0.5924106E+00 ( -16.120eV)
-0.6547385E+00 ( -17.816eV)
-0.7396881E+00 ( -20.128eV)
-0.8228914E+00 ( -22.392eV)
-0.8669190E+00 ( -23.590eV)
-0.9206243E+00 ( -25.052eV)
-0.9837426E+00 ( -26.769eV)
-0.9982352E+00 ( -27.164eV)
Total PSPW energy : -0.1023370621E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0278, 0.0141, -0.0223 )
spin down ( -0.0278, 0.0141, -0.0223 )
total ( -0.0278, 0.0141, -0.0223 )
ionic ( -0.0644, 0.0073, 0.0056 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -2.1245, -0.3924, 1.6168 ) au
|mu| = 2.6984 au, 6.8582 Debye
Translation force removed: ( -0.00019 -0.00001 -0.00010)
============= Ion Gradients =================
Ion Forces:
1 C ( -0.000742 -0.000198 -0.000500 )
2 C ( 0.000703 -0.000398 0.000918 )
3 C ( 0.000877 -0.001407 -0.000561 )
4 O ( -0.001779 0.001160 0.000350 )
5 N ( 0.000458 0.000158 0.000145 )
6 C ( -0.000927 -0.000012 0.000608 )
7 C ( 0.000148 -0.000646 -0.000306 )
8 O ( 0.000824 0.000037 -0.000888 )
9 O ( -0.000228 0.000676 0.000269 )
10 N ( 0.000394 -0.000198 -0.000247 )
11 H ( 0.000007 -0.000391 0.000314 )
12 H ( 0.000515 0.000691 0.000500 )
13 H ( 0.000121 0.000266 0.000243 )
14 H ( 0.000118 0.000204 0.000033 )
15 H ( 0.000360 -0.000072 -0.000111 )
16 H ( 0.000507 0.000022 0.000409 )
17 H ( 0.001246 0.000613 0.000051 )
18 H ( 0.000075 -0.000136 -0.000239 )
19 H ( 0.000266 0.000130 -0.000097 )
20 H ( -0.000068 -0.000053 0.000808 )
C.O.M. ( -0.000000 -0.000000 -0.000000 )
===============================================
|F| = 0.437479E-02
|F|/nion = 0.218739E-03
max|Fatom|= 0.215224E-02 ( 0.111eV/Angstrom)
output psi filename:/home/bylaska/SNWC/tntjob_70298/pspw-pbe-C5H10N2O3-70298.movecs
== Timing ==
cputime in seconds
prologue : 0.210232E+02
main loop : 0.467509E+02
epilogue : 0.339927E+01
total : 0.711733E+02
cputime/step: 0.591784E+00 ( 79 evalulations, 34 linesearches)
Time spent doing total step percent
total time : 0.712083E+02 0.901371E+00 100.0 %
i/o time : 0.427628E+01 0.541301E-01 6.0 %
FFTs : 0.100011E+02 0.126596E+00 14.0 %
dot products : 0.279838E+01 0.354226E-01 3.9 %
geodesic : 0.537458E+01 0.680326E-01 7.5 %
fmf_dgemm : 0.462258E+01 0.585137E-01 6.5 %
m_diagonalize : 0.269649E-01 0.341328E-03 0.0 %
exchange correlation : 0.489496E+01 0.619615E-01 6.9 %
local pseudopotentials : 0.737662E+00 0.933749E-02 1.0 %
non-local pseudopotentials : 0.743457E+01 0.941085E-01 10.4 %
structure factors : 0.168139E+00 0.212834E-02 0.2 %
phase factors : 0.143051E-03 0.181077E-05 0.0 %
masking and packing : 0.362365E+01 0.458689E-01 5.1 %
queue fft : 0.155336E+02 0.196628E+00 21.8 %
queue fft (serial) : 0.616141E+01 0.779925E-01 8.7 %
queue fft (message passing): 0.895747E+01 0.113386E+00 12.6 %
non-local psp FFM : 0.208651E+01 0.264115E-01 2.9 %
non-local psp FMF : 0.497339E+01 0.629543E-01 7.0 %
non-local psp FFM A : 0.991216E-01 0.125470E-02 0.1 %
non-local psp FFM B : 0.179346E+01 0.227021E-01 2.5 %
>>> JOB COMPLETED AT Sat Apr 8 07:41:21 2017 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 14 -102.33706211 -6.0D-05 0.00225 0.00034 0.01557 0.05412 2392.5
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 1.53291 -0.00006
2 Stretch 1 6 1.53286 -0.00055
3 Stretch 1 11 1.08263 -0.00002
4 Stretch 1 12 1.08466 -0.00001
5 Stretch 2 3 1.50861 0.00019
6 Stretch 2 13 1.08316 0.00020
7 Stretch 2 14 1.08240 -0.00003
8 Stretch 3 4 1.23265 0.00225
9 Stretch 3 5 1.34847 0.00046
10 Stretch 5 15 0.99492 0.00019
11 Stretch 5 16 0.99765 -0.00026
12 Stretch 6 7 1.53474 -0.00131
13 Stretch 6 10 1.45185 0.00006
14 Stretch 6 17 1.08354 0.00005
15 Stretch 7 8 1.20411 -0.00091
16 Stretch 7 9 1.34167 0.00049
17 Stretch 9 18 0.98169 0.00012
18 Stretch 10 19 1.00717 -0.00020
19 Stretch 10 20 1.00506 0.00012
20 Bend 1 2 3 113.22868 0.00006
21 Bend 1 2 13 110.11939 0.00004
22 Bend 1 2 14 108.77058 0.00004
23 Bend 1 6 7 109.97086 -0.00000
24 Bend 1 6 10 108.22400 -0.00003
25 Bend 1 6 17 108.27031 -0.00015
26 Bend 2 1 6 116.87885 0.00006
27 Bend 2 1 11 110.47138 0.00023
28 Bend 2 1 12 107.26667 -0.00039
29 Bend 2 3 4 122.26597 0.00005
30 Bend 2 3 5 116.64773 -0.00027
31 Bend 3 2 13 106.79976 -0.00010
32 Bend 3 2 14 110.59610 -0.00005
33 Bend 3 5 15 122.07968 0.00010
34 Bend 3 5 16 118.95685 0.00002
35 Bend 4 3 5 121.08541 0.00022
36 Bend 6 1 11 106.74840 -0.00018
37 Bend 6 1 12 108.24110 0.00024
38 Bend 6 7 8 122.06206 -0.00054
39 Bend 6 7 9 116.42013 0.00024
40 Bend 6 10 19 108.46771 -0.00007
41 Bend 6 10 20 109.69566 -0.00008
42 Bend 7 6 10 113.09170 -0.00012
43 Bend 7 6 17 108.82666 0.00006
44 Bend 7 9 18 110.50327 -0.00023
45 Bend 8 7 9 121.50435 0.00030
46 Bend 10 6 17 108.33846 0.00025
47 Bend 11 1 12 106.80082 0.00003
48 Bend 13 2 14 107.14625 0.00000
49 Bend 15 5 16 118.95967 -0.00011
50 Bend 19 10 20 105.34657 -0.00007
51 Torsion 1 2 3 4 -72.76275 -0.00010
52 Torsion 1 2 3 5 106.89616 0.00013
53 Torsion 1 6 7 8 95.45853 -0.00013
54 Torsion 1 6 7 9 -83.22531 -0.00012
55 Torsion 1 6 10 19 -73.29205 0.00008
56 Torsion 1 6 10 20 172.13105 0.00024
57 Torsion 2 1 6 7 58.23957 -0.00009
58 Torsion 2 1 6 10 -177.77510 -0.00026
59 Torsion 2 1 6 17 -60.54735 -0.00007
60 Torsion 2 3 5 15 0.71497 -0.00018
61 Torsion 2 3 5 16 179.99799 -0.00026
62 Torsion 3 2 1 6 55.21917 -0.00008
63 Torsion 3 2 1 11 -67.06182 -0.00008
64 Torsion 3 2 1 12 176.88996 -0.00002
65 Torsion 4 3 2 13 48.60894 -0.00007
66 Torsion 4 3 2 14 164.86865 -0.00016
67 Torsion 4 3 5 15 -179.62181 0.00005
68 Torsion 4 3 5 16 -0.33878 -0.00003
69 Torsion 5 3 2 13 -131.73215 0.00016
70 Torsion 5 3 2 14 -15.47243 0.00007
71 Torsion 6 1 2 13 -64.26553 -0.00002
72 Torsion 6 1 2 14 178.59826 -0.00007
73 Torsion 6 7 9 18 2.27459 -0.00007
74 Torsion 7 6 1 11 -177.56595 0.00012
75 Torsion 7 6 1 12 -62.92041 0.00019
76 Torsion 7 6 10 19 48.79974 -0.00003
77 Torsion 7 6 10 20 -65.77716 0.00014
78 Torsion 8 7 6 10 -25.65010 -0.00000
79 Torsion 8 7 6 17 -146.09672 -0.00028
80 Torsion 8 7 9 18 -176.41716 -0.00005
81 Torsion 9 7 6 10 155.66606 0.00000
82 Torsion 9 7 6 17 35.21944 -0.00027
83 Torsion 10 6 1 11 -53.58062 -0.00005
84 Torsion 10 6 1 12 61.06492 0.00001
85 Torsion 11 1 2 13 173.45348 -0.00002
86 Torsion 11 1 2 14 56.31728 -0.00007
87 Torsion 11 1 6 17 63.64713 0.00014
88 Torsion 12 1 2 13 57.40526 0.00003
89 Torsion 12 1 2 14 -59.73094 -0.00002
90 Torsion 12 1 6 17 178.29267 0.00021
91 Torsion 17 6 10 19 169.52405 0.00015
92 Torsion 17 6 10 20 54.94715 0.00031
****************************************************
* *
* 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 Apr 8 07:41:21 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/SNWC/tntjob_70298/pspw-pbe-C5H10N2O3-70298.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
3: 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
aperiodic cutoff radius : 1.000
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
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 5 O : 3 N : 2 H : 10
number of electrons: spin up= 29 ( 29 per task) down= 29 ( 29 per task) (Fourier space)
number of orbitals : spin up= 29 ( 29 per task) down= 29 ( 29 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Sat Apr 8 07:41:42 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1023370438E+03 -0.27176E-04 0.12725E-02
20 -0.1023371115E+03 -0.11916E-05 0.30701E-05
30 -0.1023371148E+03 -0.94051E-07 0.98593E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Apr 8 07:42:21 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 29.00000 down= 29.00000 (real space)
total energy : -0.1023371148E+03 ( -0.51169E+01/ion)
total orbital energy: -0.2907283280E+02 ( -0.10025E+01/electron)
hartree energy : 0.3950573169E+03 ( 0.13623E+02/electron)
exc-corr energy : -0.2804318443E+02 ( -0.96701E+00/electron)
ion-ion energy : 0.3134244382E+03 ( 0.15671E+02/ion)
kinetic (planewave) : 0.7360164564E+02 ( 0.25380E+01/electron)
V_local (planewave) : -0.8517768042E+03 ( -0.29372E+02/electron)
V_nl (planewave) : -0.4600526787E+01 ( -0.15864E+00/electron)
V_Coul (planewave) : 0.7901146337E+03 ( 0.27245E+02/electron)
V_xc. (planewave) : -0.3641178116E+02 ( -0.12556E+01/electron)
Virial Coefficient : -0.1395002483E+01
orbital energies:
-0.2075768E+00 ( -5.648eV)
-0.2261993E+00 ( -6.155eV)
-0.2495704E+00 ( -6.791eV)
-0.2672599E+00 ( -7.273eV)
-0.2745219E+00 ( -7.470eV)
-0.3161423E+00 ( -8.603eV)
-0.3257167E+00 ( -8.863eV)
-0.3387269E+00 ( -9.217eV)
-0.3477737E+00 ( -9.463eV)
-0.3680696E+00 ( -10.016eV)
-0.3753322E+00 ( -10.213eV)
-0.3918459E+00 ( -10.663eV)
-0.3991214E+00 ( -10.861eV)
-0.4136703E+00 ( -11.257eV)
-0.4236123E+00 ( -11.527eV)
-0.4546606E+00 ( -12.372eV)
-0.4649166E+00 ( -12.651eV)
-0.4842823E+00 ( -13.178eV)
-0.5229273E+00 ( -14.230eV)
-0.5430818E+00 ( -14.778eV)
-0.5628127E+00 ( -15.315eV)
-0.5921835E+00 ( -16.114eV)
-0.6545666E+00 ( -17.812eV)
-0.7395783E+00 ( -20.125eV)
-0.8229164E+00 ( -22.393eV)
-0.8666855E+00 ( -23.584eV)
-0.9205437E+00 ( -25.049eV)
-0.9839484E+00 ( -26.775eV)
-0.9981726E+00 ( -27.162eV)
Total PSPW energy : -0.1023371148E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0282, 0.0137, -0.0240 )
spin down ( -0.0282, 0.0137, -0.0240 )
total ( -0.0282, 0.0137, -0.0240 )
ionic ( -0.0647, 0.0070, 0.0040 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -2.1171, -0.3877, 1.6253 ) au
|mu| = 2.6971 au, 6.8549 Debye
output psi filename:/home/bylaska/SNWC/tntjob_70298/pspw-pbe-C5H10N2O3-70298.movecs
== Timing ==
cputime in seconds
prologue : 0.210261E+02
main loop : 0.387670E+02
epilogue : 0.312117E+01
total : 0.629142E+02
cputime/step: 0.587378E+00 ( 66 evalulations, 29 linesearches)
Time spent doing total step percent
total time : 0.629486E+02 0.953767E+00 100.0 %
i/o time : 0.400082E+01 0.606185E-01 6.4 %
FFTs : 0.835045E+01 0.126522E+00 13.3 %
dot products : 0.222586E+01 0.337252E-01 3.5 %
geodesic : 0.455874E+01 0.690718E-01 7.2 %
fmf_dgemm : 0.393539E+01 0.596271E-01 6.3 %
m_diagonalize : 0.230238E-01 0.348846E-03 0.0 %
exchange correlation : 0.409140E+01 0.619909E-01 6.5 %
local pseudopotentials : 0.311074E+00 0.471324E-02 0.5 %
non-local pseudopotentials : 0.609680E+01 0.923757E-01 9.7 %
structure factors : 0.139221E+00 0.210942E-02 0.2 %
phase factors : 0.143051E-03 0.216744E-05 0.0 %
masking and packing : 0.305065E+01 0.462220E-01 4.8 %
queue fft : 0.129784E+02 0.196642E+00 20.6 %
queue fft (serial) : 0.514581E+01 0.779669E-01 8.2 %
queue fft (message passing): 0.748726E+01 0.113443E+00 11.9 %
non-local psp FFM : 0.174284E+01 0.264066E-01 2.8 %
non-local psp FMF : 0.415310E+01 0.629257E-01 6.6 %
non-local psp FFM A : 0.836483E-01 0.126740E-02 0.1 %
non-local psp FFM B : 0.149549E+01 0.226589E-01 2.4 %
>>> JOB COMPLETED AT Sat Apr 8 07:42:24 2017 <<<
Line search:
step= 1.00 grad=-6.8D-05 hess= 1.6D-05 energy= -102.337115 mode=downhill
new step= 2.17 predicted energy= -102.337136
--------
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 -0.88407689 1.03382582 0.08855101
2 C 6.0000 -1.58236597 -0.31359936 -0.12172689
3 C 6.0000 -1.18582831 -1.34561451 0.90510827
4 O 8.0000 -0.07944830 -1.88525230 0.89833285
5 N 7.0000 -2.10301364 -1.65489542 1.84462441
6 C 6.0000 0.64904978 1.02875257 0.13191177
7 C 6.0000 1.21300837 0.43624774 -1.16954915
8 O 8.0000 1.56909088 1.12699143 -2.09090231
9 O 8.0000 1.26457021 -0.90354553 -1.23640974
10 N 7.0000 1.09767653 2.38478539 0.38386695
11 H 1.0000 -1.22258630 1.48949397 1.01028248
12 H 1.0000 -1.19163498 1.69303940 -0.71675020
13 H 1.0000 -1.32982652 -0.72060420 -1.09266817
14 H 1.0000 -2.65313436 -0.15616208 -0.11269158
15 H 1.0000 -3.00024381 -1.22448855 1.86740324
16 H 1.0000 -1.87175616 -2.33336730 2.53858101
17 H 1.0000 0.96639276 0.41009568 0.96288174
18 H 1.0000 0.89618299 -1.30328293 -0.42072851
19 H 1.0000 0.98971006 2.92173068 -0.46140863
20 H 1.0000 2.08161084 2.39061875 0.58617196
Atomic Mass
-----------
C 12.000000
O 15.994910
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 569.8439034409
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-3.9310478080 0.0368977695 -1.2577083720
****************************************************
* *
* 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 Apr 8 07:42:24 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/SNWC/tntjob_70298/pspw-pbe-C5H10N2O3-70298.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
3: 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
aperiodic cutoff radius : 1.000
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
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 5 O : 3 N : 2 H : 10
number of electrons: spin up= 29 ( 29 per task) down= 29 ( 29 per task) (Fourier space)
number of orbitals : spin up= 29 ( 29 per task) down= 29 ( 29 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Sat Apr 8 07:42:45 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1023370385E+03 -0.37441E-04 0.17542E-02
20 -0.1023371322E+03 -0.17117E-05 0.42870E-05
30 -0.1023371372E+03 -0.11027E-06 0.15840E-06
40 -0.1023371372E+03 -0.85556E-07 0.19474E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Apr 8 07:43:28 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 29.00000 down= 29.00000 (real space)
total energy : -0.1023371372E+03 ( -0.51169E+01/ion)
total orbital energy: -0.2907064658E+02 ( -0.10024E+01/electron)
hartree energy : 0.3949960030E+03 ( 0.13621E+02/electron)
exc-corr energy : -0.2804286977E+02 ( -0.96700E+00/electron)
ion-ion energy : 0.3133610336E+03 ( 0.15668E+02/ion)
kinetic (planewave) : 0.7360156096E+02 ( 0.25380E+01/electron)
V_local (planewave) : -0.8516515170E+03 ( -0.29367E+02/electron)
V_nl (planewave) : -0.4601348036E+01 ( -0.15867E+00/electron)
V_Coul (planewave) : 0.7899920060E+03 ( 0.27241E+02/electron)
V_xc. (planewave) : -0.3641134854E+02 ( -0.12556E+01/electron)
Virial Coefficient : -0.1394973234E+01
orbital energies:
-0.2073786E+00 ( -5.643eV)
-0.2263171E+00 ( -6.158eV)
-0.2494797E+00 ( -6.789eV)
-0.2672312E+00 ( -7.272eV)
-0.2743701E+00 ( -7.466eV)
-0.3165899E+00 ( -8.615eV)
-0.3253512E+00 ( -8.853eV)
-0.3388237E+00 ( -9.220eV)
-0.3476973E+00 ( -9.461eV)
-0.3679389E+00 ( -10.012eV)
-0.3751988E+00 ( -10.210eV)
-0.3918405E+00 ( -10.663eV)
-0.3992269E+00 ( -10.864eV)
-0.4133369E+00 ( -11.248eV)
-0.4238155E+00 ( -11.533eV)
-0.4549070E+00 ( -12.379eV)
-0.4648295E+00 ( -12.649eV)
-0.4844711E+00 ( -13.183eV)
-0.5229065E+00 ( -14.229eV)
-0.5432126E+00 ( -14.782eV)
-0.5625495E+00 ( -15.308eV)
-0.5919214E+00 ( -16.107eV)
-0.6543668E+00 ( -17.806eV)
-0.7394531E+00 ( -20.122eV)
-0.8229497E+00 ( -22.394eV)
-0.8664111E+00 ( -23.576eV)
-0.9204488E+00 ( -25.047eV)
-0.9841968E+00 ( -26.782eV)
-0.9981031E+00 ( -27.160eV)
Total PSPW energy : -0.1023371372E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0287, 0.0132, -0.0260 )
spin down ( -0.0287, 0.0132, -0.0260 )
total ( -0.0287, 0.0132, -0.0260 )
ionic ( -0.0651, 0.0067, 0.0022 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -2.1083, -0.3824, 1.6353 ) au
|mu| = 2.6955 au, 6.8508 Debye
Translation force removed: ( -0.00016 0.00011 -0.00006)
============= Ion Gradients =================
Ion Forces:
1 C ( -0.000653 0.000419 -0.001102 )
2 C ( 0.000458 -0.000279 0.001302 )
3 C ( -0.000748 -0.001682 -0.000818 )
4 O ( 0.000340 0.000068 0.000174 )
5 N ( -0.000021 0.000920 -0.000475 )
6 C ( -0.000435 -0.000403 0.000496 )
7 C ( 0.000513 -0.000356 -0.000670 )
8 O ( -0.000685 -0.000933 0.001616 )
9 O ( 0.000604 0.001458 -0.000714 )
10 N ( 0.000086 0.000629 -0.000374 )
11 H ( 0.000379 -0.000167 0.000303 )
12 H ( 0.000018 0.000012 0.000575 )
13 H ( 0.000409 -0.000076 0.000121 )
14 H ( 0.000005 0.000079 0.000224 )
15 H ( 0.000545 -0.000624 0.000005 )
16 H ( 0.000305 0.000057 0.000428 )
17 H ( 0.000898 -0.000042 -0.000221 )
18 H ( -0.000430 -0.000576 0.000374 )
19 H ( 0.000497 -0.000034 -0.000004 )
20 H ( 0.000037 -0.000407 0.000293 )
C.O.M. ( -0.000000 0.000000 -0.000000 )
===============================================
|F| = 0.467207E-02
|F|/nion = 0.233603E-03
max|Fatom|= 0.201411E-02 ( 0.104eV/Angstrom)
output psi filename:/home/bylaska/SNWC/tntjob_70298/pspw-pbe-C5H10N2O3-70298.movecs
== Timing ==
cputime in seconds
prologue : 0.210183E+02
main loop : 0.436860E+02
epilogue : 0.317703E+01
total : 0.678813E+02
cputime/step: 0.590351E+00 ( 74 evalulations, 31 linesearches)
Time spent doing total step percent
total time : 0.679174E+02 0.917803E+00 100.0 %
i/o time : 0.405215E+01 0.547588E-01 6.0 %
FFTs : 0.936768E+01 0.126590E+00 13.8 %
dot products : 0.261273E+01 0.353072E-01 3.8 %
geodesic : 0.490858E+01 0.663321E-01 7.2 %
fmf_dgemm : 0.422673E+01 0.571180E-01 6.2 %
m_diagonalize : 0.249362E-01 0.336976E-03 0.0 %
exchange correlation : 0.459107E+01 0.620415E-01 6.8 %
local pseudopotentials : 0.736703E+00 0.995544E-02 1.1 %
non-local pseudopotentials : 0.697173E+01 0.942125E-01 10.3 %
structure factors : 0.157797E+00 0.213239E-02 0.2 %
phase factors : 0.875235E-03 0.118275E-04 0.0 %
masking and packing : 0.341266E+01 0.461170E-01 5.0 %
queue fft : 0.145510E+02 0.196635E+00 21.4 %
queue fft (serial) : 0.577422E+01 0.780300E-01 8.5 %
queue fft (message passing): 0.838931E+01 0.113369E+00 12.4 %
non-local psp FFM : 0.195336E+01 0.263968E-01 2.9 %
non-local psp FMF : 0.465876E+01 0.629563E-01 6.9 %
non-local psp FFM A : 0.937621E-01 0.126705E-02 0.1 %
non-local psp FFM B : 0.168050E+01 0.227095E-01 2.5 %
>>> JOB COMPLETED AT Sat Apr 8 07:43:32 2017 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 15 -102.33713724 -7.5D-05 0.00193 0.00031 0.01341 0.06022 2523.9
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 1.53212 -0.00034
2 Stretch 1 6 1.53375 -0.00030
3 Stretch 1 11 1.08250 -0.00004
4 Stretch 1 12 1.08520 0.00025
5 Stretch 2 3 1.50887 0.00038
6 Stretch 2 13 1.08266 -0.00005
7 Stretch 2 14 1.08232 -0.00012
8 Stretch 3 4 1.23099 -0.00011
9 Stretch 3 5 1.34892 0.00061
10 Stretch 5 15 0.99538 0.00055
11 Stretch 5 16 0.99769 -0.00014
12 Stretch 6 7 1.53718 0.00046
13 Stretch 6 10 1.45037 -0.00047
14 Stretch 6 17 1.08349 0.00003
15 Stretch 7 8 1.20533 0.00193
16 Stretch 7 9 1.34245 0.00099
17 Stretch 9 18 0.98022 -0.00072
18 Stretch 10 19 1.00720 -0.00009
19 Stretch 10 20 1.00453 0.00004
20 Bend 1 2 3 112.85110 -0.00045
21 Bend 1 2 13 110.32750 0.00015
22 Bend 1 2 14 108.77365 0.00019
23 Bend 1 6 7 110.12503 0.00005
24 Bend 1 6 10 108.12024 -0.00024
25 Bend 1 6 17 108.44181 -0.00011
26 Bend 2 1 6 117.16498 0.00016
27 Bend 2 1 11 110.15353 -0.00009
28 Bend 2 1 12 107.65071 -0.00009
29 Bend 2 3 4 122.16041 -0.00019
30 Bend 2 3 5 116.87963 0.00039
31 Bend 3 2 13 106.97077 0.00014
32 Bend 3 2 14 110.72056 0.00013
33 Bend 3 5 15 121.98457 -0.00002
34 Bend 3 5 16 118.86675 -0.00002
35 Bend 4 3 5 120.95980 -0.00020
36 Bend 6 1 11 106.85218 0.00004
37 Bend 6 1 12 107.83546 -0.00007
38 Bend 6 7 8 122.32209 0.00043
39 Bend 6 7 9 116.16425 -0.00057
40 Bend 6 10 19 108.63171 -0.00013
41 Bend 6 10 20 110.08358 0.00026
42 Bend 7 6 10 113.20211 0.00022
43 Bend 7 6 17 108.77130 0.00002
44 Bend 7 9 18 110.55560 -0.00022
45 Bend 8 7 9 121.50167 0.00014
46 Bend 10 6 17 108.06037 0.00005
47 Bend 11 1 12 106.71046 0.00004
48 Bend 13 2 14 107.03401 -0.00014
49 Bend 15 5 16 119.14830 0.00005
50 Bend 19 10 20 105.71870 -0.00001
51 Torsion 1 2 3 4 -72.84884 -0.00011
52 Torsion 1 2 3 5 107.00404 0.00017
53 Torsion 1 6 7 8 96.35534 -0.00003
54 Torsion 1 6 7 9 -82.40185 -0.00006
55 Torsion 1 6 10 19 -75.07165 0.00004
56 Torsion 1 6 10 20 169.60797 -0.00001
57 Torsion 2 1 6 7 57.80730 -0.00008
58 Torsion 2 1 6 10 -178.03966 0.00007
59 Torsion 2 1 6 17 -61.10470 -0.00006
60 Torsion 2 3 5 15 -0.18892 -0.00025
61 Torsion 2 3 5 16 -179.96372 -0.00033
62 Torsion 3 2 1 6 55.74407 0.00001
63 Torsion 3 2 1 11 -66.62904 -0.00010
64 Torsion 3 2 1 12 177.38190 -0.00005
65 Torsion 4 3 2 13 48.66724 -0.00011
66 Torsion 4 3 2 14 164.95615 -0.00013
67 Torsion 4 3 5 15 179.66584 0.00003
68 Torsion 4 3 5 16 -0.10895 -0.00005
69 Torsion 5 3 2 13 -131.47988 0.00017
70 Torsion 5 3 2 14 -15.19096 0.00015
71 Torsion 6 1 2 13 -63.85274 0.00004
72 Torsion 6 1 2 14 179.02618 0.00001
73 Torsion 6 7 9 18 1.62182 -0.00013
74 Torsion 7 6 1 11 -178.13202 -0.00004
75 Torsion 7 6 1 12 -63.73441 -0.00000
76 Torsion 7 6 10 19 47.21471 0.00008
77 Torsion 7 6 10 20 -68.10568 0.00003
78 Torsion 8 7 6 10 -24.80651 0.00009
79 Torsion 8 7 6 17 -144.93434 -0.00013
80 Torsion 8 7 9 18 -177.14642 -0.00016
81 Torsion 9 7 6 10 156.43629 0.00006
82 Torsion 9 7 6 17 36.30846 -0.00016
83 Torsion 10 6 1 11 -53.97898 0.00011
84 Torsion 10 6 1 12 60.41863 0.00014
85 Torsion 11 1 2 13 173.77415 -0.00007
86 Torsion 11 1 2 14 56.65307 -0.00010
87 Torsion 11 1 6 17 62.95598 -0.00002
88 Torsion 12 1 2 13 57.78510 -0.00002
89 Torsion 12 1 2 14 -59.33598 -0.00005
90 Torsion 12 1 6 17 177.35359 0.00002
91 Torsion 17 6 10 19 167.74713 0.00028
92 Torsion 17 6 10 20 52.42675 0.00022
****************************************************
* *
* 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 Apr 8 07:43:32 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/SNWC/tntjob_70298/pspw-pbe-C5H10N2O3-70298.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
3: 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
aperiodic cutoff radius : 1.000
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
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 5 O : 3 N : 2 H : 10
number of electrons: spin up= 29 ( 29 per task) down= 29 ( 29 per task) (Fourier space)
number of orbitals : spin up= 29 ( 29 per task) down= 29 ( 29 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Sat Apr 8 07:43:54 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1023369489E+03 -0.88092E-04 0.33262E-02
20 -0.1023371663E+03 -0.38694E-05 0.97953E-05
30 -0.1023371775E+03 -0.25815E-06 0.31152E-06
40 -0.1023371781E+03 -0.97972E-07 0.61700E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Apr 8 07:44:40 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 29.00000 down= 29.00000 (real space)
total energy : -0.1023371781E+03 ( -0.51169E+01/ion)
total orbital energy: -0.2907060717E+02 ( -0.10024E+01/electron)
hartree energy : 0.3949926127E+03 ( 0.13620E+02/electron)
exc-corr energy : -0.2804434771E+02 ( -0.96705E+00/electron)
ion-ion energy : 0.3133570991E+03 ( 0.15668E+02/ion)
kinetic (planewave) : 0.7360899012E+02 ( 0.25382E+01/electron)
V_local (planewave) : -0.8516481768E+03 ( -0.29367E+02/electron)
V_nl (planewave) : -0.4603355606E+01 ( -0.15874E+00/electron)
V_Coul (planewave) : 0.7899852255E+03 ( 0.27241E+02/electron)
V_xc. (planewave) : -0.3641329037E+02 ( -0.12556E+01/electron)
Virial Coefficient : -0.1394932835E+01
orbital energies:
-0.2072668E+00 ( -5.640eV)
-0.2262529E+00 ( -6.157eV)
-0.2494878E+00 ( -6.789eV)
-0.2673212E+00 ( -7.274eV)
-0.2744803E+00 ( -7.469eV)
-0.3169345E+00 ( -8.624eV)
-0.3249585E+00 ( -8.843eV)
-0.3387396E+00 ( -9.218eV)
-0.3473003E+00 ( -9.451eV)
-0.3679217E+00 ( -10.012eV)
-0.3752950E+00 ( -10.212eV)
-0.3919258E+00 ( -10.665eV)
-0.3995236E+00 ( -10.872eV)
-0.4130299E+00 ( -11.239eV)
-0.4239407E+00 ( -11.536eV)
-0.4545374E+00 ( -12.369eV)
-0.4646423E+00 ( -12.644eV)
-0.4845861E+00 ( -13.186eV)
-0.5230516E+00 ( -14.233eV)
-0.5433926E+00 ( -14.787eV)
-0.5625150E+00 ( -15.307eV)
-0.5918479E+00 ( -16.105eV)
-0.6542785E+00 ( -17.804eV)
-0.7392129E+00 ( -20.115eV)
-0.8225547E+00 ( -22.383eV)
-0.8666456E+00 ( -23.583eV)
-0.9207470E+00 ( -25.055eV)
-0.9844494E+00 ( -26.788eV)
-0.9984639E+00 ( -27.170eV)
Total PSPW energy : -0.1023371781E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0313, 0.0138, -0.0267 )
spin down ( -0.0313, 0.0138, -0.0267 )
total ( -0.0313, 0.0138, -0.0267 )
ionic ( -0.0674, 0.0070, 0.0016 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -2.0951, -0.3932, 1.6420 ) au
|mu| = 2.6908 au, 6.8389 Debye
output psi filename:/home/bylaska/SNWC/tntjob_70298/pspw-pbe-C5H10N2O3-70298.movecs
== Timing ==
cputime in seconds
prologue : 0.210267E+02
main loop : 0.467536E+02
epilogue : 0.315457E+01
total : 0.709348E+02
cputime/step: 0.584420E+00 ( 80 evalulations, 34 linesearches)
Time spent doing total step percent
total time : 0.709706E+02 0.887133E+00 100.0 %
i/o time : 0.403688E+01 0.504611E-01 5.7 %
FFTs : 0.102399E+02 0.127998E+00 14.4 %
dot products : 0.266251E+01 0.332814E-01 3.8 %
geodesic : 0.537748E+01 0.672186E-01 7.6 %
fmf_dgemm : 0.463048E+01 0.578809E-01 6.5 %
m_diagonalize : 0.271640E-01 0.339550E-03 0.0 %
exchange correlation : 0.507755E+01 0.634694E-01 7.2 %
local pseudopotentials : 0.309666E+00 0.387082E-02 0.4 %
non-local pseudopotentials : 0.738666E+01 0.923333E-01 10.4 %
structure factors : 0.166176E+00 0.207720E-02 0.2 %
phase factors : 0.852822E-03 0.106603E-04 0.0 %
masking and packing : 0.369082E+01 0.461352E-01 5.2 %
queue fft : 0.157072E+02 0.196340E+00 22.1 %
queue fft (serial) : 0.622928E+01 0.778660E-01 8.8 %
queue fft (message passing): 0.905704E+01 0.113213E+00 12.8 %
non-local psp FFM : 0.210498E+01 0.263122E-01 3.0 %
non-local psp FMF : 0.503962E+01 0.629953E-01 7.1 %
non-local psp FFM A : 0.101902E+00 0.127378E-02 0.1 %
non-local psp FFM B : 0.181049E+01 0.226312E-01 2.6 %
>>> JOB COMPLETED AT Sat Apr 8 07:44:43 2017 <<<
Line search:
step= 1.00 grad=-6.0D-05 hess= 1.9D-05 energy= -102.337178 mode=downhill
new step= 1.57 predicted energy= -102.337184
--------
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 -0.88578664 1.03574114 0.09384245
2 C 6.0000 -1.58087449 -0.31384355 -0.11580969
3 C 6.0000 -1.18654899 -1.34915155 0.90740509
4 O 8.0000 -0.07679226 -1.88032412 0.90697928
5 N 7.0000 -2.11032438 -1.66797668 1.83620746
6 C 6.0000 0.64922504 1.03575139 0.12988590
7 C 6.0000 1.20756219 0.43616500 -1.17048775
8 O 8.0000 1.55670374 1.12342247 -2.09546599
9 O 8.0000 1.26019808 -0.90222764 -1.23315095
10 N 7.0000 1.09923362 2.39447399 0.36819581
11 H 1.0000 -1.22086268 1.48789480 1.01846898
12 H 1.0000 -1.19677891 1.69848538 -0.70671337
13 H 1.0000 -1.32562092 -0.71983172 -1.08637937
14 H 1.0000 -2.65181028 -0.15643202 -0.10876127
15 H 1.0000 -3.00376243 -1.23220945 1.86074829
16 H 1.0000 -1.88112211 -2.34811517 2.52968076
17 H 1.0000 0.97567021 0.42544690 0.96320903
18 H 1.0000 0.89505567 -1.30315675 -0.41552067
19 H 1.0000 1.02461029 2.91437569 -0.49181509
20 H 1.0000 2.07540243 2.39628112 0.60436163
Atomic Mass
-----------
C 12.000000
O 15.994910
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 569.8364706240
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-4.2415181285 0.0815610724 -1.3341153583
****************************************************
* *
* 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 Apr 8 07:44:43 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/SNWC/tntjob_70298/pspw-pbe-C5H10N2O3-70298.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
3: 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
aperiodic cutoff radius : 1.000
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
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 5 O : 3 N : 2 H : 10
number of electrons: spin up= 29 ( 29 per task) down= 29 ( 29 per task) (Fourier space)
number of orbitals : spin up= 29 ( 29 per task) down= 29 ( 29 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Sat Apr 8 07:45:05 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1023371107E+03 -0.28452E-04 0.10725E-02
20 -0.1023371811E+03 -0.12943E-05 0.31995E-05
30 -0.1023371851E+03 -0.96393E-07 0.11665E-06
40 -0.1023371851E+03 -0.76047E-07 0.24524E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Apr 8 07:45:49 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 29.00000 down= 29.00000 (real space)
total energy : -0.1023371851E+03 ( -0.51169E+01/ion)
total orbital energy: -0.2907067359E+02 ( -0.10024E+01/electron)
hartree energy : 0.3949908700E+03 ( 0.13620E+02/electron)
exc-corr energy : -0.2804519215E+02 ( -0.96708E+00/electron)
ion-ion energy : 0.3133551523E+03 ( 0.15668E+02/ion)
kinetic (planewave) : 0.7361323247E+02 ( 0.25384E+01/electron)
V_local (planewave) : -0.8516467518E+03 ( -0.29367E+02/electron)
V_nl (planewave) : -0.4604495832E+01 ( -0.15878E+00/electron)
V_Coul (planewave) : 0.7899817399E+03 ( 0.27241E+02/electron)
V_xc. (planewave) : -0.3641439830E+02 ( -0.12557E+01/electron)
Virial Coefficient : -0.1394910978E+01
orbital energies:
-0.2072027E+00 ( -5.638eV)
-0.2262188E+00 ( -6.156eV)
-0.2494899E+00 ( -6.789eV)
-0.2673763E+00 ( -7.276eV)
-0.2745443E+00 ( -7.471eV)
-0.3171334E+00 ( -8.630eV)
-0.3247392E+00 ( -8.837eV)
-0.3386914E+00 ( -9.216eV)
-0.3470745E+00 ( -9.444eV)
-0.3679135E+00 ( -10.012eV)
-0.3753521E+00 ( -10.214eV)
-0.3919813E+00 ( -10.666eV)
-0.3996896E+00 ( -10.876eV)
-0.4128525E+00 ( -11.234eV)
-0.4240171E+00 ( -11.538eV)
-0.4543271E+00 ( -12.363eV)
-0.4645348E+00 ( -12.641eV)
-0.4846500E+00 ( -13.188eV)
-0.5231365E+00 ( -14.235eV)
-0.5434999E+00 ( -14.790eV)
-0.5624976E+00 ( -15.306eV)
-0.5918084E+00 ( -16.104eV)
-0.6542291E+00 ( -17.803eV)
-0.7390784E+00 ( -20.112eV)
-0.8223315E+00 ( -22.377eV)
-0.8667790E+00 ( -23.586eV)
-0.9209215E+00 ( -25.060eV)
-0.9845917E+00 ( -26.792eV)
-0.9986746E+00 ( -27.176eV)
Total PSPW energy : -0.1023371851E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0327, 0.0140, -0.0271 )
spin down ( -0.0327, 0.0140, -0.0271 )
total ( -0.0327, 0.0140, -0.0271 )
ionic ( -0.0687, 0.0071, 0.0013 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -2.0878, -0.3991, 1.6460 ) au
|mu| = 2.6884 au, 6.8328 Debye
Translation force removed: ( 0.00002 0.00004 -0.00002)
============= Ion Gradients =================
Ion Forces:
1 C ( 0.000233 0.000289 -0.000340 )
2 C ( -0.000024 0.000348 0.000463 )
3 C ( -0.001016 -0.000143 -0.000721 )
4 O ( 0.000864 -0.000738 0.000132 )
5 N ( 0.000629 0.000380 0.000406 )
6 C ( -0.000598 -0.000385 0.000566 )
7 C ( -0.000437 -0.000385 0.000760 )
8 O ( -0.000010 0.000210 -0.000467 )
9 O ( 0.000392 0.000056 -0.000343 )
10 N ( -0.000347 0.000517 -0.000401 )
11 H ( 0.000181 -0.000043 0.000305 )
12 H ( -0.000395 -0.000180 0.000281 )
13 H ( 0.000019 0.000068 -0.000179 )
14 H ( -0.000126 -0.000053 0.000097 )
15 H ( -0.000474 -0.000356 -0.000060 )
16 H ( -0.000010 0.000351 0.000298 )
17 H ( 0.000266 -0.000250 -0.000191 )
18 H ( -0.000411 0.000062 0.000064 )
19 H ( 0.000149 -0.000231 0.000199 )
20 H ( -0.000082 -0.000216 0.000199 )
C.O.M. ( 0.000000 0.000000 0.000000 )
===============================================
|F| = 0.293074E-02
|F|/nion = 0.146537E-03
max|Fatom|= 0.125376E-02 ( 0.064eV/Angstrom)
output psi filename:/home/bylaska/SNWC/tntjob_70298/pspw-pbe-C5H10N2O3-70298.movecs
== Timing ==
cputime in seconds
prologue : 0.210283E+02
main loop : 0.448759E+02
epilogue : 0.330179E+01
total : 0.692059E+02
cputime/step: 0.614738E+00 ( 73 evalulations, 31 linesearches)
Time spent doing total step percent
total time : 0.692421E+02 0.948522E+00 100.0 %
i/o time : 0.418534E+01 0.573334E-01 6.0 %
FFTs : 0.964540E+01 0.132129E+00 13.9 %
dot products : 0.271215E+01 0.371528E-01 3.9 %
geodesic : 0.495337E+01 0.678544E-01 7.2 %
fmf_dgemm : 0.420703E+01 0.576305E-01 6.1 %
m_diagonalize : 0.248251E-01 0.340070E-03 0.0 %
exchange correlation : 0.479799E+01 0.657259E-01 6.9 %
local pseudopotentials : 0.737502E+00 0.101028E-01 1.1 %
non-local pseudopotentials : 0.690871E+01 0.946399E-01 10.0 %
structure factors : 0.156479E+00 0.214355E-02 0.2 %
phase factors : 0.145196E-03 0.198899E-05 0.0 %
masking and packing : 0.361014E+01 0.494539E-01 5.2 %
queue fft : 0.152957E+02 0.209530E+00 22.1 %
queue fft (serial) : 0.569421E+01 0.780029E-01 8.2 %
queue fft (message passing): 0.922012E+01 0.126303E+00 13.3 %
non-local psp FFM : 0.195729E+01 0.268121E-01 2.8 %
non-local psp FMF : 0.459268E+01 0.629134E-01 6.6 %
non-local psp FFM A : 0.911648E-01 0.124883E-02 0.1 %
non-local psp FFM B : 0.165515E+01 0.226733E-01 2.4 %
>>> JOB COMPLETED AT Sat Apr 8 07:45:53 2017 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 16 -102.33718513 -4.8D-05 0.00112 0.00018 0.01705 0.06603 2664.6
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 1.53248 0.00022
2 Stretch 1 6 1.53543 0.00040
3 Stretch 1 11 1.08243 -0.00011
4 Stretch 1 12 1.08482 0.00014
5 Stretch 2 3 1.50809 -0.00000
6 Stretch 2 13 1.08258 -0.00023
7 Stretch 2 14 1.08247 -0.00005
8 Stretch 3 4 1.23033 -0.00112
9 Stretch 3 5 1.34822 -0.00002
10 Stretch 5 15 0.99435 -0.00028
11 Stretch 5 16 0.99801 0.00013
12 Stretch 6 7 1.53695 0.00005
13 Stretch 6 10 1.45101 -0.00013
14 Stretch 6 17 1.08327 -0.00004
15 Stretch 7 8 1.20408 -0.00052
16 Stretch 7 9 1.34089 0.00015
17 Stretch 9 18 0.98112 -0.00015
18 Stretch 10 19 1.00771 0.00024
19 Stretch 10 20 1.00433 0.00000
20 Bend 1 2 3 113.15105 0.00032
21 Bend 1 2 13 110.24097 -0.00008
22 Bend 1 2 14 108.64995 -0.00005
23 Bend 1 6 7 110.07880 -0.00014
24 Bend 1 6 10 108.29509 0.00009
25 Bend 1 6 17 108.62205 -0.00004
26 Bend 2 1 6 117.17207 0.00011
27 Bend 2 1 11 110.14050 -0.00008
28 Bend 2 1 12 107.88030 0.00006
29 Bend 2 3 4 122.14081 -0.00024
30 Bend 2 3 5 116.78242 0.00020
31 Bend 3 2 13 106.80894 -0.00016
32 Bend 3 2 14 110.73843 -0.00009
33 Bend 3 5 15 121.93901 -0.00004
34 Bend 3 5 16 118.84847 -0.00006
35 Bend 4 3 5 121.07632 0.00004
36 Bend 6 1 11 106.82318 0.00010
37 Bend 6 1 12 107.69298 -0.00021
38 Bend 6 7 8 122.18315 0.00000
39 Bend 6 7 9 116.30737 -0.00012
40 Bend 6 10 19 108.66160 0.00000
41 Bend 6 10 20 109.98311 0.00013
42 Bend 7 6 10 113.05378 0.00005
43 Bend 7 6 17 108.75951 0.00009
44 Bend 7 9 18 110.75232 0.00017
45 Bend 8 7 9 121.49524 0.00012
46 Bend 10 6 17 107.92415 -0.00006
47 Bend 11 1 12 106.64480 0.00001
48 Bend 13 2 14 107.07620 0.00004
49 Bend 15 5 16 119.20028 0.00010
50 Bend 19 10 20 105.76715 -0.00004
51 Torsion 1 2 3 4 -72.19801 0.00002
52 Torsion 1 2 3 5 107.55875 0.00023
53 Torsion 1 6 7 8 96.42836 0.00002
54 Torsion 1 6 7 9 -82.21742 0.00005
55 Torsion 1 6 10 19 -77.51228 0.00010
56 Torsion 1 6 10 20 167.14740 0.00007
57 Torsion 2 1 6 7 57.30781 -0.00005
58 Torsion 2 1 6 10 -178.63742 -0.00001
59 Torsion 2 1 6 17 -61.67161 -0.00005
60 Torsion 2 3 5 15 -1.13687 -0.00032
61 Torsion 2 3 5 16 -179.85330 -0.00030
62 Torsion 3 2 1 6 56.04675 0.00006
63 Torsion 3 2 1 11 -66.28146 -0.00009
64 Torsion 3 2 1 12 177.68512 -0.00010
65 Torsion 4 3 2 13 49.28416 0.00001
66 Torsion 4 3 2 14 165.54017 -0.00009
67 Torsion 4 3 5 15 178.62265 -0.00010
68 Torsion 4 3 5 16 -0.09378 -0.00008
69 Torsion 5 3 2 13 -130.95909 0.00022
70 Torsion 5 3 2 14 -14.70308 0.00013
71 Torsion 6 1 2 13 -63.48318 0.00010
72 Torsion 6 1 2 14 179.46681 0.00013
73 Torsion 6 7 9 18 1.69054 -0.00013
74 Torsion 7 6 1 11 -178.66770 0.00001
75 Torsion 7 6 1 12 -64.42792 -0.00003
76 Torsion 7 6 10 19 44.74224 0.00002
77 Torsion 7 6 10 20 -70.59808 -0.00000
78 Torsion 8 7 6 10 -24.82318 -0.00003
79 Torsion 8 7 6 17 -144.67634 -0.00004
80 Torsion 8 7 9 18 -176.96531 -0.00011
81 Torsion 9 7 6 10 156.53103 -0.00001
82 Torsion 9 7 6 17 36.67787 -0.00002
83 Torsion 10 6 1 11 -54.61292 0.00004
84 Torsion 10 6 1 12 59.62686 -0.00000
85 Torsion 11 1 2 13 174.18861 -0.00005
86 Torsion 11 1 2 14 57.13860 -0.00002
87 Torsion 11 1 6 17 62.35289 0.00000
88 Torsion 12 1 2 13 58.15519 -0.00005
89 Torsion 12 1 2 14 -58.89482 -0.00002
90 Torsion 12 1 6 17 176.59267 -0.00004
91 Torsion 17 6 10 19 165.07331 0.00012
92 Torsion 17 6 10 20 49.73299 0.00010
****************************************************
* *
* 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 Apr 8 07:45:53 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/SNWC/tntjob_70298/pspw-pbe-C5H10N2O3-70298.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
3: 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
aperiodic cutoff radius : 1.000
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
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 5 O : 3 N : 2 H : 10
number of electrons: spin up= 29 ( 29 per task) down= 29 ( 29 per task) (Fourier space)
number of orbitals : spin up= 29 ( 29 per task) down= 29 ( 29 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Sat Apr 8 07:46:14 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1023370435E+03 -0.63067E-04 0.27003E-02
20 -0.1023372006E+03 -0.28890E-05 0.69583E-05
30 -0.1023372092E+03 -0.21029E-06 0.38461E-06
40 -0.1023372097E+03 -0.84258E-07 0.10295E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Apr 8 07:47:00 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 29.00000 down= 29.00000 (real space)
total energy : -0.1023372097E+03 ( -0.51169E+01/ion)
total orbital energy: -0.2907104817E+02 ( -0.10024E+01/electron)
hartree energy : 0.3950183653E+03 ( 0.13621E+02/electron)
exc-corr energy : -0.2804530918E+02 ( -0.96708E+00/electron)
ion-ion energy : 0.3133829545E+03 ( 0.15669E+02/ion)
kinetic (planewave) : 0.7361334134E+02 ( 0.25384E+01/electron)
V_local (planewave) : -0.8517023218E+03 ( -0.29369E+02/electron)
V_nl (planewave) : -0.4604239830E+01 ( -0.15877E+00/electron)
V_Coul (planewave) : 0.7900367306E+03 ( 0.27243E+02/electron)
V_xc. (planewave) : -0.3641455848E+02 ( -0.12557E+01/electron)
Virial Coefficient : -0.1394915482E+01
orbital energies:
-0.2071261E+00 ( -5.636eV)
-0.2259335E+00 ( -6.148eV)
-0.2496020E+00 ( -6.792eV)
-0.2672820E+00 ( -7.273eV)
-0.2745899E+00 ( -7.472eV)
-0.3174488E+00 ( -8.638eV)
-0.3247615E+00 ( -8.837eV)
-0.3385777E+00 ( -9.213eV)
-0.3471786E+00 ( -9.447eV)
-0.3679232E+00 ( -10.012eV)
-0.3754501E+00 ( -10.217eV)
-0.3919955E+00 ( -10.667eV)
-0.3994525E+00 ( -10.870eV)
-0.4128424E+00 ( -11.234eV)
-0.4239918E+00 ( -11.537eV)
-0.4543444E+00 ( -12.363eV)
-0.4646857E+00 ( -12.645eV)
-0.4846643E+00 ( -13.188eV)
-0.5232252E+00 ( -14.238eV)
-0.5433472E+00 ( -14.785eV)
-0.5626602E+00 ( -15.311eV)
-0.5918920E+00 ( -16.106eV)
-0.6542408E+00 ( -17.803eV)
-0.7392106E+00 ( -20.115eV)
-0.8222194E+00 ( -22.374eV)
-0.8669698E+00 ( -23.592eV)
-0.9208328E+00 ( -25.057eV)
-0.9843888E+00 ( -26.787eV)
-0.9986874E+00 ( -27.176eV)
Total PSPW energy : -0.1023372097E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0313, 0.0140, -0.0280 )
spin down ( -0.0313, 0.0140, -0.0280 )
total ( -0.0313, 0.0140, -0.0280 )
ionic ( -0.0674, 0.0072, 0.0004 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -2.0931, -0.3949, 1.6494 ) au
|mu| = 2.6940 au, 6.8470 Debye
output psi filename:/home/bylaska/SNWC/tntjob_70298/pspw-pbe-C5H10N2O3-70298.movecs
== Timing ==
cputime in seconds
prologue : 0.210205E+02
main loop : 0.461432E+02
epilogue : 0.427750E+01
total : 0.714412E+02
cputime/step: 0.584091E+00 ( 79 evalulations, 34 linesearches)
Time spent doing total step percent
total time : 0.714759E+02 0.904758E+00 100.0 %
i/o time : 0.515233E+01 0.652193E-01 7.2 %
FFTs : 0.998856E+01 0.126438E+00 14.0 %
dot products : 0.264361E+01 0.334634E-01 3.7 %
geodesic : 0.535383E+01 0.677700E-01 7.5 %
fmf_dgemm : 0.461270E+01 0.583887E-01 6.5 %
m_diagonalize : 0.275555E-01 0.348803E-03 0.0 %
exchange correlation : 0.489328E+01 0.619403E-01 6.8 %
local pseudopotentials : 0.310888E+00 0.393529E-02 0.4 %
non-local pseudopotentials : 0.729232E+01 0.923079E-01 10.2 %
structure factors : 0.163696E+00 0.207211E-02 0.2 %
phase factors : 0.139952E-03 0.177154E-05 0.0 %
masking and packing : 0.364120E+01 0.460911E-01 5.1 %
queue fft : 0.155334E+02 0.196626E+00 21.7 %
queue fft (serial) : 0.616137E+01 0.779920E-01 8.6 %
queue fft (message passing): 0.895954E+01 0.113412E+00 12.5 %
non-local psp FFM : 0.208835E+01 0.264348E-01 2.9 %
non-local psp FMF : 0.496591E+01 0.628596E-01 6.9 %
non-local psp FFM A : 0.100422E+00 0.127117E-02 0.1 %
non-local psp FFM B : 0.179391E+01 0.227077E-01 2.5 %
>>> JOB COMPLETED AT Sat Apr 8 07:47:04 2017 <<<
Line search:
step= 1.00 grad=-3.9D-05 hess= 1.5D-05 energy= -102.337210 mode=downhill
new step= 1.33 predicted energy= -102.337211
--------
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 -0.88884742 1.03111166 0.09218835
2 C 6.0000 -1.58273184 -0.31823138 -0.12082597
3 C 6.0000 -1.18569021 -1.35116238 0.90274206
4 O 8.0000 -0.07504185 -1.88253835 0.90290361
5 N 7.0000 -2.10536534 -1.65799435 1.83901237
6 C 6.0000 0.64566558 1.03209767 0.12967724
7 C 6.0000 1.21007776 0.43674270 -1.17024459
8 O 8.0000 1.56778898 1.12758922 -2.08901857
9 O 8.0000 1.26137347 -0.90096015 -1.24043502
10 N 7.0000 1.09394385 2.39135481 0.37113204
11 H 1.0000 -1.22255086 1.47874791 1.01971902
12 H 1.0000 -1.20127015 1.69800110 -0.70373963
13 H 1.0000 -1.32906856 -0.72313388 -1.09255888
14 H 1.0000 -2.65376620 -0.15979015 -0.11248733
15 H 1.0000 -2.99900109 -1.22250051 1.86140346
16 H 1.0000 -1.87222540 -2.32635602 2.54244269
17 H 1.0000 0.97734352 0.42173533 0.96081852
18 H 1.0000 0.89052883 -1.30519439 -0.42641405
19 H 1.0000 1.02449781 2.91360646 -0.48735214
20 H 1.0000 2.06771631 2.39164394 0.61591733
Atomic Mass
-----------
C 12.000000
O 15.994910
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 569.9090275476
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-4.1081476261 0.0687072952 -1.4407600772
****************************************************
* *
* 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 Apr 8 07:47:05 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/SNWC/tntjob_70298/pspw-pbe-C5H10N2O3-70298.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
3: 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
aperiodic cutoff radius : 1.000
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
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 5 O : 3 N : 2 H : 10
number of electrons: spin up= 29 ( 29 per task) down= 29 ( 29 per task) (Fourier space)
number of orbitals : spin up= 29 ( 29 per task) down= 29 ( 29 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Sat Apr 8 07:47:26 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1023371939E+03 -0.68578E-05 0.29224E-03
20 -0.1023372112E+03 -0.34950E-06 0.78385E-06
30 -0.1023372121E+03 -0.81047E-07 0.34772E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Apr 8 07:48:01 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 29.00000 down= 29.00000 (real space)
total energy : -0.1023372121E+03 ( -0.51169E+01/ion)
total orbital energy: -0.2907107903E+02 ( -0.10025E+01/electron)
hartree energy : 0.3950277960E+03 ( 0.13622E+02/electron)
exc-corr energy : -0.2804534950E+02 ( -0.96708E+00/electron)
ion-ion energy : 0.3133923983E+03 ( 0.15670E+02/ion)
kinetic (planewave) : 0.7361338455E+02 ( 0.25384E+01/electron)
V_local (planewave) : -0.8517212809E+03 ( -0.29370E+02/electron)
V_nl (planewave) : -0.4604160579E+01 ( -0.15876E+00/electron)
V_Coul (planewave) : 0.7900555920E+03 ( 0.27243E+02/electron)
V_xc. (planewave) : -0.3641461410E+02 ( -0.12557E+01/electron)
Virial Coefficient : -0.1394915669E+01
orbital energies:
-0.2071054E+00 ( -5.636eV)
-0.2258415E+00 ( -6.146eV)
-0.2496360E+00 ( -6.793eV)
-0.2672494E+00 ( -7.272eV)
-0.2746006E+00 ( -7.472eV)
-0.3175496E+00 ( -8.641eV)
-0.3247682E+00 ( -8.837eV)
-0.3385382E+00 ( -9.212eV)
-0.3472098E+00 ( -9.448eV)
-0.3679253E+00 ( -10.012eV)
-0.3754786E+00 ( -10.217eV)
-0.3919999E+00 ( -10.667eV)
-0.3993695E+00 ( -10.867eV)
-0.4128362E+00 ( -11.234eV)
-0.4239832E+00 ( -11.537eV)
-0.4543503E+00 ( -12.364eV)
-0.4647324E+00 ( -12.646eV)
-0.4846700E+00 ( -13.189eV)
-0.5232513E+00 ( -14.239eV)
-0.5432957E+00 ( -14.784eV)
-0.5627103E+00 ( -15.312eV)
-0.5919179E+00 ( -16.107eV)
-0.6542432E+00 ( -17.803eV)
-0.7392504E+00 ( -20.116eV)
-0.8221858E+00 ( -22.373eV)
-0.8670274E+00 ( -23.593eV)
-0.9208037E+00 ( -25.057eV)
-0.9843184E+00 ( -26.785eV)
-0.9986913E+00 ( -27.176eV)
Total PSPW energy : -0.1023372121E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0309, 0.0140, -0.0283 )
spin down ( -0.0309, 0.0140, -0.0283 )
total ( -0.0309, 0.0140, -0.0283 )
ionic ( -0.0670, 0.0072, 0.0001 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -2.0947, -0.3937, 1.6505 ) au
|mu| = 2.6958 au, 6.8515 Debye
Translation force removed: ( -0.00004 0.00004 0.00002)
============= Ion Gradients =================
Ion Forces:
1 C ( 0.000551 0.000066 0.000262 )
2 C ( -0.000078 0.000312 -0.000258 )
3 C ( -0.000016 0.000151 -0.000164 )
4 O ( -0.000355 -0.000362 -0.000370 )
5 N ( 0.000570 -0.000363 0.000456 )
6 C ( 0.000235 0.000108 0.000088 )
7 C ( -0.000273 -0.000091 0.000476 )
8 O ( 0.000038 0.000684 -0.000648 )
9 O ( -0.000007 -0.000413 0.000231 )
10 N ( -0.000525 0.000144 0.000107 )
11 H ( 0.000095 -0.000081 0.000150 )
12 H ( -0.000269 -0.000137 -0.000049 )
13 H ( 0.000150 0.000220 -0.000093 )
14 H ( 0.000031 -0.000306 0.000109 )
15 H ( -0.000362 -0.000296 -0.000102 )
16 H ( -0.000019 0.000139 0.000199 )
17 H ( -0.000272 -0.000383 -0.000051 )
18 H ( -0.000009 0.000072 -0.000126 )
19 H ( 0.000308 -0.000271 -0.000120 )
20 H ( 0.000116 0.000029 0.000012 )
C.O.M. ( -0.000000 0.000000 0.000000 )
===============================================
|F| = 0.212335E-02
|F|/nion = 0.106167E-03
max|Fatom|= 0.943058E-03 ( 0.048eV/Angstrom)
output psi filename:/home/bylaska/SNWC/tntjob_70298/pspw-pbe-C5H10N2O3-70298.movecs
== Timing ==
cputime in seconds
prologue : 0.210269E+02
main loop : 0.357916E+02
epilogue : 0.335404E+01
total : 0.601725E+02
cputime/step: 0.596526E+00 ( 60 evalulations, 26 linesearches)
Time spent doing total step percent
total time : 0.602076E+02 0.100346E+01 100.0 %
i/o time : 0.422641E+01 0.704401E-01 7.0 %
FFTs : 0.759969E+01 0.126661E+00 12.6 %
dot products : 0.216661E+01 0.361101E-01 3.6 %
geodesic : 0.408096E+01 0.680160E-01 6.8 %
fmf_dgemm : 0.352172E+01 0.586953E-01 5.8 %
m_diagonalize : 0.213389E-01 0.355649E-03 0.0 %
exchange correlation : 0.371516E+01 0.619194E-01 6.2 %
local pseudopotentials : 0.737427E+00 0.122905E-01 1.2 %
non-local pseudopotentials : 0.569092E+01 0.948487E-01 9.5 %
structure factors : 0.129543E+00 0.215905E-02 0.2 %
phase factors : 0.136851E-03 0.228085E-05 0.0 %
masking and packing : 0.277752E+01 0.462921E-01 4.6 %
queue fft : 0.117794E+02 0.196323E+00 19.6 %
queue fft (serial) : 0.467352E+01 0.778920E-01 7.8 %
queue fft (message passing): 0.679000E+01 0.113167E+00 11.3 %
non-local psp FFM : 0.159117E+01 0.265195E-01 2.6 %
non-local psp FMF : 0.377910E+01 0.629850E-01 6.3 %
non-local psp FFM A : 0.746843E-01 0.124474E-02 0.1 %
non-local psp FFM B : 0.135553E+01 0.225922E-01 2.3 %
>>> JOB COMPLETED AT Sat Apr 8 07:48:05 2017 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 17 -102.33721213 -2.7D-05 0.00089 0.00015 0.01098 0.04126 2796.7
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 1.53218 -0.00011
2 Stretch 1 6 1.53497 0.00022
3 Stretch 1 11 1.08261 -0.00003
4 Stretch 1 12 1.08437 -0.00009
5 Stretch 2 3 1.50741 -0.00020
6 Stretch 2 13 1.08285 -0.00005
7 Stretch 2 14 1.08272 0.00008
8 Stretch 3 4 1.23122 0.00020
9 Stretch 3 5 1.34779 -0.00041
10 Stretch 5 15 0.99435 -0.00027
11 Stretch 5 16 0.99794 0.00002
12 Stretch 6 7 1.53714 0.00021
13 Stretch 6 10 1.45149 0.00004
14 Stretch 6 17 1.08321 -0.00007
15 Stretch 7 8 1.20390 -0.00089
16 Stretch 7 9 1.34052 -0.00032
17 Stretch 9 18 0.98161 0.00008
18 Stretch 10 19 1.00726 -0.00000
19 Stretch 10 20 1.00407 -0.00010
20 Bend 1 2 3 112.94076 -0.00008
21 Bend 1 2 13 110.36356 0.00011
22 Bend 1 2 14 108.54448 -0.00006
23 Bend 1 6 7 110.25326 -0.00009
24 Bend 1 6 10 108.26494 0.00003
25 Bend 1 6 17 108.93437 0.00012
26 Bend 2 1 6 117.17436 -0.00014
27 Bend 2 1 11 110.09972 -0.00004
28 Bend 2 1 12 108.00429 0.00020
29 Bend 2 3 4 122.23730 0.00014
30 Bend 2 3 5 116.61329 -0.00029
31 Bend 3 2 13 106.94303 -0.00004
32 Bend 3 2 14 110.82994 0.00010
33 Bend 3 5 15 121.94985 -0.00000
34 Bend 3 5 16 118.86312 -0.00010
35 Bend 4 3 5 121.14397 0.00015
36 Bend 6 1 11 106.67586 0.00013
37 Bend 6 1 12 107.79192 -0.00011
38 Bend 6 7 8 122.15650 0.00001
39 Bend 6 7 9 116.41233 0.00018
40 Bend 6 10 19 108.81231 0.00020
41 Bend 6 10 20 109.89791 -0.00006
42 Bend 7 6 10 112.95310 0.00008
43 Bend 7 6 17 108.55462 0.00001
44 Bend 7 9 18 110.67475 0.00006
45 Bend 8 7 9 121.41974 -0.00019
46 Bend 10 6 17 107.78603 -0.00014
47 Bend 11 1 12 106.60427 -0.00004
48 Bend 13 2 14 107.05905 -0.00003
49 Bend 15 5 16 119.17056 0.00010
50 Bend 19 10 20 105.93230 0.00004
51 Torsion 1 2 3 4 -72.33453 0.00005
52 Torsion 1 2 3 5 106.82564 0.00004
53 Torsion 1 6 7 8 96.83502 0.00002
54 Torsion 1 6 7 9 -81.95090 0.00003
55 Torsion 1 6 10 19 -77.76635 0.00016
56 Torsion 1 6 10 20 166.65751 0.00004
57 Torsion 2 1 6 7 57.33422 0.00006
58 Torsion 2 1 6 10 -178.64374 0.00012
59 Torsion 2 1 6 17 -61.68879 0.00004
60 Torsion 2 3 5 15 -0.45840 -0.00015
61 Torsion 2 3 5 16 -178.96922 -0.00013
62 Torsion 3 2 1 6 56.05508 0.00005
63 Torsion 3 2 1 11 -66.04110 0.00001
64 Torsion 3 2 1 12 177.92570 -0.00003
65 Torsion 4 3 2 13 49.26298 0.00011
66 Torsion 4 3 2 14 165.62358 0.00010
67 Torsion 4 3 5 15 178.71161 -0.00016
68 Torsion 4 3 5 16 0.20079 -0.00013
69 Torsion 5 3 2 13 -131.57684 0.00010
70 Torsion 5 3 2 14 -15.21625 0.00010
71 Torsion 6 1 2 13 -63.59129 0.00007
72 Torsion 6 1 2 14 179.37186 0.00008
73 Torsion 6 7 9 18 1.70975 -0.00001
74 Torsion 7 6 1 11 -178.81483 0.00002
75 Torsion 7 6 1 12 -64.64647 -0.00002
76 Torsion 7 6 10 19 44.62204 0.00012
77 Torsion 7 6 10 20 -70.95411 -0.00000
78 Torsion 8 7 6 10 -24.43410 -0.00001
79 Torsion 8 7 6 17 -143.91080 0.00012
80 Torsion 8 7 9 18 -177.08580 -0.00000
81 Torsion 9 7 6 10 156.77999 -0.00000
82 Torsion 9 7 6 17 37.30328 0.00012
83 Torsion 10 6 1 11 -54.79279 0.00008
84 Torsion 10 6 1 12 59.37557 0.00004
85 Torsion 11 1 2 13 174.31253 0.00003
86 Torsion 11 1 2 14 57.27568 0.00004
87 Torsion 11 1 6 17 62.16216 -0.00001
88 Torsion 12 1 2 13 58.27932 -0.00001
89 Torsion 12 1 2 14 -58.75753 -0.00000
90 Torsion 12 1 6 17 176.33052 -0.00004
91 Torsion 17 6 10 19 164.54104 0.00008
92 Torsion 17 6 10 20 48.96490 -0.00004
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Sat Apr 8 07:48:05 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/SNWC/tntjob_70298/pspw-pbe-C5H10N2O3-70298.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
3: 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
aperiodic cutoff radius : 1.000
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
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 5 O : 3 N : 2 H : 10
number of electrons: spin up= 29 ( 29 per task) down= 29 ( 29 per task) (Fourier space)
number of orbitals : spin up= 29 ( 29 per task) down= 29 ( 29 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Sat Apr 8 07:48:26 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1023372084E+03 -0.74591E-05 0.23070E-03
20 -0.1023372269E+03 -0.32160E-06 0.73779E-06
30 -0.1023372277E+03 -0.81446E-07 0.73301E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Apr 8 07:49:00 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 29.00000 down= 29.00000 (real space)
total energy : -0.1023372277E+03 ( -0.51169E+01/ion)
total orbital energy: -0.2907061111E+02 ( -0.10024E+01/electron)
hartree energy : 0.3950212765E+03 ( 0.13621E+02/electron)
exc-corr energy : -0.2804464880E+02 ( -0.96706E+00/electron)
ion-ion energy : 0.3133856051E+03 ( 0.15669E+02/ion)
kinetic (planewave) : 0.7361004220E+02 ( 0.25383E+01/electron)
V_local (planewave) : -0.8517062782E+03 ( -0.29369E+02/electron)
V_nl (planewave) : -0.4603224565E+01 ( -0.15873E+00/electron)
V_Coul (planewave) : 0.7900425531E+03 ( 0.27243E+02/electron)
V_xc. (planewave) : -0.3641370363E+02 ( -0.12556E+01/electron)
Virial Coefficient : -0.1394927244E+01
orbital energies:
-0.2071686E+00 ( -5.637eV)
-0.2257275E+00 ( -6.142eV)
-0.2496641E+00 ( -6.794eV)
-0.2672489E+00 ( -7.272eV)
-0.2746027E+00 ( -7.472eV)
-0.3177534E+00 ( -8.647eV)
-0.3247029E+00 ( -8.836eV)
-0.3384875E+00 ( -9.211eV)
-0.3471732E+00 ( -9.447eV)
-0.3679660E+00 ( -10.013eV)
-0.3755185E+00 ( -10.218eV)
-0.3920630E+00 ( -10.669eV)
-0.3992717E+00 ( -10.865eV)
-0.4127488E+00 ( -11.232eV)
-0.4241505E+00 ( -11.542eV)
-0.4542748E+00 ( -12.362eV)
-0.4646919E+00 ( -12.645eV)
-0.4847995E+00 ( -13.192eV)
-0.5230902E+00 ( -14.234eV)
-0.5432916E+00 ( -14.784eV)
-0.5626866E+00 ( -15.312eV)
-0.5919655E+00 ( -16.108eV)
-0.6542674E+00 ( -17.804eV)
-0.7392749E+00 ( -20.117eV)
-0.8221472E+00 ( -22.372eV)
-0.8668962E+00 ( -23.590eV)
-0.9207122E+00 ( -25.054eV)
-0.9842937E+00 ( -26.784eV)
-0.9986668E+00 ( -27.175eV)
Total PSPW energy : -0.1023372277E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0310, 0.0142, -0.0290 )
spin down ( -0.0310, 0.0142, -0.0290 )
total ( -0.0310, 0.0142, -0.0290 )
ionic ( -0.0671, 0.0074, -0.0005 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -2.0927, -0.3974, 1.6552 ) au
|mu| = 2.6976 au, 6.8562 Debye
output psi filename:/home/bylaska/SNWC/tntjob_70298/pspw-pbe-C5H10N2O3-70298.movecs
== Timing ==
cputime in seconds
prologue : 0.210373E+02
main loop : 0.345085E+02
epilogue : 0.303522E+01
total : 0.585810E+02
cputime/step: 0.584890E+00 ( 59 evalulations, 25 linesearches)
Time spent doing total step percent
total time : 0.586154E+02 0.993482E+00 100.0 %
i/o time : 0.391791E+01 0.664052E-01 6.7 %
FFTs : 0.748167E+01 0.126808E+00 12.8 %
dot products : 0.197450E+01 0.334662E-01 3.4 %
geodesic : 0.392204E+01 0.664753E-01 6.7 %
fmf_dgemm : 0.338069E+01 0.572998E-01 5.8 %
m_diagonalize : 0.202877E-01 0.343860E-03 0.0 %
exchange correlation : 0.366036E+01 0.620401E-01 6.2 %
local pseudopotentials : 0.310019E+00 0.525456E-02 0.5 %
non-local pseudopotentials : 0.545000E+01 0.923728E-01 9.3 %
structure factors : 0.121613E+00 0.206124E-02 0.2 %
phase factors : 0.144004E-03 0.244074E-05 0.0 %
masking and packing : 0.274347E+01 0.464996E-01 4.7 %
queue fft : 0.115875E+02 0.196399E+00 19.8 %
queue fft (serial) : 0.459964E+01 0.779600E-01 7.8 %
queue fft (message passing): 0.667744E+01 0.113177E+00 11.4 %
non-local psp FFM : 0.156416E+01 0.265113E-01 2.7 %
non-local psp FMF : 0.370965E+01 0.628754E-01 6.3 %
non-local psp FFM A : 0.744933E-01 0.126260E-02 0.1 %
non-local psp FFM B : 0.133677E+01 0.226570E-01 2.3 %
>>> JOB COMPLETED AT Sat Apr 8 07:49:04 2017 <<<
Line search:
step= 1.00 grad=-2.0D-05 hess= 4.8D-06 energy= -102.337228 mode=downhill
new step= 2.13 predicted energy= -102.337234
--------
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 -0.88993689 1.03127084 0.09340645
2 C 6.0000 -1.58428444 -0.31743222 -0.12275472
3 C 6.0000 -1.18756451 -1.35286595 0.89895300
4 O 8.0000 -0.07611875 -1.88332037 0.89945214
5 N 7.0000 -2.10442799 -1.66102434 1.83843942
6 C 6.0000 0.64397057 1.03311256 0.12916407
7 C 6.0000 1.21086490 0.43749132 -1.16861257
8 O 8.0000 1.56958130 1.12977414 -2.08753741
9 O 8.0000 1.26356192 -0.90003905 -1.23828034
10 N 7.0000 1.09187559 2.39399838 0.36386126
11 H 1.0000 -1.21916606 1.47562836 1.02432251
12 H 1.0000 -1.20869187 1.69961712 -0.69849306
13 H 1.0000 -1.33125167 -0.71820113 -1.09674113
14 H 1.0000 -2.65526617 -0.15956768 -0.11172328
15 H 1.0000 -3.00032027 -1.22834290 1.86240966
16 H 1.0000 -1.86735347 -2.32173731 2.54761025
17 H 1.0000 0.97614963 0.42351759 0.96079903
18 H 1.0000 0.88915584 -1.30344720 -0.42515758
19 H 1.0000 1.04237006 2.90260988 -0.50381581
20 H 1.0000 2.06022947 2.39372718 0.62957864
Atomic Mass
-----------
C 12.000000
O 15.994910
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 569.8793670154
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-4.1338092283 0.1046894387 -1.5592007227
****************************************************
* *
* 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 Apr 8 07:49:04 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/SNWC/tntjob_70298/pspw-pbe-C5H10N2O3-70298.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
3: 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
aperiodic cutoff radius : 1.000
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
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 5 O : 3 N : 2 H : 10
number of electrons: spin up= 29 ( 29 per task) down= 29 ( 29 per task) (Fourier space)
number of orbitals : spin up= 29 ( 29 per task) down= 29 ( 29 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Sat Apr 8 07:49:25 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1023372084E+03 -0.95123E-05 0.29408E-03
20 -0.1023372323E+03 -0.43123E-06 0.96424E-06
30 -0.1023372333E+03 -0.83442E-07 0.11525E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Apr 8 07:50:00 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 29.00000 down= 29.00000 (real space)
total energy : -0.1023372333E+03 ( -0.51169E+01/ion)
total orbital energy: -0.2906995555E+02 ( -0.10024E+01/electron)
hartree energy : 0.3950142333E+03 ( 0.13621E+02/electron)
exc-corr energy : -0.2804387649E+02 ( -0.96703E+00/electron)
ion-ion energy : 0.3133781312E+03 ( 0.15669E+02/ion)
kinetic (planewave) : 0.7360635346E+02 ( 0.25382E+01/electron)
V_local (planewave) : -0.8516898835E+03 ( -0.29369E+02/electron)
V_nl (planewave) : -0.4602191398E+01 ( -0.15870E+00/electron)
V_Coul (planewave) : 0.7900284667E+03 ( 0.27242E+02/electron)
V_xc. (planewave) : -0.3641270079E+02 ( -0.12556E+01/electron)
Virial Coefficient : -0.1394938129E+01
orbital energies:
-0.2072327E+00 ( -5.639eV)
-0.2255984E+00 ( -6.139eV)
-0.2496953E+00 ( -6.795eV)
-0.2672468E+00 ( -7.272eV)
-0.2746028E+00 ( -7.472eV)
-0.3179764E+00 ( -8.653eV)
-0.3246298E+00 ( -8.834eV)
-0.3384256E+00 ( -9.209eV)
-0.3471275E+00 ( -9.446eV)
-0.3680103E+00 ( -10.014eV)
-0.3755627E+00 ( -10.220eV)
-0.3921336E+00 ( -10.671eV)
-0.3991615E+00 ( -10.862eV)
-0.4126468E+00 ( -11.229eV)
-0.4243376E+00 ( -11.547eV)
-0.4541860E+00 ( -12.359eV)
-0.4646428E+00 ( -12.644eV)
-0.4849450E+00 ( -13.196eV)
-0.5229036E+00 ( -14.229eV)
-0.5432854E+00 ( -14.784eV)
-0.5626582E+00 ( -15.311eV)
-0.5920175E+00 ( -16.110eV)
-0.6542925E+00 ( -17.804eV)
-0.7392994E+00 ( -20.118eV)
-0.8221013E+00 ( -22.371eV)
-0.8667437E+00 ( -23.585eV)
-0.9206088E+00 ( -25.051eV)
-0.9842662E+00 ( -26.783eV)
-0.9986394E+00 ( -27.175eV)
Total PSPW energy : -0.1023372333E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0312, 0.0145, -0.0299 )
spin down ( -0.0312, 0.0145, -0.0299 )
total ( -0.0312, 0.0145, -0.0299 )
ionic ( -0.0672, 0.0076, -0.0012 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -2.0902, -0.4014, 1.6610 ) au
|mu| = 2.6998 au, 6.8619 Debye
Translation force removed: ( -0.00014 0.00002 0.00010)
============= Ion Gradients =================
Ion Forces:
1 C ( 0.000110 -0.000062 0.000657 )
2 C ( -0.000157 -0.000234 -0.000100 )
3 C ( 0.000609 -0.000076 0.000481 )
4 O ( -0.000401 -0.000116 -0.000731 )
5 N ( -0.000249 0.000582 -0.000036 )
6 C ( 0.000745 0.000272 -0.000328 )
7 C ( 0.000117 0.000456 -0.001005 )
8 O ( -0.000231 -0.000417 0.000442 )
9 O ( -0.000092 -0.000033 0.000063 )
10 N ( -0.000389 -0.000170 0.000761 )
11 H ( -0.000070 -0.000120 -0.000090 )
12 H ( 0.000256 0.000090 -0.000192 )
13 H ( 0.000169 0.000153 0.000114 )
14 H ( 0.000070 -0.000155 -0.000129 )
15 H ( 0.000375 -0.000389 -0.000272 )
16 H ( 0.000367 -0.000085 -0.000126 )
17 H ( -0.000185 -0.000098 -0.000059 )
18 H ( 0.000153 -0.000066 -0.000220 )
19 H ( 0.000447 0.000058 -0.000345 )
20 H ( 0.000130 0.000119 -0.000179 )
C.O.M. ( -0.000000 0.000000 0.000000 )
===============================================
|F| = 0.258847E-02
|F|/nion = 0.129424E-03
max|Fatom|= 0.110978E-02 ( 0.057eV/Angstrom)
output psi filename:/home/bylaska/SNWC/tntjob_70298/pspw-pbe-C5H10N2O3-70298.movecs
== Timing ==
cputime in seconds
prologue : 0.210304E+02
main loop : 0.357897E+02
epilogue : 0.309308E+01
total : 0.599132E+02
cputime/step: 0.596496E+00 ( 60 evalulations, 26 linesearches)
Time spent doing total step percent
total time : 0.599481E+02 0.999135E+00 100.0 %
i/o time : 0.396770E+01 0.661283E-01 6.6 %
FFTs : 0.759869E+01 0.126645E+00 12.7 %
dot products : 0.216220E+01 0.360366E-01 3.6 %
geodesic : 0.405960E+01 0.676601E-01 6.8 %
fmf_dgemm : 0.349776E+01 0.582959E-01 5.8 %
m_diagonalize : 0.208373E-01 0.347288E-03 0.0 %
exchange correlation : 0.372825E+01 0.621376E-01 6.2 %
local pseudopotentials : 0.738075E+00 0.123013E-01 1.2 %
non-local pseudopotentials : 0.568385E+01 0.947308E-01 9.5 %
structure factors : 0.128725E+00 0.214542E-02 0.2 %
phase factors : 0.147104E-03 0.245174E-05 0.0 %
masking and packing : 0.276992E+01 0.461653E-01 4.6 %
queue fft : 0.117836E+02 0.196393E+00 19.7 %
queue fft (serial) : 0.467271E+01 0.778785E-01 7.8 %
queue fft (message passing): 0.679552E+01 0.113259E+00 11.3 %
non-local psp FFM : 0.158640E+01 0.264399E-01 2.6 %
non-local psp FMF : 0.377908E+01 0.629847E-01 6.3 %
non-local psp FFM A : 0.754236E-01 0.125706E-02 0.1 %
non-local psp FFM B : 0.135154E+01 0.225257E-01 2.3 %
>>> JOB COMPLETED AT Sat Apr 8 07:50:04 2017 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 18 -102.33723335 -2.1D-05 0.00075 0.00014 0.00914 0.03376 2915.8
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 1.53227 -0.00009
2 Stretch 1 6 1.53433 -0.00001
3 Stretch 1 11 1.08280 0.00006
4 Stretch 1 12 1.08416 -0.00014
5 Stretch 2 3 1.50778 0.00027
6 Stretch 2 13 1.08319 0.00018
7 Stretch 2 14 1.08261 0.00002
8 Stretch 3 4 1.23154 0.00042
9 Stretch 3 5 1.34842 0.00027
10 Stretch 5 15 0.99519 0.00036
11 Stretch 5 16 0.99783 -0.00004
12 Stretch 6 7 1.53635 -0.00018
13 Stretch 6 10 1.45180 -0.00008
14 Stretch 6 17 1.08331 0.00004
15 Stretch 7 8 1.20514 0.00075
16 Stretch 7 9 1.34038 -0.00013
17 Stretch 9 18 0.98188 0.00006
18 Stretch 10 19 1.00698 -0.00031
19 Stretch 10 20 1.00415 0.00002
20 Bend 1 2 3 112.93168 0.00016
21 Bend 1 2 13 110.28322 -0.00005
22 Bend 1 2 14 108.57199 -0.00006
23 Bend 1 6 7 110.41007 0.00017
24 Bend 1 6 10 108.25982 -0.00001
25 Bend 1 6 17 108.89075 0.00006
26 Bend 2 1 6 117.21760 0.00008
27 Bend 2 1 11 110.16462 0.00004
28 Bend 2 1 12 107.83874 -0.00006
29 Bend 2 3 4 122.24375 0.00018
30 Bend 2 3 5 116.75369 0.00001
31 Bend 3 2 13 107.08344 0.00001
32 Bend 3 2 14 110.70290 -0.00009
33 Bend 3 5 15 121.97367 -0.00002
34 Bend 3 5 16 119.00906 0.00011
35 Bend 4 3 5 120.99281 -0.00019
36 Bend 6 1 11 106.46578 -0.00010
37 Bend 6 1 12 108.07216 0.00005
38 Bend 6 7 8 122.08856 -0.00009
39 Bend 6 7 9 116.44092 0.00010
40 Bend 6 10 19 108.60219 0.00005
41 Bend 6 10 20 109.87963 -0.00010
42 Bend 7 6 10 112.71376 -0.00019
43 Bend 7 6 17 108.49182 -0.00004
44 Bend 7 9 18 110.60635 -0.00010
45 Bend 8 7 9 121.45894 -0.00002
46 Bend 10 6 17 107.98529 0.00002
47 Bend 11 1 12 106.59429 -0.00001
48 Bend 13 2 14 107.10990 0.00002
49 Bend 15 5 16 118.98937 -0.00009
50 Bend 19 10 20 105.99540 0.00012
51 Torsion 1 2 3 4 -72.22681 0.00010
52 Torsion 1 2 3 5 106.64700 0.00004
53 Torsion 1 6 7 8 96.88849 -0.00003
54 Torsion 1 6 7 9 -81.88988 -0.00004
55 Torsion 1 6 10 19 -79.20488 0.00009
56 Torsion 1 6 10 20 165.27177 -0.00002
57 Torsion 2 1 6 7 57.10033 0.00008
58 Torsion 2 1 6 10 -179.07816 -0.00005
59 Torsion 2 1 6 17 -61.91282 0.00000
60 Torsion 2 3 5 15 -0.10622 -0.00009
61 Torsion 2 3 5 16 -178.16472 -0.00001
62 Torsion 3 2 1 6 56.14825 0.00004
63 Torsion 3 2 1 11 -65.75040 0.00009
64 Torsion 3 2 1 12 178.28699 0.00011
65 Torsion 4 3 2 13 49.36081 0.00015
66 Torsion 4 3 2 14 165.79555 0.00013
67 Torsion 4 3 5 15 178.78263 -0.00015
68 Torsion 4 3 5 16 0.72414 -0.00007
69 Torsion 5 3 2 13 -131.76537 0.00008
70 Torsion 5 3 2 14 -15.33063 0.00006
71 Torsion 6 1 2 13 -63.61493 -0.00004
72 Torsion 6 1 2 14 179.31616 -0.00001
73 Torsion 6 7 9 18 1.85993 0.00003
74 Torsion 7 6 1 11 -179.10413 0.00010
75 Torsion 7 6 1 12 -64.91772 0.00007
76 Torsion 7 6 10 19 43.22135 0.00017
77 Torsion 7 6 10 20 -72.30201 0.00007
78 Torsion 8 7 6 10 -24.32165 -0.00001
79 Torsion 8 7 6 17 -143.85623 0.00011
80 Torsion 8 7 9 18 -176.92673 0.00002
81 Torsion 9 7 6 10 156.89998 -0.00002
82 Torsion 9 7 6 17 37.36540 0.00010
83 Torsion 10 6 1 11 -55.28262 -0.00003
84 Torsion 10 6 1 12 58.90379 -0.00007
85 Torsion 11 1 2 13 174.48643 0.00001
86 Torsion 11 1 2 14 57.41751 0.00004
87 Torsion 11 1 6 17 61.88272 0.00002
88 Torsion 12 1 2 13 58.52381 0.00003
89 Torsion 12 1 2 14 -58.54511 0.00006
90 Torsion 12 1 6 17 176.06913 -0.00001
91 Torsion 17 6 10 19 163.04878 0.00002
92 Torsion 17 6 10 20 47.52543 -0.00009
****************************************************
* *
* 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 Apr 8 07:50:04 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/SNWC/tntjob_70298/pspw-pbe-C5H10N2O3-70298.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
3: 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
aperiodic cutoff radius : 1.000
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
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 5 O : 3 N : 2 H : 10
number of electrons: spin up= 29 ( 29 per task) down= 29 ( 29 per task) (Fourier space)
number of orbitals : spin up= 29 ( 29 per task) down= 29 ( 29 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Sat Apr 8 07:50:26 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1023372056E+03 -0.14345E-04 0.81395E-03
20 -0.1023372420E+03 -0.71037E-06 0.14584E-05
30 -0.1023372440E+03 -0.80385E-07 0.76083E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Apr 8 07:51:02 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 29.00000 down= 29.00000 (real space)
total energy : -0.1023372440E+03 ( -0.51169E+01/ion)
total orbital energy: -0.2907064313E+02 ( -0.10024E+01/electron)
hartree energy : 0.3950525811E+03 ( 0.13623E+02/electron)
exc-corr energy : -0.2804426855E+02 ( -0.96704E+00/electron)
ion-ion energy : 0.3134170128E+03 ( 0.15671E+02/ion)
kinetic (planewave) : 0.7360796385E+02 ( 0.25382E+01/electron)
V_local (planewave) : -0.8517681114E+03 ( -0.29371E+02/electron)
V_nl (planewave) : -0.4602421798E+01 ( -0.15870E+00/electron)
V_Coul (planewave) : 0.7901051623E+03 ( 0.27245E+02/electron)
V_xc. (planewave) : -0.3641323602E+02 ( -0.12556E+01/electron)
Virial Coefficient : -0.1394938830E+01
orbital energies:
-0.2072985E+00 ( -5.641eV)
-0.2256332E+00 ( -6.140eV)
-0.2497610E+00 ( -6.796eV)
-0.2672204E+00 ( -7.271eV)
-0.2747235E+00 ( -7.476eV)
-0.3179277E+00 ( -8.651eV)
-0.3244774E+00 ( -8.830eV)
-0.3384338E+00 ( -9.209eV)
-0.3470507E+00 ( -9.444eV)
-0.3680113E+00 ( -10.014eV)
-0.3755833E+00 ( -10.220eV)
-0.3921590E+00 ( -10.671eV)
-0.3991297E+00 ( -10.861eV)
-0.4126262E+00 ( -11.228eV)
-0.4243359E+00 ( -11.547eV)
-0.4542577E+00 ( -12.361eV)
-0.4646011E+00 ( -12.643eV)
-0.4849068E+00 ( -13.195eV)
-0.5229630E+00 ( -14.231eV)
-0.5433070E+00 ( -14.784eV)
-0.5627263E+00 ( -15.313eV)
-0.5919800E+00 ( -16.109eV)
-0.6542956E+00 ( -17.804eV)
-0.7392804E+00 ( -20.117eV)
-0.8220549E+00 ( -22.369eV)
-0.8668972E+00 ( -23.590eV)
-0.9206424E+00 ( -25.052eV)
-0.9844363E+00 ( -26.788eV)
-0.9986013E+00 ( -27.174eV)
Total PSPW energy : -0.1023372440E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0312, 0.0143, -0.0305 )
spin down ( -0.0312, 0.0143, -0.0305 )
total ( -0.0312, 0.0143, -0.0305 )
ionic ( -0.0673, 0.0074, -0.0018 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -2.0891, -0.4011, 1.6655 ) au
|mu| = 2.7017 au, 6.8667 Debye
output psi filename:/home/bylaska/SNWC/tntjob_70298/pspw-pbe-C5H10N2O3-70298.movecs
== Timing ==
cputime in seconds
prologue : 0.210357E+02
main loop : 0.370653E+02
epilogue : 0.389226E+01
total : 0.619933E+02
cputime/step: 0.588339E+00 ( 63 evalulations, 28 linesearches)
Time spent doing total step percent
total time : 0.620293E+02 0.984593E+00 100.0 %
i/o time : 0.477341E+01 0.757685E-01 7.7 %
FFTs : 0.799587E+01 0.126919E+00 12.9 %
dot products : 0.212841E+01 0.337843E-01 3.4 %
geodesic : 0.437254E+01 0.694054E-01 7.0 %
fmf_dgemm : 0.376584E+01 0.597753E-01 6.1 %
m_diagonalize : 0.219455E-01 0.348341E-03 0.0 %
exchange correlation : 0.391388E+01 0.621251E-01 6.3 %
local pseudopotentials : 0.311111E+00 0.493827E-02 0.5 %
non-local pseudopotentials : 0.581391E+01 0.922843E-01 9.4 %
structure factors : 0.129002E+00 0.204765E-02 0.2 %
phase factors : 0.134945E-03 0.214198E-05 0.0 %
masking and packing : 0.290864E+01 0.461689E-01 4.7 %
queue fft : 0.123641E+02 0.196256E+00 19.9 %
queue fft (serial) : 0.491297E+01 0.779836E-01 7.9 %
queue fft (message passing): 0.712227E+01 0.113052E+00 11.5 %
non-local psp FFM : 0.166433E+01 0.264179E-01 2.7 %
non-local psp FMF : 0.396435E+01 0.629262E-01 6.4 %
non-local psp FFM A : 0.792430E-01 0.125783E-02 0.1 %
non-local psp FFM B : 0.142402E+01 0.226035E-01 2.3 %
>>> JOB COMPLETED AT Sat Apr 8 07:51:06 2017 <<<
Line search:
step= 1.00 grad=-1.4D-05 hess= 3.0D-06 energy= -102.337244 mode=downhill
new step= 2.30 predicted energy= -102.337249
--------
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 -0.89104700 1.02904179 0.09247632
2 C 6.0000 -1.58621964 -0.31934238 -0.12692730
3 C 6.0000 -1.18782228 -1.35433207 0.89396896
4 O 8.0000 -0.07871586 -1.88859080 0.88715578
5 N 7.0000 -2.09864263 -1.65479615 1.84151302
6 C 6.0000 0.64272584 1.03327057 0.12978981
7 C 6.0000 1.21192623 0.43711943 -1.16741440
8 O 8.0000 1.57612746 1.12986506 -2.08295717
9 O 8.0000 1.25913299 -0.90049493 -1.23856862
10 N 7.0000 1.08829549 2.39480681 0.36663206
11 H 1.0000 -1.22148782 1.46984701 1.02469111
12 H 1.0000 -1.20958239 1.69963660 -0.69831721
13 H 1.0000 -1.33161232 -0.71709718 -1.10144272
14 H 1.0000 -2.65725607 -0.16280074 -0.11560094
15 H 1.0000 -2.99476591 -1.22402237 1.86656193
16 H 1.0000 -1.85612120 -2.30940665 2.55452404
17 H 1.0000 0.97188854 0.42250709 0.96201946
18 H 1.0000 0.88308007 -1.30609191 -0.42684368
19 H 1.0000 1.04845169 2.89908828 -0.50514572
20 H 1.0000 2.05502198 2.39656178 0.63876579
Atomic Mass
-----------
C 12.000000
O 15.994910
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 570.0371821206
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-4.1480955295 0.0549441494 -1.6768900796
****************************************************
* *
* 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 Apr 8 07:51:06 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/SNWC/tntjob_70298/pspw-pbe-C5H10N2O3-70298.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
3: 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
aperiodic cutoff radius : 1.000
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
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 5 O : 3 N : 2 H : 10
number of electrons: spin up= 29 ( 29 per task) down= 29 ( 29 per task) (Fourier space)
number of orbitals : spin up= 29 ( 29 per task) down= 29 ( 29 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Sat Apr 8 07:51:28 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1023371831E+03 -0.24254E-04 0.13743E-02
20 -0.1023372449E+03 -0.12349E-05 0.25070E-05
30 -0.1023372487E+03 -0.88026E-07 0.16231E-06
40 -0.1023372487E+03 -0.69485E-07 0.22471E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Apr 8 07:52:09 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 29.00000 down= 29.00000 (real space)
total energy : -0.1023372487E+03 ( -0.51169E+01/ion)
total orbital energy: -0.2907164564E+02 ( -0.10025E+01/electron)
hartree energy : 0.3951024407E+03 ( 0.13624E+02/electron)
exc-corr energy : -0.2804477068E+02 ( -0.96706E+00/electron)
ion-ion energy : 0.3134676870E+03 ( 0.15673E+02/ion)
kinetic (planewave) : 0.7361008401E+02 ( 0.25383E+01/electron)
V_local (planewave) : -0.8518699374E+03 ( -0.29375E+02/electron)
V_nl (planewave) : -0.4602752295E+01 ( -0.15872E+00/electron)
V_Coul (planewave) : 0.7902048814E+03 ( 0.27248E+02/electron)
V_xc. (planewave) : -0.3641392130E+02 ( -0.12557E+01/electron)
Virial Coefficient : -0.1394941074E+01
orbital energies:
-0.2073923E+00 ( -5.643eV)
-0.2256839E+00 ( -6.141eV)
-0.2498401E+00 ( -6.799eV)
-0.2671906E+00 ( -7.271eV)
-0.2748733E+00 ( -7.480eV)
-0.3178674E+00 ( -8.650eV)
-0.3242820E+00 ( -8.824eV)
-0.3384503E+00 ( -9.210eV)
-0.3469541E+00 ( -9.441eV)
-0.3680153E+00 ( -10.014eV)
-0.3756159E+00 ( -10.221eV)
-0.3921949E+00 ( -10.672eV)
-0.3990822E+00 ( -10.860eV)
-0.4126002E+00 ( -11.228eV)
-0.4243368E+00 ( -11.547eV)
-0.4543553E+00 ( -12.364eV)
-0.4645482E+00 ( -12.641eV)
-0.4848629E+00 ( -13.194eV)
-0.5230394E+00 ( -14.233eV)
-0.5433386E+00 ( -14.785eV)
-0.5628132E+00 ( -15.315eV)
-0.5919355E+00 ( -16.108eV)
-0.6543031E+00 ( -17.805eV)
-0.7392601E+00 ( -20.116eV)
-0.8219987E+00 ( -22.368eV)
-0.8670919E+00 ( -23.595eV)
-0.9206902E+00 ( -25.053eV)
-0.9846470E+00 ( -26.794eV)
-0.9985596E+00 ( -27.172eV)
Total PSPW energy : -0.1023372487E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0313, 0.0140, -0.0314 )
spin down ( -0.0313, 0.0140, -0.0314 )
total ( -0.0313, 0.0140, -0.0314 )
ionic ( -0.0673, 0.0070, -0.0026 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -2.0877, -0.4010, 1.6708 ) au
|mu| = 2.7039 au, 6.8721 Debye
Translation force removed: ( -0.00003 0.00002 0.00001)
============= Ion Gradients =================
Ion Forces:
1 C ( -0.000632 0.000362 0.000545 )
2 C ( 0.000103 -0.000111 -0.000133 )
3 C ( 0.000020 0.000275 0.000185 )
4 O ( 0.000044 -0.000438 -0.000109 )
5 N ( 0.000155 0.000099 0.000070 )
6 C ( 0.000553 -0.000459 0.000098 )
7 C ( -0.000324 -0.000014 0.000315 )
8 O ( 0.000035 0.000074 -0.000250 )
9 O ( 0.000306 0.000196 -0.000250 )
10 N ( -0.000340 0.000114 -0.000262 )
11 H ( -0.000167 0.000037 -0.000100 )
12 H ( 0.000144 -0.000086 0.000177 )
13 H ( -0.000010 -0.000029 0.000142 )
14 H ( -0.000064 0.000017 -0.000044 )
15 H ( -0.000117 -0.000085 -0.000109 )
16 H ( 0.000105 -0.000204 -0.000102 )
17 H ( -0.000032 0.000021 -0.000060 )
18 H ( -0.000071 0.000117 -0.000125 )
19 H ( 0.000136 -0.000059 0.000270 )
20 H ( -0.000028 -0.000194 0.000100 )
C.O.M. ( -0.000000 0.000000 -0.000000 )
===============================================
|F| = 0.167926E-02
|F|/nion = 0.839630E-04
max|Fatom|= 0.909761E-03 ( 0.047eV/Angstrom)
output psi filename:/home/bylaska/SNWC/tntjob_70298/pspw-pbe-C5H10N2O3-70298.movecs
== Timing ==
cputime in seconds
prologue : 0.210305E+02
main loop : 0.422161E+02
epilogue : 0.444674E+01
total : 0.676934E+02
cputime/step: 0.594593E+00 ( 71 evalulations, 31 linesearches)
Time spent doing total step percent
total time : 0.677296E+02 0.953938E+00 100.0 %
i/o time : 0.532278E+01 0.749687E-01 7.9 %
FFTs : 0.899345E+01 0.126668E+00 13.3 %
dot products : 0.253555E+01 0.357120E-01 3.7 %
geodesic : 0.485525E+01 0.683838E-01 7.2 %
fmf_dgemm : 0.417875E+01 0.588556E-01 6.2 %
m_diagonalize : 0.244059E-01 0.343746E-03 0.0 %
exchange correlation : 0.440231E+01 0.620044E-01 6.5 %
local pseudopotentials : 0.758016E+00 0.106763E-01 1.1 %
non-local pseudopotentials : 0.670140E+01 0.943859E-01 9.9 %
structure factors : 0.151540E+00 0.213436E-02 0.2 %
phase factors : 0.144005E-03 0.202824E-05 0.0 %
masking and packing : 0.327710E+01 0.461564E-01 4.8 %
queue fft : 0.139395E+02 0.196330E+00 20.6 %
queue fft (serial) : 0.553244E+01 0.779216E-01 8.2 %
queue fft (message passing): 0.803450E+01 0.113162E+00 11.9 %
non-local psp FFM : 0.187849E+01 0.264577E-01 2.8 %
non-local psp FMF : 0.447043E+01 0.629638E-01 6.6 %
non-local psp FFM A : 0.894258E-01 0.125952E-02 0.1 %
non-local psp FFM B : 0.160545E+01 0.226120E-01 2.4 %
>>> JOB COMPLETED AT Sat Apr 8 07:52:14 2017 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 19 -102.33724874 -1.5D-05 0.00040 0.00010 0.00831 0.02329 3046.0
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 1.53282 -0.00000
2 Stretch 1 6 1.53423 -0.00040
3 Stretch 1 11 1.08283 0.00007
4 Stretch 1 12 1.08467 0.00017
5 Stretch 2 3 1.50737 -0.00008
6 Stretch 2 13 1.08292 0.00010
7 Stretch 2 14 1.08248 -0.00005
8 Stretch 3 4 1.23110 -0.00020
9 Stretch 3 5 1.34823 0.00012
10 Stretch 5 15 0.99460 -0.00012
11 Stretch 5 16 0.99786 -0.00004
12 Stretch 6 7 1.53692 -0.00014
13 Stretch 6 10 1.45204 0.00017
14 Stretch 6 17 1.08351 0.00010
15 Stretch 7 8 1.20447 -0.00023
16 Stretch 7 9 1.34034 0.00024
17 Stretch 9 18 0.98225 0.00008
18 Stretch 10 19 1.00791 0.00019
19 Stretch 10 20 1.00430 0.00001
20 Bend 1 2 3 112.78000 -0.00002
21 Bend 1 2 13 110.19905 -0.00007
22 Bend 1 2 14 108.66418 0.00006
23 Bend 1 6 7 110.40439 -0.00015
24 Bend 1 6 10 108.25931 0.00007
25 Bend 1 6 17 108.71311 0.00002
26 Bend 2 1 6 117.34160 0.00006
27 Bend 2 1 11 110.05554 0.00006
28 Bend 2 1 12 107.83717 -0.00010
29 Bend 2 3 4 122.16341 -0.00015
30 Bend 2 3 5 116.77310 0.00009
31 Bend 3 2 13 107.16588 0.00004
32 Bend 3 2 14 110.71478 -0.00001
33 Bend 3 5 15 121.99582 0.00001
34 Bend 3 5 16 118.95967 0.00004
35 Bend 4 3 5 121.05115 0.00005
36 Bend 6 1 11 106.44007 -0.00014
37 Bend 6 1 12 108.03564 0.00009
38 Bend 6 7 8 122.03621 0.00001
39 Bend 6 7 9 116.42010 -0.00022
40 Bend 6 10 19 108.41696 -0.00008
41 Bend 6 10 20 109.95088 0.00016
42 Bend 7 6 10 112.81369 0.00013
43 Bend 7 6 17 108.48945 -0.00005
44 Bend 7 9 18 110.77701 0.00008
45 Bend 8 7 9 121.53192 0.00021
46 Bend 10 6 17 108.06247 -0.00003
47 Bend 11 1 12 106.63992 0.00003
48 Bend 13 2 14 107.16715 0.00000
49 Bend 15 5 16 119.01980 -0.00005
50 Bend 19 10 20 105.75640 -0.00001
51 Torsion 1 2 3 4 -72.69571 0.00012
52 Torsion 1 2 3 5 106.03804 0.00006
53 Torsion 1 6 7 8 97.26263 0.00006
54 Torsion 1 6 7 9 -81.50723 0.00010
55 Torsion 1 6 10 19 -79.88996 0.00008
56 Torsion 1 6 10 20 164.93702 0.00005
57 Torsion 2 1 6 7 56.93810 -0.00014
58 Torsion 2 1 6 10 -179.11969 -0.00002
59 Torsion 2 1 6 17 -61.95977 -0.00001
60 Torsion 2 3 5 15 0.53021 -0.00002
61 Torsion 2 3 5 16 -177.64329 0.00006
62 Torsion 3 2 1 6 56.11306 -0.00009
63 Torsion 3 2 1 11 -65.75295 0.00000
64 Torsion 3 2 1 12 178.28939 -0.00001
65 Torsion 4 3 2 13 48.74903 0.00005
66 Torsion 4 3 2 14 165.30597 0.00006
67 Torsion 4 3 5 15 179.27900 -0.00008
68 Torsion 4 3 5 16 1.10551 -0.00000
69 Torsion 5 3 2 13 -132.51721 -0.00002
70 Torsion 5 3 2 14 -15.96028 0.00000
71 Torsion 6 1 2 13 -63.59555 -0.00008
72 Torsion 6 1 2 14 179.26007 -0.00007
73 Torsion 6 7 9 18 1.68405 -0.00006
74 Torsion 7 6 1 11 -179.34513 -0.00014
75 Torsion 7 6 1 12 -65.13592 -0.00012
76 Torsion 7 6 10 19 42.59446 0.00003
77 Torsion 7 6 10 20 -72.57857 -0.00000
78 Torsion 8 7 6 10 -24.01172 -0.00001
79 Torsion 8 7 6 17 -143.70350 -0.00003
80 Torsion 8 7 9 18 -177.09251 -0.00001
81 Torsion 9 7 6 10 157.21842 0.00003
82 Torsion 9 7 6 17 37.52663 0.00001
83 Torsion 10 6 1 11 -55.40292 -0.00002
84 Torsion 10 6 1 12 58.80629 -0.00001
85 Torsion 11 1 2 13 174.53844 0.00002
86 Torsion 11 1 2 14 57.39405 0.00002
87 Torsion 11 1 6 17 61.75700 -0.00000
88 Torsion 12 1 2 13 58.58078 0.00000
89 Torsion 12 1 2 14 -58.56360 0.00001
90 Torsion 12 1 6 17 175.96621 0.00001
91 Torsion 17 6 10 19 162.53231 0.00003
92 Torsion 17 6 10 20 47.35929 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 Apr 8 07:52:14 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/SNWC/tntjob_70298/pspw-pbe-C5H10N2O3-70298.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
3: 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
aperiodic cutoff radius : 1.000
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
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 5 O : 3 N : 2 H : 10
number of electrons: spin up= 29 ( 29 per task) down= 29 ( 29 per task) (Fourier space)
number of orbitals : spin up= 29 ( 29 per task) down= 29 ( 29 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Sat Apr 8 07:52:36 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1023372466E+03 -0.31682E-05 0.11656E-03
20 -0.1023372544E+03 -0.14423E-06 0.36874E-06
30 -0.1023372546E+03 -0.84711E-07 0.16167E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Apr 8 07:53:05 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 29.00000 down= 29.00000 (real space)
total energy : -0.1023372546E+03 ( -0.51169E+01/ion)
total orbital energy: -0.2907292204E+02 ( -0.10025E+01/electron)
hartree energy : 0.3950977595E+03 ( 0.13624E+02/electron)
exc-corr energy : -0.2804483398E+02 ( -0.96706E+00/electron)
ion-ion energy : 0.3134642610E+03 ( 0.15673E+02/ion)
kinetic (planewave) : 0.7360962837E+02 ( 0.25383E+01/electron)
V_local (planewave) : -0.8518618004E+03 ( -0.29375E+02/electron)
V_nl (planewave) : -0.4602269030E+01 ( -0.15870E+00/electron)
V_Coul (planewave) : 0.7901955190E+03 ( 0.27248E+02/electron)
V_xc. (planewave) : -0.3641399997E+02 ( -0.12557E+01/electron)
Virial Coefficient : -0.1394960859E+01
orbital energies:
-0.2075796E+00 ( -5.649eV)
-0.2257500E+00 ( -6.143eV)
-0.2498254E+00 ( -6.798eV)
-0.2672587E+00 ( -7.273eV)
-0.2748459E+00 ( -7.479eV)
-0.3180705E+00 ( -8.655eV)
-0.3241650E+00 ( -8.821eV)
-0.3384397E+00 ( -9.209eV)
-0.3470058E+00 ( -9.443eV)
-0.3680212E+00 ( -10.014eV)
-0.3756798E+00 ( -10.223eV)
-0.3922489E+00 ( -10.674eV)
-0.3990243E+00 ( -10.858eV)
-0.4125536E+00 ( -11.226eV)
-0.4242641E+00 ( -11.545eV)
-0.4543340E+00 ( -12.363eV)
-0.4644761E+00 ( -12.639eV)
-0.4849746E+00 ( -13.197eV)
-0.5230924E+00 ( -14.234eV)
-0.5433691E+00 ( -14.786eV)
-0.5628274E+00 ( -15.315eV)
-0.5919110E+00 ( -16.107eV)
-0.6542477E+00 ( -17.803eV)
-0.7392408E+00 ( -20.116eV)
-0.8220690E+00 ( -22.370eV)
-0.8670969E+00 ( -23.595eV)
-0.9207595E+00 ( -25.055eV)
-0.9846178E+00 ( -26.793eV)
-0.9987122E+00 ( -27.177eV)
Total PSPW energy : -0.1023372546E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0315, 0.0144, -0.0316 )
spin down ( -0.0315, 0.0144, -0.0316 )
total ( -0.0315, 0.0144, -0.0316 )
ionic ( -0.0674, 0.0074, -0.0028 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -2.0854, -0.4033, 1.6715 ) au
|mu| = 2.7029 au, 6.8696 Debye
output psi filename:/home/bylaska/SNWC/tntjob_70298/pspw-pbe-C5H10N2O3-70298.movecs
== Timing ==
cputime in seconds
prologue : 0.210465E+02
main loop : 0.300357E+02
epilogue : 0.312628E+01
total : 0.542084E+02
cputime/step: 0.588935E+00 ( 51 evalulations, 22 linesearches)
Time spent doing total step percent
total time : 0.542439E+02 0.106360E+01 100.0 %
i/o time : 0.401718E+01 0.787683E-01 7.4 %
FFTs : 0.649682E+01 0.127389E+00 12.0 %
dot products : 0.171143E+01 0.335574E-01 3.2 %
geodesic : 0.342252E+01 0.671082E-01 6.3 %
fmf_dgemm : 0.295189E+01 0.578801E-01 5.4 %
m_diagonalize : 0.177739E-01 0.348507E-03 0.0 %
exchange correlation : 0.317295E+01 0.622147E-01 5.8 %
local pseudopotentials : 0.311193E+00 0.610183E-02 0.6 %
non-local pseudopotentials : 0.471868E+01 0.925230E-01 8.7 %
structure factors : 0.105080E+00 0.206039E-02 0.2 %
phase factors : 0.140189E-03 0.274881E-05 0.0 %
masking and packing : 0.237314E+01 0.465322E-01 4.4 %
queue fft : 0.100526E+02 0.197109E+00 18.5 %
queue fft (serial) : 0.397393E+01 0.779202E-01 7.3 %
queue fft (message passing): 0.580859E+01 0.113894E+00 10.7 %
non-local psp FFM : 0.135445E+01 0.265579E-01 2.5 %
non-local psp FMF : 0.321463E+01 0.630320E-01 5.9 %
non-local psp FFM A : 0.646126E-01 0.126691E-02 0.1 %
non-local psp FFM B : 0.115676E+01 0.226815E-01 2.1 %
>>> JOB COMPLETED AT Sat Apr 8 07:53:09 2017 <<<
Line search:
step= 1.00 grad=-8.0D-06 hess= 2.2D-06 energy= -102.337255 mode=downhill
new step= 1.83 predicted energy= -102.337256
--------
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 -0.89312203 1.02916018 0.09384729
2 C 6.0000 -1.58664628 -0.31995363 -0.12711796
3 C 6.0000 -1.18749263 -1.35390627 0.89421437
4 O 8.0000 -0.07899953 -1.88964833 0.88581414
5 N 7.0000 -2.09756623 -1.65262781 1.84258677
6 C 6.0000 0.64136933 1.03259633 0.13021126
7 C 6.0000 1.21157083 0.43819154 -1.16755599
8 O 8.0000 1.57636087 1.13186682 -2.08252997
9 O 8.0000 1.26144940 -0.89889586 -1.24116372
10 N 7.0000 1.08589990 2.39485318 0.36550137
11 H 1.0000 -1.22524936 1.46853019 1.02586026
12 H 1.0000 -1.21065040 1.70058540 -0.69618408
13 H 1.0000 -1.33069683 -0.71828259 -1.10062592
14 H 1.0000 -2.65792727 -0.16436756 -0.11769804
15 H 1.0000 -2.99390166 -1.22208749 1.86712744
16 H 1.0000 -1.85375436 -2.30636189 2.55615476
17 H 1.0000 0.97046143 0.42275707 0.96272017
18 H 1.0000 0.88405571 -1.30519000 -0.43074557
19 H 1.0000 1.05741531 2.89348032 -0.50997056
20 H 1.0000 2.05080098 2.39406963 0.64443448
Atomic Mass
-----------
C 12.000000
O 15.994910
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 570.0215305308
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-4.1697739658 0.1168240796 -1.7078447298
****************************************************
* *
* 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 Apr 8 07:53:09 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/SNWC/tntjob_70298/pspw-pbe-C5H10N2O3-70298.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
3: 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
aperiodic cutoff radius : 1.000
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
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 5 O : 3 N : 2 H : 10
number of electrons: spin up= 29 ( 29 per task) down= 29 ( 29 per task) (Fourier space)
number of orbitals : spin up= 29 ( 29 per task) down= 29 ( 29 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Sat Apr 8 07:53:31 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1023372503E+03 -0.21947E-05 0.80646E-04
20 -0.1023372561E+03 -0.11573E-06 0.28482E-06
30 -0.1023372562E+03 -0.88196E-07 0.38744E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Apr 8 07:54:00 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 29.00000 down= 29.00000 (real space)
total energy : -0.1023372562E+03 ( -0.51169E+01/ion)
total orbital energy: -0.2907405711E+02 ( -0.10026E+01/electron)
hartree energy : 0.3950938324E+03 ( 0.13624E+02/electron)
exc-corr energy : -0.2804487926E+02 ( -0.96706E+00/electron)
ion-ion energy : 0.3134614568E+03 ( 0.15673E+02/ion)
kinetic (planewave) : 0.7360923577E+02 ( 0.25382E+01/electron)
V_local (planewave) : -0.8518550357E+03 ( -0.29374E+02/electron)
V_nl (planewave) : -0.4601866243E+01 ( -0.15869E+00/electron)
V_Coul (planewave) : 0.7901876649E+03 ( 0.27248E+02/electron)
V_xc. (planewave) : -0.3641405584E+02 ( -0.12557E+01/electron)
Virial Coefficient : -0.1394978386E+01
orbital energies:
-0.2077315E+00 ( -5.653eV)
-0.2258047E+00 ( -6.145eV)
-0.2498147E+00 ( -6.798eV)
-0.2673197E+00 ( -7.274eV)
-0.2748250E+00 ( -7.478eV)
-0.3182418E+00 ( -8.660eV)
-0.3240677E+00 ( -8.818eV)
-0.3384303E+00 ( -9.209eV)
-0.3470502E+00 ( -9.444eV)
-0.3680269E+00 ( -10.015eV)
-0.3757364E+00 ( -10.224eV)
-0.3922940E+00 ( -10.675eV)
-0.3989773E+00 ( -10.857eV)
-0.4125155E+00 ( -11.225eV)
-0.4242037E+00 ( -11.543eV)
-0.4543168E+00 ( -12.363eV)
-0.4644169E+00 ( -12.638eV)
-0.4850661E+00 ( -13.199eV)
-0.5231400E+00 ( -14.235eV)
-0.5433991E+00 ( -14.787eV)
-0.5628421E+00 ( -15.316eV)
-0.5918927E+00 ( -16.106eV)
-0.6542011E+00 ( -17.802eV)
-0.7392250E+00 ( -20.115eV)
-0.8221239E+00 ( -22.371eV)
-0.8671051E+00 ( -23.595eV)
-0.9208201E+00 ( -25.057eV)
-0.9845952E+00 ( -26.792eV)
-0.9988451E+00 ( -27.180eV)
Total PSPW energy : -0.1023372562E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0316, 0.0148, -0.0318 )
spin down ( -0.0316, 0.0148, -0.0318 )
total ( -0.0316, 0.0148, -0.0318 )
ionic ( -0.0675, 0.0078, -0.0030 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -2.0835, -0.4053, 1.6720 ) au
|mu| = 2.7020 au, 6.8674 Debye
Translation force removed: ( -0.00004 0.00002 0.00002)
============= Ion Gradients =================
Ion Forces:
1 C ( -0.000292 -0.000174 0.000124 )
2 C ( 0.000008 0.000097 -0.000093 )
3 C ( 0.000033 0.000102 -0.000137 )
4 O ( 0.000019 -0.000172 -0.000084 )
5 N ( 0.000174 -0.000096 0.000326 )
6 C ( -0.000013 -0.000058 -0.000010 )
7 C ( -0.000048 0.000106 -0.000168 )
8 O ( -0.000168 0.000191 0.000098 )
9 O ( 0.000001 0.000037 0.000021 )
10 N ( 0.000263 0.000030 -0.000145 )
11 H ( 0.000043 0.000103 0.000047 )
12 H ( 0.000025 -0.000042 0.000020 )
13 H ( 0.000092 0.000030 -0.000099 )
14 H ( -0.000030 -0.000048 0.000043 )
15 H ( -0.000035 -0.000122 -0.000051 )
16 H ( -0.000048 -0.000138 -0.000146 )
17 H ( 0.000087 -0.000127 -0.000030 )
18 H ( -0.000016 -0.000084 -0.000059 )
19 H ( -0.000099 0.000037 0.000156 )
20 H ( -0.000023 -0.000035 0.000276 )
C.O.M. ( -0.000000 0.000000 0.000000 )
===============================================
|F| = 0.908735E-03
|F|/nion = 0.454367E-04
max|Fatom|= 0.381539E-03 ( 0.020eV/Angstrom)
output psi filename:/home/bylaska/SNWC/tntjob_70298/pspw-pbe-C5H10N2O3-70298.movecs
== Timing ==
cputime in seconds
prologue : 0.213873E+02
main loop : 0.303597E+02
epilogue : 0.330487E+01
total : 0.550519E+02
cputime/step: 0.619587E+00 ( 49 evalulations, 21 linesearches)
Time spent doing total step percent
total time : 0.550878E+02 0.112424E+01 100.0 %
i/o time : 0.426724E+01 0.870866E-01 7.7 %
FFTs : 0.646777E+01 0.131995E+00 11.7 %
dot products : 0.195478E+01 0.398935E-01 3.5 %
geodesic : 0.335738E+01 0.685180E-01 6.1 %
fmf_dgemm : 0.284962E+01 0.581555E-01 5.2 %
m_diagonalize : 0.168416E-01 0.343707E-03 0.0 %
exchange correlation : 0.316323E+01 0.645557E-01 5.7 %
local pseudopotentials : 0.746323E+00 0.152311E-01 1.4 %
non-local pseudopotentials : 0.470598E+01 0.960405E-01 8.5 %
structure factors : 0.103989E+00 0.212223E-02 0.2 %
phase factors : 0.137806E-03 0.281237E-05 0.0 %
masking and packing : 0.250144E+01 0.510498E-01 4.5 %
queue fft : 0.100810E+02 0.205734E+00 18.3 %
queue fft (serial) : 0.391771E+01 0.799533E-01 7.1 %
queue fft (message passing): 0.591356E+01 0.120685E+00 10.7 %
non-local psp FFM : 0.133222E+01 0.271881E-01 2.4 %
non-local psp FMF : 0.309316E+01 0.631257E-01 5.6 %
non-local psp FFM A : 0.593956E-01 0.121215E-02 0.1 %
non-local psp FFM B : 0.111444E+01 0.227437E-01 2.0 %
>>> JOB COMPLETED AT Sat Apr 8 07:54:04 2017 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 20 -102.33725615 -7.4D-06 0.00020 0.00005 0.00432 0.01694 3155.8
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 1.53294 0.00009
2 Stretch 1 6 1.53493 -0.00011
3 Stretch 1 11 1.08259 -0.00003
4 Stretch 1 12 1.08434 0.00000
5 Stretch 2 3 1.50715 -0.00012
6 Stretch 2 13 1.08254 -0.00010
7 Stretch 2 14 1.08256 -0.00002
8 Stretch 3 4 1.23120 -0.00006
9 Stretch 3 5 1.34792 -0.00020
10 Stretch 5 15 0.99468 -0.00005
11 Stretch 5 16 0.99799 0.00007
12 Stretch 6 7 1.53709 0.00010
13 Stretch 6 10 1.45214 -0.00013
14 Stretch 6 17 1.08318 -0.00005
15 Stretch 7 8 1.20475 0.00004
16 Stretch 7 9 1.34004 -0.00010
17 Stretch 9 18 0.98198 -0.00006
18 Stretch 10 19 1.00791 0.00004
19 Stretch 10 20 1.00441 -0.00004
20 Bend 1 2 3 112.72235 0.00003
21 Bend 1 2 13 110.27297 0.00000
22 Bend 1 2 14 108.66051 -0.00001
23 Bend 1 6 7 110.48661 0.00008
24 Bend 1 6 10 108.17817 -0.00006
25 Bend 1 6 17 108.70421 -0.00003
26 Bend 2 1 6 117.23693 0.00003
27 Bend 2 1 11 110.02812 -0.00003
28 Bend 2 1 12 107.90544 -0.00002
29 Bend 2 3 4 122.16376 -0.00002
30 Bend 2 3 5 116.74455 -0.00004
31 Bend 3 2 13 107.11899 -0.00003
32 Bend 3 2 14 110.77999 0.00001
33 Bend 3 5 15 121.99535 0.00002
34 Bend 3 5 16 118.90041 -0.00004
35 Bend 4 3 5 121.08088 0.00006
36 Bend 6 1 11 106.58265 -0.00000
37 Bend 6 1 12 107.97631 0.00002
38 Bend 6 7 8 122.06531 0.00011
39 Bend 6 7 9 116.48992 -0.00003
40 Bend 6 10 19 108.34273 -0.00004
41 Bend 6 10 20 109.77607 -0.00003
42 Bend 7 6 10 112.70673 -0.00000
43 Bend 7 6 17 108.57144 -0.00003
44 Bend 7 9 18 110.68326 -0.00008
45 Bend 8 7 9 121.43458 -0.00008
46 Bend 10 6 17 108.09668 0.00004
47 Bend 11 1 12 106.62486 0.00001
48 Bend 13 2 14 107.13826 -0.00001
49 Bend 15 5 16 119.08071 0.00002
50 Bend 19 10 20 105.59003 -0.00004
51 Torsion 1 2 3 4 -72.94499 0.00003
52 Torsion 1 2 3 5 105.87048 0.00002
53 Torsion 1 6 7 8 97.25117 0.00002
54 Torsion 1 6 7 9 -81.60305 0.00002
55 Torsion 1 6 10 19 -80.68943 -0.00005
56 Torsion 1 6 10 20 164.47024 0.00003
57 Torsion 2 1 6 7 56.93732 -0.00003
58 Torsion 2 1 6 10 -179.25513 -0.00002
59 Torsion 2 1 6 17 -62.10401 -0.00002
60 Torsion 2 3 5 15 0.60934 -0.00002
61 Torsion 2 3 5 16 -177.60945 0.00004
62 Torsion 3 2 1 6 56.21344 -0.00003
63 Torsion 3 2 1 11 -65.74394 -0.00002
64 Torsion 3 2 1 12 178.29264 -0.00000
65 Torsion 4 3 2 13 48.52448 0.00004
66 Torsion 4 3 2 14 165.05464 0.00002
67 Torsion 4 3 5 15 179.43851 -0.00003
68 Torsion 4 3 5 16 1.21973 0.00003
69 Torsion 5 3 2 13 -132.66005 0.00003
70 Torsion 5 3 2 14 -16.12989 0.00001
71 Torsion 6 1 2 13 -63.44853 -0.00002
72 Torsion 6 1 2 14 179.40211 -0.00001
73 Torsion 6 7 9 18 1.81891 0.00000
74 Torsion 7 6 1 11 -179.33896 -0.00006
75 Torsion 7 6 1 12 -65.10524 -0.00004
76 Torsion 7 6 10 19 41.77161 0.00000
77 Torsion 7 6 10 20 -73.06873 0.00008
78 Torsion 8 7 6 10 -23.90397 0.00004
79 Torsion 8 7 6 17 -143.62698 0.00001
80 Torsion 8 7 9 18 -177.04309 -0.00000
81 Torsion 9 7 6 10 157.24181 0.00004
82 Torsion 9 7 6 17 37.51880 0.00001
83 Torsion 10 6 1 11 -55.53141 -0.00005
84 Torsion 10 6 1 12 58.70230 -0.00003
85 Torsion 11 1 2 13 174.59409 -0.00001
86 Torsion 11 1 2 14 57.44472 0.00000
87 Torsion 11 1 6 17 61.61971 -0.00005
88 Torsion 12 1 2 13 58.63067 0.00001
89 Torsion 12 1 2 14 -58.51869 0.00002
90 Torsion 12 1 6 17 175.85342 -0.00003
91 Torsion 17 6 10 19 161.76866 -0.00001
92 Torsion 17 6 10 20 46.92832 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 Apr 8 07:54:04 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/SNWC/tntjob_70298/pspw-pbe-C5H10N2O3-70298.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
3: 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
aperiodic cutoff radius : 1.000
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
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 5 O : 3 N : 2 H : 10
number of electrons: spin up= 29 ( 29 per task) down= 29 ( 29 per task) (Fourier space)
number of orbitals : spin up= 29 ( 29 per task) down= 29 ( 29 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Sat Apr 8 07:54:26 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1023372476E+03 -0.40549E-05 0.28990E-03
20 -0.1023372579E+03 -0.19268E-06 0.37425E-06
30 -0.1023372583E+03 -0.81877E-07 0.59868E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Apr 8 07:54:57 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 29.00000 down= 29.00000 (real space)
total energy : -0.1023372583E+03 ( -0.51169E+01/ion)
total orbital energy: -0.2907272877E+02 ( -0.10025E+01/electron)
hartree energy : 0.3950903036E+03 ( 0.13624E+02/electron)
exc-corr energy : -0.2804450819E+02 ( -0.96705E+00/electron)
ion-ion energy : 0.3134567200E+03 ( 0.15673E+02/ion)
kinetic (planewave) : 0.7360814316E+02 ( 0.25382E+01/electron)
V_local (planewave) : -0.8518460285E+03 ( -0.29374E+02/electron)
V_nl (planewave) : -0.4601888301E+01 ( -0.15869E+00/electron)
V_Coul (planewave) : 0.7901806073E+03 ( 0.27248E+02/electron)
V_xc. (planewave) : -0.3641356235E+02 ( -0.12556E+01/electron)
Virial Coefficient : -0.1394966202E+01
orbital energies:
-0.2076534E+00 ( -5.651eV)
-0.2258313E+00 ( -6.145eV)
-0.2497548E+00 ( -6.796eV)
-0.2673642E+00 ( -7.275eV)
-0.2747710E+00 ( -7.477eV)
-0.3182425E+00 ( -8.660eV)
-0.3240517E+00 ( -8.818eV)
-0.3384132E+00 ( -9.209eV)
-0.3470547E+00 ( -9.444eV)
-0.3680111E+00 ( -10.014eV)
-0.3757325E+00 ( -10.224eV)
-0.3923162E+00 ( -10.676eV)
-0.3989208E+00 ( -10.855eV)
-0.4124933E+00 ( -11.225eV)
-0.4242659E+00 ( -11.545eV)
-0.4542498E+00 ( -12.361eV)
-0.4643571E+00 ( -12.636eV)
-0.4850964E+00 ( -13.200eV)
-0.5230923E+00 ( -14.234eV)
-0.5434282E+00 ( -14.788eV)
-0.5627634E+00 ( -15.314eV)
-0.5918381E+00 ( -16.105eV)
-0.6541354E+00 ( -17.800eV)
-0.7391924E+00 ( -20.115eV)
-0.8220304E+00 ( -22.369eV)
-0.8670029E+00 ( -23.593eV)
-0.9208839E+00 ( -25.059eV)
-0.9845435E+00 ( -26.791eV)
-0.9988743E+00 ( -27.181eV)
Total PSPW energy : -0.1023372583E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0321, 0.0151, -0.0320 )
spin down ( -0.0321, 0.0151, -0.0320 )
total ( -0.0321, 0.0151, -0.0320 )
ionic ( -0.0680, 0.0081, -0.0031 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -2.0801, -0.4064, 1.6719 ) au
|mu| = 2.6994 au, 6.8609 Debye
output psi filename:/home/bylaska/SNWC/tntjob_70298/pspw-pbe-C5H10N2O3-70298.movecs
== Timing ==
cputime in seconds
prologue : 0.210361E+02
main loop : 0.316271E+02
epilogue : 0.327782E+01
total : 0.559410E+02
cputime/step: 0.596738E+00 ( 53 evalulations, 23 linesearches)
Time spent doing total step percent
total time : 0.559757E+02 0.105615E+01 100.0 %
i/o time : 0.415656E+01 0.784256E-01 7.4 %
FFTs : 0.677508E+01 0.127832E+00 12.1 %
dot products : 0.184613E+01 0.348327E-01 3.3 %
geodesic : 0.369934E+01 0.697988E-01 6.6 %
fmf_dgemm : 0.314055E+01 0.592557E-01 5.6 %
m_diagonalize : 0.178866E-01 0.337484E-03 0.0 %
exchange correlation : 0.328111E+01 0.619078E-01 5.9 %
local pseudopotentials : 0.299172E+00 0.564475E-02 0.5 %
non-local pseudopotentials : 0.490644E+01 0.925744E-01 8.8 %
structure factors : 0.108970E+00 0.205604E-02 0.2 %
phase factors : 0.134945E-03 0.254613E-05 0.0 %
masking and packing : 0.256169E+01 0.483338E-01 4.6 %
queue fft : 0.106064E+02 0.200120E+00 18.9 %
queue fft (serial) : 0.421013E+01 0.794364E-01 7.5 %
queue fft (message passing): 0.612123E+01 0.115495E+00 10.9 %
non-local psp FFM : 0.139680E+01 0.263546E-01 2.5 %
non-local psp FMF : 0.335585E+01 0.633180E-01 6.0 %
non-local psp FFM A : 0.662689E-01 0.125036E-02 0.1 %
non-local psp FFM B : 0.120628E+01 0.227599E-01 2.2 %
>>> JOB COMPLETED AT Sat Apr 8 07:55:00 2017 <<<
Line search:
step= 1.00 grad=-3.1D-06 hess= 1.0D-06 energy= -102.337258 mode=downhill
new step= 1.55 predicted energy= -102.337259
--------
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 -0.89368088 1.02946336 0.09362821
2 C 6.0000 -1.58626088 -0.31994406 -0.12747438
3 C 6.0000 -1.18696268 -1.35267100 0.89530308
4 O 8.0000 -0.07817360 -1.88786778 0.88790898
5 N 7.0000 -2.09770607 -1.65238343 1.84314351
6 C 6.0000 0.64135956 1.03231552 0.12983993
7 C 6.0000 1.20956916 0.43831781 -1.16883623
8 O 8.0000 1.57038835 1.13263624 -2.08479108
9 O 8.0000 1.26237444 -0.89869818 -1.24209236
10 N 7.0000 1.08694369 2.39428038 0.36539537
11 H 1.0000 -1.22635634 1.46949321 1.02520905
12 H 1.0000 -1.21057243 1.70076700 -0.69669857
13 H 1.0000 -1.32959794 -0.71906037 -1.10065099
14 H 1.0000 -2.65768801 -0.16468586 -0.11823737
15 H 1.0000 -2.99535231 -1.22419353 1.86551554
16 H 1.0000 -1.85373903 -2.30517193 2.55741475
17 H 1.0000 0.97014194 0.42194295 0.96213230
18 H 1.0000 0.88655931 -1.30581822 -0.43132307
19 H 1.0000 1.06170882 2.89323438 -0.50979937
20 H 1.0000 2.05042207 2.39281273 0.64929320
Atomic Mass
-----------
C 12.000000
O 15.994910
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 570.0137787651
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-4.2310046058 0.1626128943 -1.7279735774
****************************************************
* *
* 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 Apr 8 07:55:00 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/SNWC/tntjob_70298/pspw-pbe-C5H10N2O3-70298.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
3: 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
aperiodic cutoff radius : 1.000
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
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 5 O : 3 N : 2 H : 10
number of electrons: spin up= 29 ( 29 per task) down= 29 ( 29 per task) (Fourier space)
number of orbitals : spin up= 29 ( 29 per task) down= 29 ( 29 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Sat Apr 8 07:55:22 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1023372554E+03 -0.12313E-05 0.87288E-04
20 -0.1023372588E+03 -0.72707E-07 0.13753E-06
30 -0.1023372588E+03 -0.55114E-07 0.36919E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Apr 8 07:55:50 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 29.00000 down= 29.00000 (real space)
total energy : -0.1023372588E+03 ( -0.51169E+01/ion)
total orbital energy: -0.2907204297E+02 ( -0.10025E+01/electron)
hartree energy : 0.3950883180E+03 ( 0.13624E+02/electron)
exc-corr energy : -0.2804429394E+02 ( -0.96704E+00/electron)
ion-ion energy : 0.3134541181E+03 ( 0.15673E+02/ion)
kinetic (planewave) : 0.7360747161E+02 ( 0.25382E+01/electron)
V_local (planewave) : -0.8518410053E+03 ( -0.29374E+02/electron)
V_nl (planewave) : -0.4601867227E+01 ( -0.15869E+00/electron)
V_Coul (planewave) : 0.7901766359E+03 ( 0.27247E+02/electron)
V_xc. (planewave) : -0.3641327799E+02 ( -0.12556E+01/electron)
Virial Coefficient : -0.1394960489E+01
orbital energies:
-0.2076144E+00 ( -5.650eV)
-0.2258469E+00 ( -6.146eV)
-0.2497253E+00 ( -6.795eV)
-0.2673867E+00 ( -7.276eV)
-0.2747436E+00 ( -7.476eV)
-0.3182411E+00 ( -8.660eV)
-0.3240433E+00 ( -8.818eV)
-0.3384040E+00 ( -9.209eV)
-0.3470575E+00 ( -9.444eV)
-0.3680021E+00 ( -10.014eV)
-0.3757285E+00 ( -10.224eV)
-0.3923291E+00 ( -10.676eV)
-0.3988927E+00 ( -10.855eV)
-0.4124823E+00 ( -11.224eV)
-0.4243014E+00 ( -11.546eV)
-0.4542150E+00 ( -12.360eV)
-0.4643253E+00 ( -12.635eV)
-0.4851133E+00 ( -13.201eV)
-0.5230654E+00 ( -14.233eV)
-0.5434435E+00 ( -14.788eV)
-0.5627200E+00 ( -15.313eV)
-0.5918077E+00 ( -16.104eV)
-0.6541008E+00 ( -17.799eV)
-0.7391750E+00 ( -20.114eV)
-0.8219839E+00 ( -22.367eV)
-0.8669471E+00 ( -23.591eV)
-0.9209179E+00 ( -25.060eV)
-0.9845183E+00 ( -26.790eV)
-0.9988891E+00 ( -27.181eV)
Total PSPW energy : -0.1023372588E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0324, 0.0153, -0.0320 )
spin down ( -0.0324, 0.0153, -0.0320 )
total ( -0.0324, 0.0153, -0.0320 )
ionic ( -0.0682, 0.0083, -0.0032 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -2.0781, -0.4070, 1.6720 ) au
|mu| = 2.6981 au, 6.8574 Debye
Translation force removed: ( -0.00005 0.00002 0.00002)
============= Ion Gradients =================
Ion Forces:
1 C ( -0.000007 -0.000075 0.000067 )
2 C ( -0.000118 0.000027 0.000102 )
3 C ( -0.000086 -0.000174 -0.000147 )
4 O ( 0.000015 -0.000156 -0.000118 )
5 N ( 0.000182 0.000211 0.000138 )
6 C ( -0.000289 0.000084 0.000053 )
7 C ( -0.000086 0.000127 -0.000038 )
8 O ( 0.000004 0.000146 -0.000121 )
9 O ( -0.000022 -0.000061 0.000056 )
10 N ( 0.000286 -0.000069 0.000056 )
11 H ( 0.000113 0.000032 0.000030 )
12 H ( 0.000023 -0.000036 -0.000024 )
13 H ( 0.000077 0.000091 -0.000009 )
14 H ( 0.000022 -0.000093 -0.000001 )
15 H ( 0.000078 -0.000126 -0.000019 )
16 H ( -0.000020 -0.000193 -0.000132 )
17 H ( 0.000111 -0.000089 -0.000095 )
18 H ( -0.000018 0.000052 -0.000103 )
19 H ( -0.000053 0.000011 0.000062 )
20 H ( -0.000070 -0.000013 0.000173 )
C.O.M. ( -0.000000 0.000000 0.000000 )
===============================================
|F| = 0.826572E-03
|F|/nion = 0.413286E-04
max|Fatom|= 0.311348E-03 ( 0.016eV/Angstrom)
output psi filename:/home/bylaska/SNWC/tntjob_70298/pspw-pbe-C5H10N2O3-70298.movecs
== Timing ==
cputime in seconds
prologue : 0.210481E+02
main loop : 0.296273E+02
epilogue : 0.418191E+01
total : 0.548573E+02
cputime/step: 0.604639E+00 ( 49 evalulations, 21 linesearches)
Time spent doing total step percent
total time : 0.548930E+02 0.112026E+01 100.0 %
i/o time : 0.506231E+01 0.103312E+00 9.2 %
FFTs : 0.625033E+01 0.127558E+00 11.4 %
dot products : 0.185130E+01 0.377816E-01 3.4 %
geodesic : 0.331149E+01 0.675815E-01 6.0 %
fmf_dgemm : 0.285771E+01 0.583206E-01 5.2 %
m_diagonalize : 0.163717E-01 0.334117E-03 0.0 %
exchange correlation : 0.301851E+01 0.616022E-01 5.5 %
local pseudopotentials : 0.755589E+00 0.154202E-01 1.4 %
non-local pseudopotentials : 0.470478E+01 0.960160E-01 8.6 %
structure factors : 0.106469E+00 0.217284E-02 0.2 %
phase factors : 0.135183E-03 0.275884E-05 0.0 %
masking and packing : 0.234152E+01 0.477862E-01 4.3 %
queue fft : 0.967463E+01 0.197441E+00 17.6 %
queue fft (serial) : 0.390190E+01 0.796307E-01 7.1 %
queue fft (message passing): 0.551880E+01 0.112629E+00 10.1 %
non-local psp FFM : 0.128811E+01 0.262879E-01 2.3 %
non-local psp FMF : 0.310085E+01 0.632827E-01 5.6 %
non-local psp FFM A : 0.618942E-01 0.126315E-02 0.1 %
non-local psp FFM B : 0.111492E+01 0.227535E-01 2.0 %
>>> JOB COMPLETED AT Sat Apr 8 07:55:55 2017 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 21 -102.33725882 -2.7D-06 0.00014 0.00004 0.00280 0.01129 3267.2
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 1.53279 -0.00008
2 Stretch 1 6 1.53547 0.00011
3 Stretch 1 11 1.08266 0.00003
4 Stretch 1 12 1.08429 -0.00003
5 Stretch 2 3 1.50733 -0.00004
6 Stretch 2 13 1.08270 0.00000
7 Stretch 2 14 1.08266 0.00004
8 Stretch 3 4 1.23122 -0.00005
9 Stretch 3 5 1.34821 0.00004
10 Stretch 5 15 0.99479 0.00006
11 Stretch 5 16 0.99792 0.00001
12 Stretch 6 7 1.53696 0.00004
13 Stretch 6 10 1.45223 -0.00004
14 Stretch 6 17 1.08322 0.00001
15 Stretch 7 8 1.20468 -0.00014
16 Stretch 7 9 1.34006 -0.00005
17 Stretch 9 18 0.98200 0.00003
18 Stretch 10 19 1.00775 -0.00001
19 Stretch 10 20 1.00444 0.00005
20 Bend 1 2 3 112.68062 -0.00011
21 Bend 1 2 13 110.30822 0.00003
22 Bend 1 2 14 108.64338 0.00003
23 Bend 1 6 7 110.42297 0.00003
24 Bend 1 6 10 108.19840 -0.00004
25 Bend 1 6 17 108.69391 -0.00002
26 Bend 2 1 6 117.17776 -0.00008
27 Bend 2 1 11 110.06514 -0.00001
28 Bend 2 1 12 107.92977 0.00003
29 Bend 2 3 4 122.16159 -0.00003
30 Bend 2 3 5 116.76901 0.00002
31 Bend 3 2 13 107.12976 0.00004
32 Bend 3 2 14 110.77014 0.00004
33 Bend 3 5 15 121.98342 0.00001
34 Bend 3 5 16 118.91276 -0.00002
35 Bend 4 3 5 121.05996 0.00001
36 Bend 6 1 11 106.62723 0.00007
37 Bend 6 1 12 107.95169 0.00002
38 Bend 6 7 8 122.03500 -0.00007
39 Bend 6 7 9 116.51008 0.00013
40 Bend 6 10 19 108.40861 0.00001
41 Bend 6 10 20 109.80322 -0.00005
42 Bend 7 6 10 112.71046 -0.00002
43 Bend 7 6 17 108.61729 0.00001
44 Bend 7 9 18 110.69691 0.00004
45 Bend 8 7 9 121.44475 -0.00006
46 Bend 10 6 17 108.10131 0.00003
47 Bend 11 1 12 106.60329 -0.00002
48 Bend 13 2 14 107.16539 -0.00002
49 Bend 15 5 16 119.08272 0.00001
50 Bend 19 10 20 105.67675 -0.00003
51 Torsion 1 2 3 4 -72.98071 0.00005
52 Torsion 1 2 3 5 105.91225 0.00005
53 Torsion 1 6 7 8 97.04786 -0.00002
54 Torsion 1 6 7 9 -81.80735 -0.00001
55 Torsion 1 6 10 19 -80.85743 -0.00001
56 Torsion 1 6 10 20 164.14831 0.00003
57 Torsion 2 1 6 7 56.96664 0.00001
58 Torsion 2 1 6 10 -179.24868 -0.00003
59 Torsion 2 1 6 17 -62.08655 -0.00002
60 Torsion 2 3 5 15 0.70645 -0.00002
61 Torsion 2 3 5 16 -177.60669 0.00005
62 Torsion 3 2 1 6 56.27778 0.00002
63 Torsion 3 2 1 11 -65.72631 0.00000
64 Torsion 3 2 1 12 178.30240 0.00001
65 Torsion 4 3 2 13 48.51429 0.00004
66 Torsion 4 3 2 14 165.07784 0.00006
67 Torsion 4 3 5 15 179.61243 -0.00001
68 Torsion 4 3 5 16 1.29929 0.00006
69 Torsion 5 3 2 13 -132.59275 0.00005
70 Torsion 5 3 2 14 -16.02919 0.00007
71 Torsion 6 1 2 13 -63.39457 0.00002
72 Torsion 6 1 2 14 179.41330 0.00001
73 Torsion 6 7 9 18 1.91749 -0.00001
74 Torsion 7 6 1 11 -179.26567 -0.00001
75 Torsion 7 6 1 12 -65.04663 0.00000
76 Torsion 7 6 10 19 41.53970 -0.00002
77 Torsion 7 6 10 20 -73.45455 0.00003
78 Torsion 8 7 6 10 -24.09037 0.00003
79 Torsion 8 7 6 17 -143.85242 -0.00001
80 Torsion 8 7 9 18 -176.94500 -0.00000
81 Torsion 9 7 6 10 157.05441 0.00004
82 Torsion 9 7 6 17 37.29236 0.00000
83 Torsion 10 6 1 11 -55.48099 -0.00005
84 Torsion 10 6 1 12 58.73806 -0.00003
85 Torsion 11 1 2 13 174.60133 0.00000
86 Torsion 11 1 2 14 57.40920 -0.00001
87 Torsion 11 1 6 17 61.68114 -0.00004
88 Torsion 12 1 2 13 58.63004 0.00002
89 Torsion 12 1 2 14 -58.56209 0.00001
90 Torsion 12 1 6 17 175.90018 -0.00002
91 Torsion 17 6 10 19 161.59942 0.00001
92 Torsion 17 6 10 20 46.60516 0.00006
****************************************************
* *
* 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 Apr 8 07:55:56 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/SNWC/tntjob_70298/pspw-pbe-C5H10N2O3-70298.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
3: 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
aperiodic cutoff radius : 1.000
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
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 5 O : 3 N : 2 H : 10
number of electrons: spin up= 29 ( 29 per task) down= 29 ( 29 per task) (Fourier space)
number of orbitals : spin up= 29 ( 29 per task) down= 29 ( 29 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Sat Apr 8 07:56:17 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1023372360E+03 -0.93607E-05 0.44418E-03
20 -0.1023372596E+03 -0.43759E-06 0.96727E-06
30 -0.1023372607E+03 -0.84386E-07 0.28917E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Apr 8 07:56:52 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 29.00000 down= 29.00000 (real space)
total energy : -0.1023372607E+03 ( -0.51169E+01/ion)
total orbital energy: -0.2907148190E+02 ( -0.10025E+01/electron)
hartree energy : 0.3950623035E+03 ( 0.13623E+02/electron)
exc-corr energy : -0.2804357953E+02 ( -0.96702E+00/electron)
ion-ion energy : 0.3134277763E+03 ( 0.15671E+02/ion)
kinetic (planewave) : 0.7360486211E+02 ( 0.25381E+01/electron)
V_local (planewave) : -0.8517869828E+03 ( -0.29372E+02/electron)
V_nl (planewave) : -0.4601640229E+01 ( -0.15868E+00/electron)
V_Coul (planewave) : 0.7901246070E+03 ( 0.27246E+02/electron)
V_xc. (planewave) : -0.3641232797E+02 ( -0.12556E+01/electron)
Virial Coefficient : -0.1394966869E+01
orbital energies:
-0.2075818E+00 ( -5.649eV)
-0.2258799E+00 ( -6.147eV)
-0.2496944E+00 ( -6.795eV)
-0.2674422E+00 ( -7.278eV)
-0.2746878E+00 ( -7.475eV)
-0.3182608E+00 ( -8.660eV)
-0.3240180E+00 ( -8.817eV)
-0.3384349E+00 ( -9.209eV)
-0.3470917E+00 ( -9.445eV)
-0.3680298E+00 ( -10.015eV)
-0.3757583E+00 ( -10.225eV)
-0.3924077E+00 ( -10.678eV)
-0.3987423E+00 ( -10.850eV)
-0.4124707E+00 ( -11.224eV)
-0.4243759E+00 ( -11.548eV)
-0.4541609E+00 ( -12.358eV)
-0.4642569E+00 ( -12.633eV)
-0.4851492E+00 ( -13.202eV)
-0.5230386E+00 ( -14.233eV)
-0.5435200E+00 ( -14.790eV)
-0.5626693E+00 ( -15.311eV)
-0.5917960E+00 ( -16.104eV)
-0.6540818E+00 ( -17.799eV)
-0.7391594E+00 ( -20.114eV)
-0.8218927E+00 ( -22.365eV)
-0.8668489E+00 ( -23.588eV)
-0.9209828E+00 ( -25.061eV)
-0.9844231E+00 ( -26.788eV)
-0.9988854E+00 ( -27.181eV)
Total PSPW energy : -0.1023372607E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0328, 0.0154, -0.0325 )
spin down ( -0.0328, 0.0154, -0.0325 )
total ( -0.0328, 0.0154, -0.0325 )
ionic ( -0.0685, 0.0084, -0.0037 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -2.0754, -0.4051, 1.6737 ) au
|mu| = 2.6968 au, 6.8541 Debye
output psi filename:/home/bylaska/SNWC/tntjob_70298/pspw-pbe-C5H10N2O3-70298.movecs
== Timing ==
cputime in seconds
prologue : 0.214551E+02
main loop : 0.347869E+02
epilogue : 0.330686E+01
total : 0.595488E+02
cputime/step: 0.589609E+00 ( 59 evalulations, 26 linesearches)
Time spent doing total step percent
total time : 0.596001E+02 0.101017E+01 100.0 %
i/o time : 0.420933E+01 0.713445E-01 7.1 %
FFTs : 0.747440E+01 0.126685E+00 12.5 %
dot products : 0.197610E+01 0.334932E-01 3.3 %
geodesic : 0.408246E+01 0.691942E-01 6.8 %
fmf_dgemm : 0.353327E+01 0.598859E-01 5.9 %
m_diagonalize : 0.207367E-01 0.351469E-03 0.0 %
exchange correlation : 0.361729E+01 0.613100E-01 6.1 %
local pseudopotentials : 0.309916E+00 0.525281E-02 0.5 %
non-local pseudopotentials : 0.546681E+01 0.926578E-01 9.2 %
structure factors : 0.119304E+00 0.202210E-02 0.2 %
phase factors : 0.137090E-03 0.232355E-05 0.0 %
masking and packing : 0.277012E+01 0.469512E-01 4.6 %
queue fft : 0.116093E+02 0.196767E+00 19.5 %
queue fft (serial) : 0.464262E+01 0.786885E-01 7.8 %
queue fft (message passing): 0.665885E+01 0.112862E+00 11.2 %
non-local psp FFM : 0.156700E+01 0.265594E-01 2.6 %
non-local psp FMF : 0.373394E+01 0.632870E-01 6.3 %
non-local psp FFM A : 0.760163E-01 0.128841E-02 0.1 %
non-local psp FFM B : 0.134417E+01 0.227825E-01 2.3 %
>>> JOB COMPLETED AT Sat Apr 8 07:56:55 2017 <<<
Line search:
step= 1.00 grad=-4.3D-06 hess= 2.4D-06 energy= -102.337261 mode=downhill
new step= 0.89 predicted energy= -102.337261
--------
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 -0.89457336 1.02888499 0.09275400
2 C 6.0000 -1.58628116 -0.32093352 -0.12866846
3 C 6.0000 -1.18698511 -1.35316171 0.89481980
4 O 8.0000 -0.07923249 -1.89072536 0.88580779
5 N 7.0000 -2.09625638 -1.64979968 1.84535629
6 C 6.0000 0.64078779 1.03205652 0.12959209
7 C 6.0000 1.20905164 0.43908534 -1.16943116
8 O 8.0000 1.57004649 1.13436214 -2.08463341
9 O 8.0000 1.26225815 -0.89792234 -1.24332945
10 N 7.0000 1.08691754 2.39381796 0.36641819
11 H 1.0000 -1.22769339 1.46931172 1.02398592
12 H 1.0000 -1.21094261 1.70003027 -0.69788835
13 H 1.0000 -1.32863639 -0.72007302 -1.10164120
14 H 1.0000 -2.65781063 -0.16623983 -0.11952385
15 H 1.0000 -2.99437609 -1.22250470 1.86694188
16 H 1.0000 -1.85203880 -2.30154416 2.56040539
17 H 1.0000 0.96922847 0.42105794 0.96161855
18 H 1.0000 0.88645940 -1.30611489 -0.43307450
19 H 1.0000 1.06412145 2.89326952 -0.50848323
20 H 1.0000 2.04933266 2.39191205 0.65385422
Atomic Mass
-----------
C 12.000000
O 15.994910
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 569.9711338243
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-4.2540600583 0.1673126977 -1.7654325330
****************************************************
* *
* 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 Apr 8 07:56:55 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/SNWC/tntjob_70298/pspw-pbe-C5H10N2O3-70298.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
3: 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
aperiodic cutoff radius : 1.000
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
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 5 O : 3 N : 2 H : 10
number of electrons: spin up= 29 ( 29 per task) down= 29 ( 29 per task) (Fourier space)
number of orbitals : spin up= 29 ( 29 per task) down= 29 ( 29 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Sat Apr 8 07:57:17 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1023372606E+03 -0.12956E-06 0.55294E-05
20 -0.1023372607E+03 -0.94918E-07 0.92266E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Apr 8 07:57:32 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 29.00000 down= 29.00000 (real space)
total energy : -0.1023372607E+03 ( -0.51169E+01/ion)
total orbital energy: -0.2907155298E+02 ( -0.10025E+01/electron)
hartree energy : 0.3950651876E+03 ( 0.13623E+02/electron)
exc-corr energy : -0.2804364673E+02 ( -0.96702E+00/electron)
ion-ion energy : 0.3134307092E+03 ( 0.15672E+02/ion)
kinetic (planewave) : 0.7360516509E+02 ( 0.25381E+01/electron)
V_local (planewave) : -0.8517929714E+03 ( -0.29372E+02/electron)
V_nl (planewave) : -0.4601704390E+01 ( -0.15868E+00/electron)
V_Coul (planewave) : 0.7901303751E+03 ( 0.27246E+02/electron)
V_xc. (planewave) : -0.3641241741E+02 ( -0.12556E+01/electron)
Virial Coefficient : -0.1394966209E+01
orbital energies:
-0.2075923E+00 ( -5.649eV)
-0.2258831E+00 ( -6.147eV)
-0.2496956E+00 ( -6.795eV)
-0.2674394E+00 ( -7.277eV)
-0.2746900E+00 ( -7.475eV)
-0.3182603E+00 ( -8.660eV)
-0.3240217E+00 ( -8.817eV)
-0.3384312E+00 ( -9.209eV)
-0.3470856E+00 ( -9.445eV)
-0.3680291E+00 ( -10.015eV)
-0.3757550E+00 ( -10.225eV)
-0.3924030E+00 ( -10.678eV)
-0.3987542E+00 ( -10.851eV)
-0.4124723E+00 ( -11.224eV)
-0.4243670E+00 ( -11.548eV)
-0.4541673E+00 ( -12.359eV)
-0.4642620E+00 ( -12.633eV)
-0.4851475E+00 ( -13.202eV)
-0.5230382E+00 ( -14.233eV)
-0.5435125E+00 ( -14.790eV)
-0.5626714E+00 ( -15.311eV)
-0.5917959E+00 ( -16.104eV)
-0.6540823E+00 ( -17.799eV)
-0.7391579E+00 ( -20.114eV)
-0.8219088E+00 ( -22.365eV)
-0.8668551E+00 ( -23.589eV)
-0.9209803E+00 ( -25.061eV)
-0.9844303E+00 ( -26.788eV)
-0.9988873E+00 ( -27.181eV)
Total PSPW energy : -0.1023372607E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0327, 0.0154, -0.0325 )
spin down ( -0.0327, 0.0154, -0.0325 )
total ( -0.0327, 0.0154, -0.0325 )
ionic ( -0.0685, 0.0084, -0.0036 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -2.0755, -0.4052, 1.6734 ) au
|mu| = 2.6967 au, 6.8540 Debye
Translation force removed: ( -0.00005 0.00002 0.00003)
============= Ion Gradients =================
Ion Forces:
1 C ( 0.000110 -0.000042 0.000019 )
2 C ( -0.000149 -0.000064 0.000199 )
3 C ( -0.000020 -0.000363 -0.000092 )
4 O ( -0.000063 0.000012 -0.000115 )
5 N ( 0.000208 0.000312 -0.000092 )
6 C ( -0.000368 0.000110 0.000122 )
7 C ( 0.000055 0.000180 0.000125 )
8 O ( -0.000028 0.000074 -0.000122 )
9 O ( 0.000070 0.000017 -0.000033 )
10 N ( 0.000097 -0.000203 0.000121 )
11 H ( 0.000092 -0.000035 0.000018 )
12 H ( -0.000011 -0.000050 -0.000050 )
13 H ( 0.000038 0.000086 0.000012 )
14 H ( 0.000029 -0.000115 -0.000064 )
15 H ( 0.000117 -0.000102 0.000001 )
16 H ( 0.000020 -0.000241 -0.000135 )
17 H ( 0.000080 -0.000111 -0.000131 )
18 H ( -0.000010 0.000114 -0.000124 )
19 H ( -0.000011 -0.000017 0.000062 )
20 H ( -0.000085 -0.000046 0.000131 )
C.O.M. ( -0.000000 0.000000 0.000000 )
===============================================
|F| = 0.965291E-03
|F|/nion = 0.482645E-04
max|Fatom|= 0.403424E-03 ( 0.021eV/Angstrom)
output psi filename:/home/bylaska/SNWC/tntjob_70298/pspw-pbe-C5H10N2O3-70298.movecs
== Timing ==
cputime in seconds
prologue : 0.210367E+02
main loop : 0.166221E+02
epilogue : 0.318524E+01
total : 0.408440E+02
cputime/step: 0.615633E+00 ( 27 evalulations, 11 linesearches)
Time spent doing total step percent
total time : 0.408801E+02 0.151408E+01 100.0 %
i/o time : 0.406794E+01 0.150665E+00 10.0 %
FFTs : 0.344626E+01 0.127639E+00 8.4 %
dot products : 0.103844E+01 0.384607E-01 2.5 %
geodesic : 0.172622E+01 0.639341E-01 4.2 %
fmf_dgemm : 0.150201E+01 0.556301E-01 3.7 %
m_diagonalize : 0.928664E-02 0.343950E-03 0.0 %
exchange correlation : 0.166310E+01 0.615963E-01 4.1 %
local pseudopotentials : 0.737997E+00 0.273332E-01 1.8 %
non-local pseudopotentials : 0.264229E+01 0.978626E-01 6.5 %
structure factors : 0.606571E-01 0.224656E-02 0.1 %
phase factors : 0.138043E-03 0.511272E-05 0.0 %
masking and packing : 0.128770E+01 0.476925E-01 3.1 %
queue fft : 0.531642E+01 0.196905E+00 13.0 %
queue fft (serial) : 0.212243E+01 0.786084E-01 5.2 %
queue fft (message passing): 0.305385E+01 0.113106E+00 7.5 %
non-local psp FFM : 0.717762E+00 0.265838E-01 1.8 %
non-local psp FMF : 0.171048E+01 0.633512E-01 4.2 %
non-local psp FFM A : 0.346101E-01 0.128186E-02 0.1 %
non-local psp FFM B : 0.616287E+00 0.228254E-01 1.5 %
>>> JOB COMPLETED AT Sat Apr 8 07:57:36 2017 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 22 -102.33726069 -1.9D-06 0.00024 0.00006 0.00266 0.00861 3368.2
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 1.53281 0.00001
2 Stretch 1 6 1.53581 0.00017
3 Stretch 1 11 1.08265 0.00005
4 Stretch 1 12 1.08427 -0.00005
5 Stretch 2 3 1.50747 0.00010
6 Stretch 2 13 1.08276 0.00005
7 Stretch 2 14 1.08268 0.00003
8 Stretch 3 4 1.23133 0.00011
9 Stretch 3 5 1.34844 0.00024
10 Stretch 5 15 0.99482 0.00007
11 Stretch 5 16 0.99785 -0.00003
12 Stretch 6 7 1.53688 0.00004
13 Stretch 6 10 1.45242 0.00019
14 Stretch 6 17 1.08326 0.00004
15 Stretch 7 8 1.20471 -0.00010
16 Stretch 7 9 1.34011 0.00007
17 Stretch 9 18 0.98202 0.00007
18 Stretch 10 19 1.00768 -0.00001
19 Stretch 10 20 1.00442 0.00006
20 Bend 1 2 3 112.66787 0.00007
21 Bend 1 2 13 110.30711 -0.00004
22 Bend 1 2 14 108.63745 -0.00001
23 Bend 1 6 7 110.40011 -0.00008
24 Bend 1 6 10 108.23542 0.00000
25 Bend 1 6 17 108.68506 0.00001
26 Bend 2 1 6 117.15642 -0.00011
27 Bend 2 1 11 110.09880 0.00004
28 Bend 2 1 12 107.94362 0.00002
29 Bend 2 3 4 122.15866 -0.00002
30 Bend 2 3 5 116.78360 0.00006
31 Bend 3 2 13 107.13696 -0.00001
32 Bend 3 2 14 110.74769 -0.00003
33 Bend 3 5 15 121.97675 -0.00000
34 Bend 3 5 16 118.93286 0.00000
35 Bend 4 3 5 121.04820 -0.00005
36 Bend 6 1 11 106.62628 0.00007
37 Bend 6 1 12 107.93324 0.00001
38 Bend 6 7 8 122.02149 -0.00007
39 Bend 6 7 9 116.50179 0.00006
40 Bend 6 10 19 108.43254 0.00003
41 Bend 6 10 20 109.82815 0.00000
42 Bend 7 6 10 112.70537 0.00005
43 Bend 7 6 17 108.63116 0.00002
44 Bend 7 9 18 110.73304 0.00008
45 Bend 8 7 9 121.46716 0.00002
46 Bend 10 6 17 108.08693 0.00001
47 Bend 11 1 12 106.59623 -0.00003
48 Bend 13 2 14 107.20324 0.00002
49 Bend 15 5 16 119.07440 0.00000
50 Bend 19 10 20 105.72846 -0.00002
51 Torsion 1 2 3 4 -73.21448 0.00005
52 Torsion 1 2 3 5 105.67241 0.00010
53 Torsion 1 6 7 8 97.06270 0.00001
54 Torsion 1 6 7 9 -81.82776 0.00001
55 Torsion 1 6 10 19 -80.97397 0.00004
56 Torsion 1 6 10 20 163.94363 0.00005
57 Torsion 2 1 6 7 57.00831 -0.00008
58 Torsion 2 1 6 10 -179.20337 -0.00007
59 Torsion 2 1 6 17 -62.04280 -0.00006
60 Torsion 2 3 5 15 0.96864 -0.00000
61 Torsion 2 3 5 16 -177.56255 0.00003
62 Torsion 3 2 1 6 56.29775 0.00005
63 Torsion 3 2 1 11 -65.71709 -0.00000
64 Torsion 3 2 1 12 178.29410 0.00000
65 Torsion 4 3 2 13 48.27614 0.00004
66 Torsion 4 3 2 14 164.87711 0.00003
67 Torsion 4 3 5 15 179.86874 0.00005
68 Torsion 4 3 5 16 1.33755 0.00008
69 Torsion 5 3 2 13 -132.83697 0.00009
70 Torsion 5 3 2 14 -16.23599 0.00008
71 Torsion 6 1 2 13 -63.37451 0.00004
72 Torsion 6 1 2 14 179.39173 0.00005
73 Torsion 6 7 9 18 1.93797 -0.00002
74 Torsion 7 6 1 11 -179.19514 -0.00004
75 Torsion 7 6 1 12 -64.99342 -0.00004
76 Torsion 7 6 10 19 41.41694 -0.00003
77 Torsion 7 6 10 20 -73.66547 -0.00002
78 Torsion 8 7 6 10 -24.10323 0.00004
79 Torsion 8 7 6 17 -143.85344 -0.00001
80 Torsion 8 7 9 18 -176.95911 -0.00002
81 Torsion 9 7 6 10 157.00631 0.00004
82 Torsion 9 7 6 17 37.25610 -0.00001
83 Torsion 10 6 1 11 -55.40682 -0.00004
84 Torsion 10 6 1 12 58.79490 -0.00003
85 Torsion 11 1 2 13 174.61065 -0.00001
86 Torsion 11 1 2 14 57.37689 -0.00000
87 Torsion 11 1 6 17 61.75375 -0.00002
88 Torsion 12 1 2 13 58.62184 -0.00000
89 Torsion 12 1 2 14 -58.61192 0.00000
90 Torsion 12 1 6 17 175.95547 -0.00002
91 Torsion 17 6 10 19 161.48114 0.00003
92 Torsion 17 6 10 20 46.39874 0.00004
Restricting large step in mode 1 eval= 1.6D-04 step=-7.7D-01 new=-3.0D-01
****************************************************
* *
* 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 Apr 8 07:57:37 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/SNWC/tntjob_70298/pspw-pbe-C5H10N2O3-70298.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
3: 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
aperiodic cutoff radius : 1.000
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
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 5 O : 3 N : 2 H : 10
number of electrons: spin up= 29 ( 29 per task) down= 29 ( 29 per task) (Fourier space)
number of orbitals : spin up= 29 ( 29 per task) down= 29 ( 29 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Sat Apr 8 07:57:58 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1023335308E+03 -0.13420E-02 0.59418E-01
- 10 steepest descent iterations performed
20 -0.1023369938E+03 -0.29942E-04 0.14831E-03
30 -0.1023371015E+03 -0.23510E-05 0.53875E-05
40 -0.1023371111E+03 -0.27437E-06 0.45564E-06
50 -0.1023371119E+03 -0.87843E-07 0.23580E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Apr 8 07:59:02 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 29.00000 down= 29.00000 (real space)
total energy : -0.1023371119E+03 ( -0.51169E+01/ion)
total orbital energy: -0.2907076062E+02 ( -0.10024E+01/electron)
hartree energy : 0.3948780203E+03 ( 0.13616E+02/electron)
exc-corr energy : -0.2803797792E+02 ( -0.96683E+00/electron)
ion-ion energy : 0.3132448066E+03 ( 0.15662E+02/ion)
kinetic (planewave) : 0.7358516327E+02 ( 0.25374E+01/electron)
V_local (planewave) : -0.8514069601E+03 ( -0.29359E+02/electron)
V_nl (planewave) : -0.4600163984E+01 ( -0.15863E+00/electron)
V_Coul (planewave) : 0.7897560406E+03 ( 0.27233E+02/electron)
V_xc. (planewave) : -0.3640484037E+02 ( -0.12553E+01/electron)
Virial Coefficient : -0.1395062800E+01
orbital energies:
-0.2073641E+00 ( -5.643eV)
-0.2262162E+00 ( -6.156eV)
-0.2494353E+00 ( -6.788eV)
-0.2681000E+00 ( -7.295eV)
-0.2741477E+00 ( -7.460eV)
-0.3184044E+00 ( -8.664eV)
-0.3238748E+00 ( -8.813eV)
-0.3388150E+00 ( -9.220eV)
-0.3476280E+00 ( -9.460eV)
-0.3682827E+00 ( -10.022eV)
-0.3762729E+00 ( -10.239eV)
-0.3931271E+00 ( -10.698eV)
-0.3971913E+00 ( -10.808eV)
-0.4125881E+00 ( -11.227eV)
-0.4249136E+00 ( -11.563eV)
-0.4537986E+00 ( -12.349eV)
-0.4637431E+00 ( -12.619eV)
-0.4855279E+00 ( -13.212eV)
-0.5228675E+00 ( -14.228eV)
-0.5443177E+00 ( -14.812eV)
-0.5623196E+00 ( -15.302eV)
-0.5916963E+00 ( -16.101eV)
-0.6538791E+00 ( -17.793eV)
-0.7391448E+00 ( -20.113eV)
-0.8212304E+00 ( -22.347eV)
-0.8660194E+00 ( -23.566eV)
-0.9217352E+00 ( -25.082eV)
-0.9836649E+00 ( -26.767eV)
-0.9990748E+00 ( -27.186eV)
Total PSPW energy : -0.1023371119E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0346, 0.0169, -0.0369 )
spin down ( -0.0346, 0.0169, -0.0369 )
total ( -0.0346, 0.0169, -0.0369 )
ionic ( -0.0700, 0.0102, -0.0079 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -2.0542, -0.3909, 1.6816 ) au
|mu| = 2.6833 au, 6.8199 Debye
output psi filename:/home/bylaska/SNWC/tntjob_70298/pspw-pbe-C5H10N2O3-70298.movecs
== Timing ==
cputime in seconds
prologue : 0.210405E+02
main loop : 0.650320E+02
epilogue : 0.321088E+01
total : 0.892834E+02
cputime/step: 0.580643E+00 ( 112 evalulations, 45 linesearches)
Time spent doing total step percent
total time : 0.893192E+02 0.797493E+00 100.0 %
i/o time : 0.409491E+01 0.365617E-01 4.6 %
FFTs : 0.141597E+02 0.126426E+00 15.9 %
dot products : 0.366169E+01 0.326936E-01 4.1 %
geodesic : 0.706887E+01 0.631149E-01 7.9 %
fmf_dgemm : 0.620150E+01 0.553705E-01 6.9 %
m_diagonalize : 0.353079E-01 0.315249E-03 0.0 %
exchange correlation : 0.687976E+01 0.614264E-01 7.7 %
local pseudopotentials : 0.310844E+00 0.277539E-02 0.3 %
non-local pseudopotentials : 0.103681E+02 0.925723E-01 11.6 %
structure factors : 0.229049E+00 0.204508E-02 0.3 %
phase factors : 0.133276E-03 0.118996E-05 0.0 %
masking and packing : 0.521957E+01 0.466033E-01 5.8 %
queue fft : 0.220576E+02 0.196943E+00 24.7 %
queue fft (serial) : 0.881560E+01 0.787107E-01 9.9 %
queue fft (message passing): 0.126604E+02 0.113039E+00 14.2 %
non-local psp FFM : 0.296565E+01 0.264791E-01 3.3 %
non-local psp FMF : 0.708035E+01 0.632174E-01 7.9 %
non-local psp FFM A : 0.143557E+00 0.128176E-02 0.2 %
non-local psp FFM B : 0.255232E+01 0.227885E-01 2.9 %
>>> JOB COMPLETED AT Sat Apr 8 07:59:06 2017 <<<
Line search:
step= 1.00 grad=-4.3D-05 hess= 1.9D-04 energy= -102.337112 mode=bracket
new step= 0.11 predicted energy= -102.337263
--------
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 -0.89591540 1.02788552 0.09131215
2 C 6.0000 -1.58659540 -0.32240078 -0.13051345
3 C 6.0000 -1.18702376 -1.35369460 0.89399787
4 O 8.0000 -0.08067457 -1.89431682 0.88263080
5 N 7.0000 -2.09389342 -1.64563048 1.84860430
6 C 6.0000 0.63978009 1.03132943 0.12938036
7 C 6.0000 1.20873229 0.44024861 -1.17005579
8 O 8.0000 1.57029520 1.13710963 -2.08387143
9 O 8.0000 1.26263089 -0.89668732 -1.24525307
10 N 7.0000 1.08662767 2.39265341 0.36846532
11 H 1.0000 -1.22972471 1.46881291 1.02204612
12 H 1.0000 -1.21136613 1.69884011 -0.69984232
13 H 1.0000 -1.32775252 -0.72164568 -1.10319319
14 H 1.0000 -2.65825071 -0.16843262 -0.12152336
15 H 1.0000 -2.99259341 -1.21947638 1.86930606
16 H 1.0000 -1.84912696 -2.29579712 2.56480336
17 H 1.0000 0.96755969 0.41925279 0.96094224
18 H 1.0000 0.88637633 -1.30642572 -0.43598344
19 H 1.0000 1.06630431 2.89324542 -0.50575800
20 H 1.0000 2.04798770 2.38989891 0.65938597
Atomic Mass
-----------
C 12.000000
O 15.994910
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 569.9329861881
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-4.2699635981 0.1823324117 -1.8095107732
****************************************************
* *
* 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 Apr 8 07:59:08 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/SNWC/tntjob_70298/pspw-pbe-C5H10N2O3-70298.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
3: 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
aperiodic cutoff radius : 1.000
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
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 5 O : 3 N : 2 H : 10
number of electrons: spin up= 29 ( 29 per task) down= 29 ( 29 per task) (Fourier space)
number of orbitals : spin up= 29 ( 29 per task) down= 29 ( 29 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Sat Apr 8 07:59:29 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1023344405E+03 -0.10591E-02 0.46814E-01
- 10 steepest descent iterations performed
20 -0.1023371679E+03 -0.23429E-04 0.11546E-03
30 -0.1023372517E+03 -0.17955E-05 0.40869E-05
40 -0.1023372590E+03 -0.20533E-06 0.33365E-06
50 -0.1023372595E+03 -0.91054E-07 0.12867E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Apr 8 08:00:32 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 29.00000 down= 29.00000 (real space)
total energy : -0.1023372595E+03 ( -0.51169E+01/ion)
total orbital energy: -0.2907143414E+02 ( -0.10025E+01/electron)
hartree energy : 0.3950441771E+03 ( 0.13622E+02/electron)
exc-corr energy : -0.2804302312E+02 ( -0.96700E+00/electron)
ion-ion energy : 0.3134097894E+03 ( 0.15670E+02/ion)
kinetic (planewave) : 0.7360295933E+02 ( 0.25380E+01/electron)
V_local (planewave) : -0.8517496391E+03 ( -0.29371E+02/electron)
V_nl (planewave) : -0.4601523126E+01 ( -0.15867E+00/electron)
V_Coul (planewave) : 0.7900883542E+03 ( 0.27244E+02/electron)
V_xc. (planewave) : -0.3641158549E+02 ( -0.12556E+01/electron)
Virial Coefficient : -0.1394976430E+01
orbital energies:
-0.2075677E+00 ( -5.648eV)
-0.2259175E+00 ( -6.148eV)
-0.2496662E+00 ( -6.794eV)
-0.2675097E+00 ( -7.279eV)
-0.2746273E+00 ( -7.473eV)
-0.3182734E+00 ( -8.661eV)
-0.3240039E+00 ( -8.817eV)
-0.3384768E+00 ( -9.210eV)
-0.3471501E+00 ( -9.447eV)
-0.3680588E+00 ( -10.015eV)
-0.3758137E+00 ( -10.226eV)
-0.3924847E+00 ( -10.680eV)
-0.3985784E+00 ( -10.846eV)
-0.4124805E+00 ( -11.224eV)
-0.4244306E+00 ( -11.549eV)
-0.4541283E+00 ( -12.358eV)
-0.4642051E+00 ( -12.632eV)
-0.4851893E+00 ( -13.203eV)
-0.5230209E+00 ( -14.232eV)
-0.5435974E+00 ( -14.792eV)
-0.5626338E+00 ( -15.310eV)
-0.5917858E+00 ( -16.103eV)
-0.6540589E+00 ( -17.798eV)
-0.7391600E+00 ( -20.114eV)
-0.8218298E+00 ( -22.363eV)
-0.8667627E+00 ( -23.586eV)
-0.9210601E+00 ( -25.064eV)
-0.9843433E+00 ( -26.786eV)
-0.9989022E+00 ( -27.182eV)
Total PSPW energy : -0.1023372595E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0329, 0.0155, -0.0330 )
spin down ( -0.0329, 0.0155, -0.0330 )
total ( -0.0329, 0.0155, -0.0330 )
ionic ( -0.0687, 0.0086, -0.0041 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -2.0731, -0.4039, 1.6741 ) au
|mu| = 2.6951 au, 6.8499 Debye
Translation force removed: ( -0.00005 0.00002 0.00004)
============= Ion Gradients =================
Ion Forces:
1 C ( 0.000398 0.000125 0.000014 )
2 C ( -0.000190 -0.000066 0.000301 )
3 C ( 0.000013 -0.000598 -0.000081 )
4 O ( -0.000018 0.000572 0.000176 )
5 N ( 0.000090 0.000203 -0.000477 )
6 C ( -0.000372 0.000226 0.000177 )
7 C ( 0.000124 0.000218 0.000236 )
8 O ( -0.000069 -0.000303 -0.000254 )
9 O ( 0.000037 -0.000146 0.000025 )
10 N ( -0.000030 -0.000203 0.000057 )
11 H ( 0.000083 -0.000060 0.000049 )
12 H ( -0.000048 -0.000057 -0.000052 )
13 H ( -0.000044 0.000135 0.000088 )
14 H ( 0.000031 -0.000081 -0.000119 )
15 H ( 0.000134 -0.000062 0.000021 )
16 H ( 0.000035 -0.000324 -0.000174 )
17 H ( 0.000087 -0.000092 -0.000162 )
18 H ( -0.000009 0.000166 -0.000158 )
19 H ( -0.000006 -0.000009 -0.000019 )
20 H ( -0.000123 -0.000029 0.000011 )
C.O.M. ( -0.000000 -0.000000 0.000000 )
===============================================
|F| = 0.148777E-02
|F|/nion = 0.743884E-04
max|Fatom|= 0.603233E-03 ( 0.031eV/Angstrom)
output psi filename:/home/bylaska/SNWC/tntjob_70298/pspw-pbe-C5H10N2O3-70298.movecs
== Timing ==
cputime in seconds
prologue : 0.210323E+02
main loop : 0.644583E+02
epilogue : 0.332872E+01
total : 0.888193E+02
cputime/step: 0.585984E+00 ( 110 evalulations, 44 linesearches)
Time spent doing total step percent
total time : 0.888548E+02 0.807771E+00 100.0 %
i/o time : 0.420877E+01 0.382615E-01 4.7 %
FFTs : 0.139159E+02 0.126508E+00 15.7 %
dot products : 0.376616E+01 0.342378E-01 4.2 %
geodesic : 0.691508E+01 0.628644E-01 7.8 %
fmf_dgemm : 0.606819E+01 0.551653E-01 6.8 %
m_diagonalize : 0.348189E-01 0.316535E-03 0.0 %
exchange correlation : 0.677568E+01 0.615971E-01 7.6 %
local pseudopotentials : 0.738124E+00 0.671022E-02 0.8 %
non-local pseudopotentials : 0.103381E+02 0.939831E-01 11.6 %
structure factors : 0.227543E+00 0.206857E-02 0.3 %
phase factors : 0.138043E-03 0.125494E-05 0.0 %
masking and packing : 0.513975E+01 0.467250E-01 5.8 %
queue fft : 0.216696E+02 0.196997E+00 24.4 %
queue fft (serial) : 0.865649E+01 0.786954E-01 9.7 %
queue fft (message passing): 0.124402E+02 0.113093E+00 14.0 %
non-local psp FFM : 0.293682E+01 0.266984E-01 3.3 %
non-local psp FMF : 0.695144E+01 0.631949E-01 7.8 %
non-local psp FFM A : 0.141789E+00 0.128899E-02 0.2 %
non-local psp FFM B : 0.250943E+01 0.228130E-01 2.8 %
>>> JOB COMPLETED AT Sat Apr 8 08:00:37 2017 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 23 -102.33725947 1.2D-06 0.00047 0.00013 0.00397 0.01107 3548.6
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 1.53281 0.00007
2 Stretch 1 6 1.53617 0.00034
3 Stretch 1 11 1.08264 -0.00000
4 Stretch 1 12 1.08426 -0.00003
5 Stretch 2 3 1.50760 0.00023
6 Stretch 2 13 1.08282 0.00017
7 Stretch 2 14 1.08270 0.00003
8 Stretch 3 4 1.23143 0.00031
9 Stretch 3 5 1.34867 0.00047
10 Stretch 5 15 0.99484 0.00009
11 Stretch 5 16 0.99778 -0.00008
12 Stretch 6 7 1.53676 -0.00012
13 Stretch 6 10 1.45260 0.00025
14 Stretch 6 17 1.08332 0.00005
15 Stretch 7 8 1.20474 0.00003
16 Stretch 7 9 1.34013 -0.00001
17 Stretch 9 18 0.98202 0.00015
18 Stretch 10 19 1.00761 -0.00003
19 Stretch 10 20 1.00442 0.00011
20 Bend 1 2 3 112.63353 -0.00004
21 Bend 1 2 13 110.30925 0.00018
22 Bend 1 2 14 108.63422 -0.00014
23 Bend 1 6 7 110.38327 0.00008
24 Bend 1 6 10 108.28262 0.00000
25 Bend 1 6 17 108.67700 -0.00005
26 Bend 2 1 6 117.13044 0.00036
27 Bend 2 1 11 110.13620 -0.00020
28 Bend 2 1 12 107.96490 -0.00000
29 Bend 2 3 4 122.15183 0.00008
30 Bend 2 3 5 116.79905 -0.00002
31 Bend 3 2 13 107.14950 -0.00000
32 Bend 3 2 14 110.73050 -0.00001
33 Bend 3 5 15 121.96781 -0.00004
34 Bend 3 5 16 118.95745 0.00006
35 Bend 4 3 5 121.03902 -0.00007
36 Bend 6 1 11 106.61959 -0.00006
37 Bend 6 1 12 107.91116 -0.00015
38 Bend 6 7 8 122.00610 -0.00033
39 Bend 6 7 9 116.49041 0.00019
40 Bend 6 10 19 108.45670 0.00002
41 Bend 6 10 20 109.84854 0.00002
42 Bend 7 6 10 112.69000 -0.00014
43 Bend 7 6 17 108.64661 0.00010
44 Bend 7 9 18 110.76850 0.00011
45 Bend 8 7 9 121.49471 0.00014
46 Bend 10 6 17 108.06424 -0.00000
47 Bend 11 1 12 106.59252 0.00003
48 Bend 13 2 14 107.24745 0.00002
49 Bend 15 5 16 119.06472 -0.00002
50 Bend 19 10 20 105.78135 -0.00001
51 Torsion 1 2 3 4 -73.53012 -0.00027
52 Torsion 1 2 3 5 105.32461 -0.00025
53 Torsion 1 6 7 8 97.07618 0.00001
54 Torsion 1 6 7 9 -81.86089 -0.00004
55 Torsion 1 6 10 19 -81.06645 -0.00001
56 Torsion 1 6 10 20 163.76377 -0.00002
57 Torsion 2 1 6 7 57.09486 0.00021
58 Torsion 2 1 6 10 -179.11534 0.00009
59 Torsion 2 1 6 17 -61.96019 0.00006
60 Torsion 2 3 5 15 1.33531 0.00002
61 Torsion 2 3 5 16 -177.50174 0.00010
62 Torsion 3 2 1 6 56.30086 0.00008
63 Torsion 3 2 1 11 -65.71656 0.00006
64 Torsion 3 2 1 12 178.26686 0.00013
65 Torsion 4 3 2 13 47.95049 -0.00007
66 Torsion 4 3 2 14 164.60237 -0.00006
67 Torsion 4 3 5 15 -179.79635 0.00005
68 Torsion 4 3 5 16 1.36659 0.00012
69 Torsion 5 3 2 13 -133.19479 -0.00005
70 Torsion 5 3 2 14 -16.54290 -0.00004
71 Torsion 6 1 2 13 -63.36604 -0.00001
72 Torsion 6 1 2 14 179.34743 -0.00005
73 Torsion 6 7 9 18 1.97422 -0.00001
74 Torsion 7 6 1 11 -179.08274 0.00014
75 Torsion 7 6 1 12 -64.89901 0.00008
76 Torsion 7 6 10 19 41.32629 0.00001
77 Torsion 7 6 10 20 -73.84349 -0.00000
78 Torsion 8 7 6 10 -24.12774 0.00004
79 Torsion 8 7 6 17 -143.85031 0.00006
80 Torsion 8 7 9 18 -176.96871 -0.00005
81 Torsion 9 7 6 10 156.93519 -0.00001
82 Torsion 9 7 6 17 37.21263 0.00001
83 Torsion 10 6 1 11 -55.29295 0.00003
84 Torsion 10 6 1 12 58.89079 -0.00003
85 Torsion 11 1 2 13 174.61654 -0.00004
86 Torsion 11 1 2 14 57.33001 -0.00008
87 Torsion 11 1 6 17 61.86221 0.00000
88 Torsion 12 1 2 13 58.59997 0.00003
89 Torsion 12 1 2 14 -58.68657 -0.00001
90 Torsion 12 1 6 17 176.04595 -0.00006
91 Torsion 17 6 10 19 161.38501 0.00004
92 Torsion 17 6 10 20 46.21523 0.00004
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 Apr 8 08:00:37 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/SNWC/tntjob_70298/pspw-pbe-C5H10N2O3-70298.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
3: 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
aperiodic cutoff radius : 1.000
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
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 5 O : 3 N : 2 H : 10
number of electrons: spin up= 29 ( 29 per task) down= 29 ( 29 per task) (Fourier space)
number of orbitals : spin up= 29 ( 29 per task) down= 29 ( 29 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Sat Apr 8 08:00:58 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1023372533E+03 -0.31107E-05 0.18476E-03
20 -0.1023372613E+03 -0.15276E-06 0.32474E-06
30 -0.1023372615E+03 -0.87773E-07 0.25523E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Apr 8 08:01:29 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 29.00000 down= 29.00000 (real space)
total energy : -0.1023372615E+03 ( -0.51169E+01/ion)
total orbital energy: -0.2907199034E+02 ( -0.10025E+01/electron)
hartree energy : 0.3950585333E+03 ( 0.13623E+02/electron)
exc-corr energy : -0.2804340484E+02 ( -0.96701E+00/electron)
ion-ion energy : 0.3134245736E+03 ( 0.15671E+02/ion)
kinetic (planewave) : 0.7360434629E+02 ( 0.25381E+01/electron)
V_local (planewave) : -0.8517796079E+03 ( -0.29372E+02/electron)
V_nl (planewave) : -0.4601701910E+01 ( -0.15868E+00/electron)
V_Coul (planewave) : 0.7901170665E+03 ( 0.27245E+02/electron)
V_xc. (planewave) : -0.3641209334E+02 ( -0.12556E+01/electron)
Virial Coefficient : -0.1394976544E+01
orbital energies:
-0.2075552E+00 ( -5.648eV)
-0.2259360E+00 ( -6.148eV)
-0.2496770E+00 ( -6.794eV)
-0.2674948E+00 ( -7.279eV)
-0.2746519E+00 ( -7.474eV)
-0.3182528E+00 ( -8.660eV)
-0.3240244E+00 ( -8.817eV)
-0.3384829E+00 ( -9.211eV)
-0.3471302E+00 ( -9.446eV)
-0.3680443E+00 ( -10.015eV)
-0.3758046E+00 ( -10.226eV)
-0.3924595E+00 ( -10.679eV)
-0.3986641E+00 ( -10.848eV)
-0.4124641E+00 ( -11.224eV)
-0.4244495E+00 ( -11.550eV)
-0.4541369E+00 ( -12.358eV)
-0.4642207E+00 ( -12.632eV)
-0.4852090E+00 ( -13.203eV)
-0.5230398E+00 ( -14.233eV)
-0.5435711E+00 ( -14.791eV)
-0.5626600E+00 ( -15.311eV)
-0.5917891E+00 ( -16.104eV)
-0.6540840E+00 ( -17.799eV)
-0.7391719E+00 ( -20.114eV)
-0.8218653E+00 ( -22.364eV)
-0.8668234E+00 ( -23.588eV)
-0.9210286E+00 ( -25.063eV)
-0.9843938E+00 ( -26.787eV)
-0.9989104E+00 ( -27.182eV)
Total PSPW energy : -0.1023372615E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0331, 0.0156, -0.0329 )
spin down ( -0.0331, 0.0156, -0.0329 )
total ( -0.0331, 0.0156, -0.0329 )
ionic ( -0.0689, 0.0086, -0.0040 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -2.0732, -0.4053, 1.6743 ) au
|mu| = 2.6954 au, 6.8507 Debye
output psi filename:/home/bylaska/SNWC/tntjob_70298/pspw-pbe-C5H10N2O3-70298.movecs
== Timing ==
cputime in seconds
prologue : 0.210418E+02
main loop : 0.310006E+02
epilogue : 0.364050E+01
total : 0.556829E+02
cputime/step: 0.607855E+00 ( 51 evalulations, 22 linesearches)
Time spent doing total step percent
total time : 0.557175E+02 0.109250E+01 100.0 %
i/o time : 0.452671E+01 0.887591E-01 8.1 %
FFTs : 0.684566E+01 0.134229E+00 12.3 %
dot products : 0.176642E+01 0.346358E-01 3.2 %
geodesic : 0.347685E+01 0.681736E-01 6.2 %
fmf_dgemm : 0.299591E+01 0.587433E-01 5.4 %
m_diagonalize : 0.176856E-01 0.346777E-03 0.0 %
exchange correlation : 0.337699E+01 0.662155E-01 6.1 %
local pseudopotentials : 0.311470E+00 0.610726E-02 0.6 %
non-local pseudopotentials : 0.476762E+01 0.934827E-01 8.6 %
structure factors : 0.104031E+00 0.203983E-02 0.2 %
phase factors : 0.142812E-03 0.280023E-05 0.0 %
masking and packing : 0.246005E+01 0.482362E-01 4.4 %
queue fft : 0.104855E+02 0.205599E+00 18.8 %
queue fft (serial) : 0.401374E+01 0.787009E-01 7.2 %
queue fft (message passing): 0.620872E+01 0.121740E+00 11.1 %
non-local psp FFM : 0.140786E+01 0.276051E-01 2.5 %
non-local psp FMF : 0.321546E+01 0.630481E-01 5.8 %
non-local psp FFM A : 0.648818E-01 0.127219E-02 0.1 %
non-local psp FFM B : 0.115855E+01 0.227168E-01 2.1 %
>>> JOB COMPLETED AT Sat Apr 8 08:01:33 2017 <<<
Line search:
step= 0.50 grad=-1.1D-05 hess= 1.4D-05 energy= -102.337262 mode=downhill
new step= 0.39 predicted energy= -102.337262
--------
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 -0.89574694 1.02825799 0.09157375
2 C 6.0000 -1.58653936 -0.32202565 -0.12991298
3 C 6.0000 -1.18687968 -1.35346788 0.89435206
4 O 8.0000 -0.08010798 -1.89312879 0.88375201
5 N 7.0000 -2.09434065 -1.64661266 1.84781994
6 C 6.0000 0.63982987 1.03160662 0.12930291
7 C 6.0000 1.20831352 0.44008998 -1.17015025
8 O 8.0000 1.56878864 1.13633156 -2.08490944
9 O 8.0000 1.26277476 -0.89686519 -1.24441481
10 N 7.0000 1.08691641 2.39284635 0.36799077
11 H 1.0000 -1.22919076 1.46940054 1.02231011
12 H 1.0000 -1.21126376 1.69904348 -0.69971718
13 H 1.0000 -1.32768458 -0.72119192 -1.10258758
14 H 1.0000 -2.65818438 -0.16819684 -0.12107675
15 H 1.0000 -2.99293864 -1.22033101 1.86854997
16 H 1.0000 -1.85002708 -2.29772055 2.56334957
17 H 1.0000 0.96785570 0.41972717 0.96086615
18 H 1.0000 0.88659207 -1.30587624 -0.43477212
19 H 1.0000 1.06702761 2.89295281 -0.50655782
20 H 1.0000 2.04818242 2.38992949 0.65911221
Atomic Mass
-----------
C 12.000000
O 15.994910
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 569.9538451970
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-4.2822955293 0.1867797769 -1.8017279927
****************************************************
* *
* 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 Apr 8 08:01:33 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/SNWC/tntjob_70298/pspw-pbe-C5H10N2O3-70298.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
3: 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
aperiodic cutoff radius : 1.000
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
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 5 O : 3 N : 2 H : 10
number of electrons: spin up= 29 ( 29 per task) down= 29 ( 29 per task) (Fourier space)
number of orbitals : spin up= 29 ( 29 per task) down= 29 ( 29 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Sat Apr 8 08:01:54 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1023372611E+03 -0.15465E-06 0.83535E-05
20 -0.1023372613E+03 -0.71554E-07 0.31156E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Apr 8 08:02:11 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 29.00000 down= 29.00000 (real space)
total energy : -0.1023372613E+03 ( -0.51169E+01/ion)
total orbital energy: -0.2907186522E+02 ( -0.10025E+01/electron)
hartree energy : 0.3950554965E+03 ( 0.13623E+02/electron)
exc-corr energy : -0.2804333312E+02 ( -0.96701E+00/electron)
ion-ion energy : 0.3134214358E+03 ( 0.15671E+02/ion)
kinetic (planewave) : 0.7360401272E+02 ( 0.25381E+01/electron)
V_local (planewave) : -0.8517732695E+03 ( -0.29371E+02/electron)
V_nl (planewave) : -0.4601603609E+01 ( -0.15868E+00/electron)
V_Coul (planewave) : 0.7901109929E+03 ( 0.27245E+02/electron)
V_xc. (planewave) : -0.3641199773E+02 ( -0.12556E+01/electron)
Virial Coefficient : -0.1394976634E+01
orbital energies:
-0.2075522E+00 ( -5.648eV)
-0.2259261E+00 ( -6.148eV)
-0.2496775E+00 ( -6.794eV)
-0.2674954E+00 ( -7.279eV)
-0.2746515E+00 ( -7.474eV)
-0.3182553E+00 ( -8.660eV)
-0.3240194E+00 ( -8.817eV)
-0.3384818E+00 ( -9.211eV)
-0.3471362E+00 ( -9.446eV)
-0.3680445E+00 ( -10.015eV)
-0.3758060E+00 ( -10.226eV)
-0.3924615E+00 ( -10.680eV)
-0.3986505E+00 ( -10.848eV)
-0.4124671E+00 ( -11.224eV)
-0.4244453E+00 ( -11.550eV)
-0.4541339E+00 ( -12.358eV)
-0.4642191E+00 ( -12.632eV)
-0.4852021E+00 ( -13.203eV)
-0.5230398E+00 ( -14.233eV)
-0.5435765E+00 ( -14.792eV)
-0.5626577E+00 ( -15.311eV)
-0.5917891E+00 ( -16.104eV)
-0.6540793E+00 ( -17.799eV)
-0.7391717E+00 ( -20.114eV)
-0.8218524E+00 ( -22.364eV)
-0.8668153E+00 ( -23.587eV)
-0.9210315E+00 ( -25.063eV)
-0.9843864E+00 ( -26.787eV)
-0.9989078E+00 ( -27.182eV)
Total PSPW energy : -0.1023372613E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0331, 0.0156, -0.0329 )
spin down ( -0.0331, 0.0156, -0.0329 )
total ( -0.0331, 0.0156, -0.0329 )
ionic ( -0.0688, 0.0086, -0.0040 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -2.0733, -0.4053, 1.6744 ) au
|mu| = 2.6956 au, 6.8512 Debye
Translation force removed: ( -0.00004 0.00003 0.00002)
============= Ion Gradients =================
Ion Forces:
1 C ( 0.000351 0.000144 0.000015 )
2 C ( -0.000132 -0.000038 0.000268 )
3 C ( 0.000002 -0.000505 -0.000090 )
4 O ( -0.000089 0.000263 -0.000028 )
5 N ( 0.000140 0.000306 -0.000227 )
6 C ( -0.000281 0.000223 0.000171 )
7 C ( 0.000130 0.000200 0.000145 )
8 O ( -0.000095 -0.000218 -0.000169 )
9 O ( 0.000007 -0.000138 -0.000018 )
10 N ( -0.000006 -0.000157 0.000070 )
11 H ( 0.000058 -0.000042 0.000085 )
12 H ( -0.000062 -0.000067 -0.000026 )
13 H ( -0.000050 0.000126 0.000106 )
14 H ( 0.000025 -0.000081 -0.000082 )
15 H ( 0.000095 -0.000068 0.000036 )
16 H ( 0.000029 -0.000297 -0.000140 )
17 H ( 0.000083 -0.000089 -0.000147 )
18 H ( -0.000010 0.000103 -0.000112 )
19 H ( -0.000008 0.000004 -0.000007 )
20 H ( -0.000090 -0.000034 0.000053 )
C.O.M. ( -0.000000 0.000000 0.000000 )
===============================================
|F| = 0.117058E-02
|F|/nion = 0.585291E-04
max|Fatom|= 0.512590E-03 ( 0.026eV/Angstrom)
output psi filename:/home/bylaska/SNWC/tntjob_70298/pspw-pbe-C5H10N2O3-70298.movecs
== Timing ==
cputime in seconds
prologue : 0.210306E+02
main loop : 0.178011E+02
epilogue : 0.313737E+01
total : 0.419691E+02
cputime/step: 0.613832E+00 ( 29 evalulations, 12 linesearches)
Time spent doing total step percent
total time : 0.420033E+02 0.144839E+01 100.0 %
i/o time : 0.401945E+01 0.138602E+00 9.6 %
FFTs : 0.367968E+01 0.126885E+00 8.8 %
dot products : 0.111363E+01 0.384012E-01 2.7 %
geodesic : 0.188257E+01 0.649161E-01 4.5 %
fmf_dgemm : 0.163571E+01 0.564038E-01 3.9 %
m_diagonalize : 0.991988E-02 0.342065E-03 0.0 %
exchange correlation : 0.178637E+01 0.615990E-01 4.3 %
local pseudopotentials : 0.739434E+00 0.254977E-01 1.8 %
non-local pseudopotentials : 0.282570E+01 0.974381E-01 6.7 %
structure factors : 0.642388E-01 0.221513E-02 0.2 %
phase factors : 0.138043E-03 0.476012E-05 0.0 %
masking and packing : 0.137829E+01 0.475272E-01 3.3 %
queue fft : 0.570112E+01 0.196590E+00 13.6 %
queue fft (serial) : 0.228164E+01 0.786771E-01 5.4 %
queue fft (message passing): 0.326920E+01 0.112731E+00 7.8 %
non-local psp FFM : 0.774481E+00 0.267062E-01 1.8 %
non-local psp FMF : 0.183246E+01 0.631884E-01 4.4 %
non-local psp FFM A : 0.370484E-01 0.127753E-02 0.1 %
non-local psp FFM B : 0.661147E+00 0.227982E-01 1.6 %
>>> JOB COMPLETED AT Sat Apr 8 08:02:15 2017 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 24 -102.33726129 -1.8D-06 0.00032 0.00009 0.00120 0.00363 3646.6
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 1.53281 -0.00005
2 Stretch 1 6 1.53604 0.00023
3 Stretch 1 11 1.08262 -0.00002
4 Stretch 1 12 1.08427 -0.00003
5 Stretch 2 3 1.50755 0.00017
6 Stretch 2 13 1.08279 0.00016
7 Stretch 2 14 1.08267 0.00003
8 Stretch 3 4 1.23138 0.00023
9 Stretch 3 5 1.34853 0.00032
10 Stretch 5 15 0.99480 0.00006
11 Stretch 5 16 0.99780 -0.00007
12 Stretch 6 7 1.53676 -0.00010
13 Stretch 6 10 1.45253 0.00016
14 Stretch 6 17 1.08328 0.00005
15 Stretch 7 8 1.20477 0.00005
16 Stretch 7 9 1.34012 -0.00006
17 Stretch 9 18 0.98200 0.00008
18 Stretch 10 19 1.00764 -0.00005
19 Stretch 10 20 1.00439 0.00009
20 Bend 1 2 3 112.64747 -0.00016
21 Bend 1 2 13 110.29237 0.00011
22 Bend 1 2 14 108.64714 -0.00002
23 Bend 1 6 7 110.37734 0.00001
24 Bend 1 6 10 108.28748 0.00007
25 Bend 1 6 17 108.68347 -0.00004
26 Bend 2 1 6 117.12944 0.00005
27 Bend 2 1 11 110.14362 -0.00009
28 Bend 2 1 12 107.96200 0.00008
29 Bend 2 3 4 122.15950 0.00007
30 Bend 2 3 5 116.78950 -0.00000
31 Bend 3 2 13 107.14130 0.00007
32 Bend 3 2 14 110.73658 0.00002
33 Bend 3 5 15 121.96744 -0.00003
34 Bend 3 5 16 118.95405 0.00004
35 Bend 4 3 5 121.04095 -0.00006
36 Bend 6 1 11 106.61260 0.00004
37 Bend 6 1 12 107.90758 -0.00008
38 Bend 6 7 8 122.02380 -0.00024
39 Bend 6 7 9 116.48046 0.00015
40 Bend 6 10 19 108.44694 0.00002
41 Bend 6 10 20 109.84599 -0.00000
42 Bend 7 6 10 112.69395 -0.00012
43 Bend 7 6 17 108.64276 0.00010
44 Bend 7 9 18 110.74845 0.00008
45 Bend 8 7 9 121.48669 0.00010
46 Bend 10 6 17 108.05893 -0.00001
47 Bend 11 1 12 106.60042 -0.00001
48 Bend 13 2 14 107.23786 -0.00000
49 Bend 15 5 16 119.06821 -0.00001
50 Bend 19 10 20 105.77724 -0.00001
51 Torsion 1 2 3 4 -73.43787 -0.00010
52 Torsion 1 2 3 5 105.41959 -0.00009
53 Torsion 1 6 7 8 97.01637 0.00004
54 Torsion 1 6 7 9 -81.90389 0.00000
55 Torsion 1 6 10 19 -81.10583 0.00001
56 Torsion 1 6 10 20 163.73609 0.00001
57 Torsion 2 1 6 7 57.08656 0.00016
58 Torsion 2 1 6 10 -179.11929 0.00006
59 Torsion 2 1 6 17 -61.96424 0.00006
60 Torsion 2 3 5 15 1.25035 0.00001
61 Torsion 2 3 5 16 -177.57037 0.00009
62 Torsion 3 2 1 6 56.29282 0.00009
63 Torsion 3 2 1 11 -65.72057 0.00007
64 Torsion 3 2 1 12 178.25106 0.00008
65 Torsion 4 3 2 13 48.02473 -0.00002
66 Torsion 4 3 2 14 164.66366 0.00003
67 Torsion 4 3 5 15 -179.87854 0.00002
68 Torsion 4 3 5 16 1.30073 0.00010
69 Torsion 5 3 2 13 -133.11780 -0.00001
70 Torsion 5 3 2 14 -16.47887 0.00004
71 Torsion 6 1 2 13 -63.36125 0.00003
72 Torsion 6 1 2 14 179.36582 -0.00002
73 Torsion 6 7 9 18 2.01167 0.00000
74 Torsion 7 6 1 11 -179.08763 0.00010
75 Torsion 7 6 1 12 -64.89990 0.00007
76 Torsion 7 6 10 19 41.28543 -0.00001
77 Torsion 7 6 10 20 -73.87266 -0.00001
78 Torsion 8 7 6 10 -24.19229 0.00002
79 Torsion 8 7 6 17 -143.90809 0.00005
80 Torsion 8 7 9 18 -176.91484 -0.00003
81 Torsion 9 7 6 10 156.88745 -0.00001
82 Torsion 9 7 6 17 37.17165 0.00002
83 Torsion 10 6 1 11 -55.29348 0.00001
84 Torsion 10 6 1 12 58.89425 -0.00002
85 Torsion 11 1 2 13 174.62537 0.00002
86 Torsion 11 1 2 14 57.35243 -0.00003
87 Torsion 11 1 6 17 61.86157 0.00000
88 Torsion 12 1 2 13 58.59699 0.00003
89 Torsion 12 1 2 14 -58.67594 -0.00002
90 Torsion 12 1 6 17 176.04931 -0.00003
91 Torsion 17 6 10 19 161.33823 0.00003
92 Torsion 17 6 10 20 46.18014 0.00004
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 Apr 8 08:02:15 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/SNWC/tntjob_70298/pspw-pbe-C5H10N2O3-70298.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
3: 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
aperiodic cutoff radius : 1.000
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
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 5 O : 3 N : 2 H : 10
number of electrons: spin up= 29 ( 29 per task) down= 29 ( 29 per task) (Fourier space)
number of orbitals : spin up= 29 ( 29 per task) down= 29 ( 29 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Sat Apr 8 08:02:36 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1023372309E+03 -0.12596E-04 0.68228E-03
20 -0.1023372625E+03 -0.57141E-06 0.14164E-05
30 -0.1023372640E+03 -0.82673E-07 0.51377E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Apr 8 08:03:12 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 29.00000 down= 29.00000 (real space)
total energy : -0.1023372640E+03 ( -0.51169E+01/ion)
total orbital energy: -0.2907287637E+02 ( -0.10025E+01/electron)
hartree energy : 0.3950735279E+03 ( 0.13623E+02/electron)
exc-corr energy : -0.2804423631E+02 ( -0.96704E+00/electron)
ion-ion energy : 0.3134401801E+03 ( 0.15672E+02/ion)
kinetic (planewave) : 0.7360746533E+02 ( 0.25382E+01/electron)
V_local (planewave) : -0.8518122146E+03 ( -0.29373E+02/electron)
V_nl (planewave) : -0.4601986448E+01 ( -0.15869E+00/electron)
V_Coul (planewave) : 0.7901470558E+03 ( 0.27246E+02/electron)
V_xc. (planewave) : -0.3641319644E+02 ( -0.12556E+01/electron)
Virial Coefficient : -0.1394971845E+01
orbital energies:
-0.2076051E+00 ( -5.649eV)
-0.2260097E+00 ( -6.150eV)
-0.2496833E+00 ( -6.794eV)
-0.2674377E+00 ( -7.277eV)
-0.2747001E+00 ( -7.475eV)
-0.3181961E+00 ( -8.659eV)
-0.3240300E+00 ( -8.817eV)
-0.3384339E+00 ( -9.209eV)
-0.3470587E+00 ( -9.444eV)
-0.3680380E+00 ( -10.015eV)
-0.3757882E+00 ( -10.226eV)
-0.3924531E+00 ( -10.679eV)
-0.3988161E+00 ( -10.852eV)
-0.4124045E+00 ( -11.222eV)
-0.4244515E+00 ( -11.550eV)
-0.4541686E+00 ( -12.359eV)
-0.4642357E+00 ( -12.633eV)
-0.4852491E+00 ( -13.204eV)
-0.5230465E+00 ( -14.233eV)
-0.5435011E+00 ( -14.790eV)
-0.5627163E+00 ( -15.312eV)
-0.5918328E+00 ( -16.105eV)
-0.6541554E+00 ( -17.801eV)
-0.7391662E+00 ( -20.114eV)
-0.8220093E+00 ( -22.368eV)
-0.8669491E+00 ( -23.591eV)
-0.9209254E+00 ( -25.060eV)
-0.9845103E+00 ( -26.790eV)
-0.9988660E+00 ( -27.181eV)
Total PSPW energy : -0.1023372640E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0337, 0.0151, -0.0331 )
spin down ( -0.0337, 0.0151, -0.0331 )
total ( -0.0337, 0.0151, -0.0331 )
ionic ( -0.0694, 0.0081, -0.0042 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -2.0716, -0.4052, 1.6779 ) au
|mu| = 2.6965 au, 6.8535 Debye
output psi filename:/home/bylaska/SNWC/tntjob_70298/pspw-pbe-C5H10N2O3-70298.movecs
== Timing ==
cputime in seconds
prologue : 0.210303E+02
main loop : 0.359989E+02
epilogue : 0.308846E+01
total : 0.601176E+02
cputime/step: 0.590145E+00 ( 61 evalulations, 27 linesearches)
Time spent doing total step percent
total time : 0.601523E+02 0.986104E+00 100.0 %
i/o time : 0.397182E+01 0.651119E-01 6.6 %
FFTs : 0.773055E+01 0.126730E+00 12.9 %
dot products : 0.204706E+01 0.335584E-01 3.4 %
geodesic : 0.423816E+01 0.694780E-01 7.0 %
fmf_dgemm : 0.366692E+01 0.601135E-01 6.1 %
m_diagonalize : 0.210197E-01 0.344585E-03 0.0 %
exchange correlation : 0.375727E+01 0.615946E-01 6.2 %
local pseudopotentials : 0.310405E+00 0.508861E-02 0.5 %
non-local pseudopotentials : 0.565673E+01 0.927332E-01 9.4 %
structure factors : 0.123492E+00 0.202447E-02 0.2 %
phase factors : 0.977506E-04 0.160247E-05 0.0 %
masking and packing : 0.283300E+01 0.464426E-01 4.7 %
queue fft : 0.120135E+02 0.196942E+00 20.0 %
queue fft (serial) : 0.480199E+01 0.787212E-01 8.0 %
queue fft (message passing): 0.689590E+01 0.113048E+00 11.5 %
non-local psp FFM : 0.162554E+01 0.266482E-01 2.7 %
non-local psp FMF : 0.385912E+01 0.632643E-01 6.4 %
non-local psp FFM A : 0.781206E-01 0.128067E-02 0.1 %
non-local psp FFM B : 0.138911E+01 0.227724E-01 2.3 %
>>> JOB COMPLETED AT Sat Apr 8 08:03:15 2017 <<<
Line search:
step= 0.90 grad=-9.4D-06 hess= 7.1D-06 energy= -102.337264 mode=downhill
new step= 0.66 predicted energy= -102.337264
--------
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 -0.89532458 1.02913478 0.09213643
2 C 6.0000 -1.58652619 -0.32111861 -0.12860151
3 C 6.0000 -1.18692571 -1.35385989 0.89418836
4 O 8.0000 -0.08033782 -1.89353420 0.88322749
5 N 7.0000 -2.09457837 -1.64798767 1.84663696
6 C 6.0000 0.63996490 1.03259207 0.12919150
7 C 6.0000 1.20784573 0.43959219 -1.16989677
8 O 8.0000 1.56606572 1.13397599 -2.08696128
9 O 8.0000 1.26340996 -0.89749460 -1.24181602
10 N 7.0000 1.08672206 2.39395336 0.36682508
11 H 1.0000 -1.22783850 1.47103084 1.02285347
12 H 1.0000 -1.21136195 1.69904221 -0.69974583
13 H 1.0000 -1.32766185 -0.71972222 -1.10130763
14 H 1.0000 -2.65809886 -0.16746709 -0.12001792
15 H 1.0000 -2.99253990 -1.22045546 1.86857137
16 H 1.0000 -1.85153758 -2.30243287 2.55968107
17 H 1.0000 0.96848301 0.42133808 0.96090640
18 H 1.0000 0.88725197 -1.30521852 -0.43152010
19 H 1.0000 1.06890477 2.89223212 -0.50900484
20 H 1.0000 2.04746036 2.39116871 0.65953429
Atomic Mass
-----------
C 12.000000
O 15.994910
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 569.9778052483
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-4.3173149716 0.1566514388 -1.8105575717
****************************************************
* *
* 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 Apr 8 08:03:15 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/SNWC/tntjob_70298/pspw-pbe-C5H10N2O3-70298.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
3: 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
aperiodic cutoff radius : 1.000
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
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 5 O : 3 N : 2 H : 10
number of electrons: spin up= 29 ( 29 per task) down= 29 ( 29 per task) (Fourier space)
number of orbitals : spin up= 29 ( 29 per task) down= 29 ( 29 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Sat Apr 8 08:03:37 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1023372619E+03 -0.89380E-06 0.46701E-04
20 -0.1023372640E+03 -0.86869E-07 0.75973E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Apr 8 08:03:59 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 29.00000 down= 29.00000 (real space)
total energy : -0.1023372640E+03 ( -0.51169E+01/ion)
total orbital energy: -0.2907256255E+02 ( -0.10025E+01/electron)
hartree energy : 0.3950688562E+03 ( 0.13623E+02/electron)
exc-corr energy : -0.2804400731E+02 ( -0.96703E+00/electron)
ion-ion energy : 0.3134352700E+03 ( 0.15672E+02/ion)
kinetic (planewave) : 0.7360652529E+02 ( 0.25382E+01/electron)
V_local (planewave) : -0.8518020757E+03 ( -0.29372E+02/electron)
V_nl (planewave) : -0.4601832465E+01 ( -0.15868E+00/electron)
V_Coul (planewave) : 0.7901377124E+03 ( 0.27246E+02/electron)
V_xc. (planewave) : -0.3641289207E+02 ( -0.12556E+01/electron)
Virial Coefficient : -0.1394972626E+01
orbital energies:
-0.2075908E+00 ( -5.649eV)
-0.2259828E+00 ( -6.149eV)
-0.2496837E+00 ( -6.794eV)
-0.2674489E+00 ( -7.278eV)
-0.2746913E+00 ( -7.475eV)
-0.3182091E+00 ( -8.659eV)
-0.3240258E+00 ( -8.817eV)
-0.3384457E+00 ( -9.210eV)
-0.3470772E+00 ( -9.445eV)
-0.3680359E+00 ( -10.015eV)
-0.3757888E+00 ( -10.226eV)
-0.3924519E+00 ( -10.679eV)
-0.3987758E+00 ( -10.851eV)
-0.4124208E+00 ( -11.223eV)
-0.4244500E+00 ( -11.550eV)
-0.4541591E+00 ( -12.358eV)
-0.4642316E+00 ( -12.632eV)
-0.4852345E+00 ( -13.204eV)
-0.5230466E+00 ( -14.233eV)
-0.5435193E+00 ( -14.790eV)
-0.5627019E+00 ( -15.312eV)
-0.5918201E+00 ( -16.104eV)
-0.6541358E+00 ( -17.800eV)
-0.7391659E+00 ( -20.114eV)
-0.8219706E+00 ( -22.367eV)
-0.8669166E+00 ( -23.590eV)
-0.9209479E+00 ( -25.060eV)
-0.9844792E+00 ( -26.789eV)
-0.9988735E+00 ( -27.181eV)
Total PSPW energy : -0.1023372640E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0335, 0.0152, -0.0331 )
spin down ( -0.0335, 0.0152, -0.0331 )
total ( -0.0335, 0.0152, -0.0331 )
ionic ( -0.0692, 0.0082, -0.0042 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -2.0722, -0.4053, 1.6773 ) au
|mu| = 2.6966 au, 6.8536 Debye
Translation force removed: ( -0.00005 0.00003 0.00001)
============= Ion Gradients =================
Ion Forces:
1 C ( 0.000197 0.000045 0.000013 )
2 C ( 0.000026 0.000016 0.000189 )
3 C ( -0.000045 -0.000196 -0.000132 )
4 O ( 0.000050 0.000068 0.000005 )
5 N ( -0.000007 0.000100 0.000057 )
6 C ( -0.000198 0.000010 0.000164 )
7 C ( 0.000082 0.000028 0.000013 )
8 O ( -0.000161 -0.000027 -0.000087 )
9 O ( 0.000003 0.000071 -0.000059 )
10 N ( 0.000075 -0.000061 -0.000115 )
11 H ( 0.000004 -0.000066 0.000068 )
12 H ( -0.000029 -0.000051 0.000050 )
13 H ( -0.000044 0.000060 -0.000024 )
14 H ( -0.000011 -0.000057 -0.000032 )
15 H ( 0.000083 -0.000103 0.000040 )
16 H ( 0.000018 -0.000201 -0.000116 )
17 H ( 0.000078 -0.000142 -0.000058 )
18 H ( -0.000022 0.000000 -0.000100 )
19 H ( -0.000035 0.000009 0.000113 )
20 H ( -0.000033 -0.000037 0.000109 )
C.O.M. ( -0.000000 0.000000 0.000000 )
===============================================
|F| = 0.679622E-03
|F|/nion = 0.339811E-04
max|Fatom|= 0.256910E-03 ( 0.013eV/Angstrom)
output psi filename:/home/bylaska/SNWC/tntjob_70298/pspw-pbe-C5H10N2O3-70298.movecs
== Timing ==
cputime in seconds
prologue : 0.210320E+02
main loop : 0.237376E+02
epilogue : 0.321286E+01
total : 0.479824E+02
cputime/step: 0.608655E+00 ( 39 evalulations, 17 linesearches)
Time spent doing total step percent
total time : 0.480184E+02 0.123124E+01 100.0 %
i/o time : 0.409839E+01 0.105087E+00 8.5 %
FFTs : 0.494570E+01 0.126813E+00 10.3 %
dot products : 0.144914E+01 0.371574E-01 3.0 %
geodesic : 0.266690E+01 0.683821E-01 5.6 %
fmf_dgemm : 0.231292E+01 0.593056E-01 4.8 %
m_diagonalize : 0.132406E-01 0.339502E-03 0.0 %
exchange correlation : 0.241059E+01 0.618100E-01 5.0 %
local pseudopotentials : 0.739398E+00 0.189589E-01 1.5 %
non-local pseudopotentials : 0.374730E+01 0.960846E-01 7.8 %
structure factors : 0.855752E-01 0.219424E-02 0.2 %
phase factors : 0.140667E-03 0.360685E-05 0.0 %
masking and packing : 0.181378E+01 0.465071E-01 3.8 %
queue fft : 0.766346E+01 0.196499E+00 16.0 %
queue fft (serial) : 0.306680E+01 0.786358E-01 6.4 %
queue fft (message passing): 0.439414E+01 0.112670E+00 9.2 %
non-local psp FFM : 0.103264E+01 0.264780E-01 2.2 %
non-local psp FMF : 0.246480E+01 0.631999E-01 5.1 %
non-local psp FFM A : 0.497882E-01 0.127662E-02 0.1 %
non-local psp FFM B : 0.884829E+00 0.226879E-01 1.8 %
>>> JOB COMPLETED AT Sat Apr 8 08:04:03 2017 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 25 -102.33726397 -2.7D-06 0.00012 0.00003 0.00258 0.00888 3755.3
ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.53286 0.00004
2 Stretch 1 6 1.53574 0.00012
3 Stretch 1 11 1.08262 -0.00000
4 Stretch 1 12 1.08431 0.00001
5 Stretch 2 3 1.50743 0.00004
6 Stretch 2 13 1.08261 0.00000
7 Stretch 2 14 1.08257 0.00000
8 Stretch 3 4 1.23122 0.00002
9 Stretch 3 5 1.34815 -0.00002
10 Stretch 5 15 0.99479 0.00005
11 Stretch 5 16 0.99790 -0.00000
12 Stretch 6 7 1.53680 -0.00007
13 Stretch 6 10 1.45237 0.00001
14 Stretch 6 17 1.08319 -0.00003
15 Stretch 7 8 1.20478 0.00001
16 Stretch 7 9 1.34017 0.00006
17 Stretch 9 18 0.98199 0.00003
18 Stretch 10 19 1.00781 0.00003
19 Stretch 10 20 1.00434 0.00002
20 Bend 1 2 3 112.72109 -0.00004
21 Bend 1 2 13 110.23604 0.00005
22 Bend 1 2 14 108.67361 -0.00003
23 Bend 1 6 7 110.37403 0.00003
24 Bend 1 6 10 108.27476 0.00002
25 Bend 1 6 17 108.69040 -0.00004
26 Bend 2 1 6 117.14521 -0.00001
27 Bend 2 1 11 110.17261 0.00002
28 Bend 2 1 12 107.91604 0.00002
29 Bend 2 3 4 122.17524 -0.00000
30 Bend 2 3 5 116.76607 0.00002
31 Bend 3 2 13 107.09688 -0.00002
32 Bend 3 2 14 110.74776 0.00003
33 Bend 3 5 15 121.97454 -0.00002
34 Bend 3 5 16 118.94211 0.00001
35 Bend 4 3 5 121.04868 -0.00002
36 Bend 6 1 11 106.58189 -0.00002
37 Bend 6 1 12 107.91515 0.00001
38 Bend 6 7 8 122.06761 -0.00004
39 Bend 6 7 9 116.46564 -0.00001
40 Bend 6 10 19 108.40963 -0.00003
41 Bend 6 10 20 109.83655 -0.00002
42 Bend 7 6 10 112.72633 -0.00003
43 Bend 7 6 17 108.61748 0.00002
44 Bend 7 9 18 110.73714 -0.00000
45 Bend 8 7 9 121.45669 0.00005
46 Bend 10 6 17 108.06065 -0.00000
47 Bend 11 1 12 106.62711 -0.00001
48 Bend 13 2 14 107.22134 0.00001
49 Bend 15 5 16 119.07457 0.00000
50 Bend 19 10 20 105.75711 -0.00001
51 Torsion 1 2 3 4 -73.36020 -0.00004
52 Torsion 1 2 3 5 105.49988 -0.00003
53 Torsion 1 6 7 8 96.89275 0.00006
54 Torsion 1 6 7 9 -81.96867 0.00003
55 Torsion 1 6 10 19 -81.28212 -0.00004
56 Torsion 1 6 10 20 163.60955 0.00000
57 Torsion 2 1 6 7 57.03983 0.00001
58 Torsion 2 1 6 10 -179.13627 0.00001
59 Torsion 2 1 6 17 -61.98240 -0.00001
60 Torsion 2 3 5 15 1.13683 -0.00000
61 Torsion 2 3 5 16 -177.77512 0.00005
62 Torsion 3 2 1 6 56.24563 -0.00003
63 Torsion 3 2 1 11 -65.76226 -0.00001
64 Torsion 3 2 1 12 178.18790 -0.00001
65 Torsion 4 3 2 13 48.04743 -0.00002
66 Torsion 4 3 2 14 164.64690 -0.00000
67 Torsion 4 3 5 15 -179.98937 0.00001
68 Torsion 4 3 5 16 1.09868 0.00006
69 Torsion 5 3 2 13 -133.09249 -0.00000
70 Torsion 5 3 2 14 -16.49301 0.00001
71 Torsion 6 1 2 13 -63.36187 -0.00002
72 Torsion 6 1 2 14 179.40169 -0.00004
73 Torsion 6 7 9 18 2.08340 0.00001
74 Torsion 7 6 1 11 -179.10995 -0.00000
75 Torsion 7 6 1 12 -64.90290 -0.00002
76 Torsion 7 6 10 19 41.11723 0.00000
77 Torsion 7 6 10 20 -73.99110 0.00004
78 Torsion 8 7 6 10 -24.31948 0.00002
79 Torsion 8 7 6 17 -144.04070 0.00004
80 Torsion 8 7 9 18 -176.78551 -0.00002
81 Torsion 9 7 6 10 156.81910 -0.00001
82 Torsion 9 7 6 17 37.09789 0.00000
83 Torsion 10 6 1 11 -55.28606 0.00000
84 Torsion 10 6 1 12 58.92100 -0.00001
85 Torsion 11 1 2 13 174.63024 0.00001
86 Torsion 11 1 2 14 57.39380 -0.00001
87 Torsion 11 1 6 17 61.86782 -0.00001
88 Torsion 12 1 2 13 58.58040 0.00000
89 Torsion 12 1 2 14 -58.65604 -0.00002
90 Torsion 12 1 6 17 176.07487 -0.00003
91 Torsion 17 6 10 19 161.15967 0.00000
92 Torsion 17 6 10 20 46.05134 0.00004
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Sat Apr 8 08:04:04 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/SNWC/tntjob_70298/pspw-pbe-C5H10N2O3-70298.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
3: 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
aperiodic cutoff radius : 1.000
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
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 5 O : 3 N : 2 H : 10
number of electrons: spin up= 29 ( 29 per task) down= 29 ( 29 per task) (Fourier space)
number of orbitals : spin up= 29 ( 29 per task) down= 29 ( 29 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Sat Apr 8 08:04:25 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1023371773E+03 -0.31482E-04 0.22983E-02
20 -0.1023372590E+03 -0.15630E-05 0.30805E-05
30 -0.1023372635E+03 -0.85936E-07 0.25351E-06
40 -0.1023372636E+03 -0.65330E-07 0.20737E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Apr 8 08:05:06 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 29.00000 down= 29.00000 (real space)
total energy : -0.1023372636E+03 ( -0.51169E+01/ion)
total orbital energy: -0.2907308264E+02 ( -0.10025E+01/electron)
hartree energy : 0.3950666426E+03 ( 0.13623E+02/electron)
exc-corr energy : -0.2804449847E+02 ( -0.96705E+00/electron)
ion-ion energy : 0.3134334271E+03 ( 0.15672E+02/ion)
kinetic (planewave) : 0.7360872546E+02 ( 0.25382E+01/electron)
V_local (planewave) : -0.8517992621E+03 ( -0.29372E+02/electron)
V_nl (planewave) : -0.4602298178E+01 ( -0.15870E+00/electron)
V_Coul (planewave) : 0.7901332851E+03 ( 0.27246E+02/electron)
V_xc. (planewave) : -0.3641353296E+02 ( -0.12556E+01/electron)
Virial Coefficient : -0.1394967885E+01
orbital energies:
-0.2075645E+00 ( -5.648eV)
-0.2261880E+00 ( -6.155eV)
-0.2495662E+00 ( -6.791eV)
-0.2675139E+00 ( -7.279eV)
-0.2746211E+00 ( -7.473eV)
-0.3181793E+00 ( -8.658eV)
-0.3240778E+00 ( -8.819eV)
-0.3384491E+00 ( -9.210eV)
-0.3470027E+00 ( -9.442eV)
-0.3680260E+00 ( -10.015eV)
-0.3757957E+00 ( -10.226eV)
-0.3925038E+00 ( -10.681eV)
-0.3988214E+00 ( -10.853eV)
-0.4123127E+00 ( -11.220eV)
-0.4245508E+00 ( -11.553eV)
-0.4541408E+00 ( -12.358eV)
-0.4641408E+00 ( -12.630eV)
-0.4853802E+00 ( -13.208eV)
-0.5230169E+00 ( -14.232eV)
-0.5435478E+00 ( -14.791eV)
-0.5626452E+00 ( -15.310eV)
-0.5917870E+00 ( -16.103eV)
-0.6542000E+00 ( -17.802eV)
-0.7391411E+00 ( -20.113eV)
-0.8220629E+00 ( -22.370eV)
-0.8669034E+00 ( -23.590eV)
-0.9209779E+00 ( -25.061eV)
-0.9844585E+00 ( -26.789eV)
-0.9989656E+00 ( -27.183eV)
Total PSPW energy : -0.1023372636E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0351, 0.0153, -0.0335 )
spin down ( -0.0351, 0.0153, -0.0335 )
total ( -0.0351, 0.0153, -0.0335 )
ionic ( -0.0707, 0.0083, -0.0046 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -2.0640, -0.4057, 1.6800 ) au
|mu| = 2.6920 au, 6.8421 Debye
output psi filename:/home/bylaska/SNWC/tntjob_70298/pspw-pbe-C5H10N2O3-70298.movecs
== Timing ==
cputime in seconds
prologue : 0.210378E+02
main loop : 0.416824E+02
epilogue : 0.344416E+01
total : 0.661644E+02
cputime/step: 0.587076E+00 ( 71 evalulations, 31 linesearches)
Time spent doing total step percent
total time : 0.661988E+02 0.932377E+00 100.0 %
i/o time : 0.433303E+01 0.610285E-01 6.5 %
FFTs : 0.898233E+01 0.126512E+00 13.6 %
dot products : 0.237585E+01 0.334627E-01 3.6 %
geodesic : 0.486825E+01 0.685669E-01 7.4 %
fmf_dgemm : 0.420904E+01 0.592823E-01 6.4 %
m_diagonalize : 0.230298E-01 0.324363E-03 0.0 %
exchange correlation : 0.437761E+01 0.616564E-01 6.6 %
local pseudopotentials : 0.310963E+00 0.437976E-02 0.5 %
non-local pseudopotentials : 0.658085E+01 0.926880E-01 9.9 %
structure factors : 0.144606E+00 0.203670E-02 0.2 %
phase factors : 0.144005E-03 0.202824E-05 0.0 %
masking and packing : 0.329047E+01 0.463447E-01 5.0 %
queue fft : 0.139637E+02 0.196672E+00 21.1 %
queue fft (serial) : 0.558400E+01 0.786479E-01 8.4 %
queue fft (message passing): 0.801090E+01 0.112830E+00 12.1 %
non-local psp FFM : 0.188608E+01 0.265646E-01 2.8 %
non-local psp FMF : 0.449352E+01 0.632889E-01 6.8 %
non-local psp FFM A : 0.908310E-01 0.127931E-02 0.1 %
non-local psp FFM B : 0.161684E+01 0.227725E-01 2.4 %
>>> JOB COMPLETED AT Sat Apr 8 08:05:10 2017 <<<
Line search:
step= 1.00 grad=-5.9D-06 hess= 6.3D-06 energy= -102.337264 mode=bracket
new step= 0.47 predicted energy= -102.337265
--------
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 -0.89503222 1.02948407 0.09234235
2 C 6.0000 -1.58616945 -0.32084532 -0.12780270
3 C 6.0000 -1.18685214 -1.35380179 0.89477983
4 O 8.0000 -0.08027106 -1.89332463 0.88422816
5 N 7.0000 -2.09512088 -1.64825805 1.84638869
6 C 6.0000 0.64010208 1.03294077 0.12897545
7 C 6.0000 1.20658589 0.43971244 -1.17061856
8 O 8.0000 1.56098656 1.13321283 -2.08987560
9 O 8.0000 1.26458781 -0.89734695 -1.24090601
10 N 7.0000 1.08702183 2.39426229 0.36640309
11 H 1.0000 -1.22732285 1.47210826 1.02277794
12 H 1.0000 -1.21097902 1.69865111 -0.70020831
13 H 1.0000 -1.32695954 -0.71948923 -1.10036047
14 H 1.0000 -2.65774724 -0.16749013 -0.11975506
15 H 1.0000 -2.99297904 -1.22062604 1.86803274
16 H 1.0000 -1.85335625 -2.30481646 2.55797887
17 H 1.0000 0.96923262 0.42171318 0.96044021
18 H 1.0000 0.88915545 -1.30451093 -0.43007746
19 H 1.0000 1.07168281 2.89182034 -0.50990844
20 H 1.0000 2.04681181 2.39137349 0.66204581
Atomic Mass
-----------
C 12.000000
O 15.994910
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 569.9776795287
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-4.3745703380 0.1625810042 -1.8252129134
****************************************************
* *
* 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 Apr 8 08:05:10 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/SNWC/tntjob_70298/pspw-pbe-C5H10N2O3-70298.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
3: 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
aperiodic cutoff radius : 1.000
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
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 5 O : 3 N : 2 H : 10
number of electrons: spin up= 29 ( 29 per task) down= 29 ( 29 per task) (Fourier space)
number of orbitals : spin up= 29 ( 29 per task) down= 29 ( 29 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Sat Apr 8 08:05:31 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1023372399E+03 -0.89665E-05 0.64980E-03
20 -0.1023372635E+03 -0.43103E-06 0.88629E-06
30 -0.1023372645E+03 -0.99198E-07 0.34756E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Apr 8 08:06:05 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 29.00000 down= 29.00000 (real space)
total energy : -0.1023372645E+03 ( -0.51169E+01/ion)
total orbital energy: -0.2907292840E+02 ( -0.10025E+01/electron)
hartree energy : 0.3950676867E+03 ( 0.13623E+02/electron)
exc-corr energy : -0.2804422000E+02 ( -0.96704E+00/electron)
ion-ion energy : 0.3134344015E+03 ( 0.15672E+02/ion)
kinetic (planewave) : 0.7360750473E+02 ( 0.25382E+01/electron)
V_local (planewave) : -0.8518005858E+03 ( -0.29372E+02/electron)
V_nl (planewave) : -0.4602051586E+01 ( -0.15869E+00/electron)
V_Coul (planewave) : 0.7901353734E+03 ( 0.27246E+02/electron)
V_xc. (planewave) : -0.3641316916E+02 ( -0.12556E+01/electron)
Virial Coefficient : -0.1394972340E+01
orbital energies:
-0.2075821E+00 ( -5.649eV)
-0.2260847E+00 ( -6.152eV)
-0.2496286E+00 ( -6.793eV)
-0.2674818E+00 ( -7.279eV)
-0.2746588E+00 ( -7.474eV)
-0.3181950E+00 ( -8.659eV)
-0.3240517E+00 ( -8.818eV)
-0.3384490E+00 ( -9.210eV)
-0.3470438E+00 ( -9.444eV)
-0.3680324E+00 ( -10.015eV)
-0.3757950E+00 ( -10.226eV)
-0.3924815E+00 ( -10.680eV)
-0.3987991E+00 ( -10.852eV)
-0.4123712E+00 ( -11.221eV)
-0.4244998E+00 ( -11.551eV)
-0.4541534E+00 ( -12.358eV)
-0.4641901E+00 ( -12.631eV)
-0.4853045E+00 ( -13.206eV)
-0.5230339E+00 ( -14.233eV)
-0.5435335E+00 ( -14.790eV)
-0.5626768E+00 ( -15.311eV)
-0.5918055E+00 ( -16.104eV)
-0.6541694E+00 ( -17.801eV)
-0.7391567E+00 ( -20.114eV)
-0.8220190E+00 ( -22.368eV)
-0.8669109E+00 ( -23.590eV)
-0.9209668E+00 ( -25.061eV)
-0.9844704E+00 ( -26.789eV)
-0.9989187E+00 ( -27.182eV)
Total PSPW energy : -0.1023372645E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0343, 0.0153, -0.0333 )
spin down ( -0.0343, 0.0153, -0.0333 )
total ( -0.0343, 0.0153, -0.0333 )
ionic ( -0.0699, 0.0083, -0.0044 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -2.0683, -0.4051, 1.6788 ) au
|mu| = 2.6945 au, 6.8482 Debye
Translation force removed: ( -0.00004 0.00002 0.00001)
============= Ion Gradients =================
Ion Forces:
1 C ( 0.000078 0.000066 -0.000020 )
2 C ( 0.000041 0.000028 0.000134 )
3 C ( -0.000068 -0.000084 -0.000168 )
4 O ( 0.000173 0.000025 -0.000026 )
5 N ( 0.000007 -0.000031 0.000155 )
6 C ( -0.000129 -0.000028 0.000153 )
7 C ( 0.000121 0.000023 -0.000044 )
8 O ( -0.000168 0.000062 0.000039 )
9 O ( -0.000076 0.000031 -0.000057 )
10 N ( 0.000065 -0.000036 -0.000151 )
11 H ( -0.000024 -0.000076 0.000057 )
12 H ( -0.000044 0.000003 0.000084 )
13 H ( -0.000051 0.000031 -0.000086 )
14 H ( -0.000041 -0.000023 -0.000026 )
15 H ( 0.000030 -0.000102 0.000018 )
16 H ( 0.000018 -0.000132 -0.000115 )
17 H ( 0.000029 -0.000151 -0.000041 )
18 H ( -0.000026 -0.000032 -0.000105 )
19 H ( -0.000072 0.000004 0.000129 )
20 H ( -0.000018 -0.000023 0.000081 )
C.O.M. ( -0.000000 0.000000 0.000000 )
===============================================
|F| = 0.631740E-03
|F|/nion = 0.315870E-04
max|Fatom|= 0.201846E-03 ( 0.010eV/Angstrom)
output psi filename:/home/bylaska/SNWC/tntjob_70298/pspw-pbe-C5H10N2O3-70298.movecs
== Timing ==
cputime in seconds
prologue : 0.210270E+02
main loop : 0.346612E+02
epilogue : 0.357096E+01
total : 0.592592E+02
cputime/step: 0.608091E+00 ( 57 evalulations, 25 linesearches)
Time spent doing total step percent
total time : 0.592941E+02 0.104025E+01 100.0 %
i/o time : 0.444987E+01 0.780679E-01 7.5 %
FFTs : 0.735925E+01 0.129110E+00 12.4 %
dot products : 0.213723E+01 0.374952E-01 3.6 %
geodesic : 0.396369E+01 0.695385E-01 6.7 %
fmf_dgemm : 0.339324E+01 0.595305E-01 5.7 %
m_diagonalize : 0.185754E-01 0.325885E-03 0.0 %
exchange correlation : 0.353845E+01 0.620780E-01 6.0 %
local pseudopotentials : 0.737575E+00 0.129399E-01 1.2 %
non-local pseudopotentials : 0.543251E+01 0.953071E-01 9.2 %
structure factors : 0.120810E+00 0.211947E-02 0.2 %
phase factors : 0.140190E-03 0.245948E-05 0.0 %
masking and packing : 0.266793E+01 0.468057E-01 4.5 %
queue fft : 0.114373E+02 0.200654E+00 19.3 %
queue fft (serial) : 0.448425E+01 0.786711E-01 7.6 %
queue fft (message passing): 0.665991E+01 0.116841E+00 11.2 %
non-local psp FFM : 0.152100E+01 0.266843E-01 2.6 %
non-local psp FMF : 0.361149E+01 0.633594E-01 6.1 %
non-local psp FFM A : 0.730578E-01 0.128172E-02 0.1 %
non-local psp FFM B : 0.129667E+01 0.227487E-01 2.2 %
>>> JOB COMPLETED AT Sat Apr 8 08:06:09 2017 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 26 -102.33726448 -5.0D-07 0.00014 0.00004 0.00220 0.00961 3881.2
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 1.53282 0.00010
2 Stretch 1 6 1.53558 0.00008
3 Stretch 1 11 1.08261 0.00001
4 Stretch 1 12 1.08432 0.00001
5 Stretch 2 3 1.50736 -0.00000
6 Stretch 2 13 1.08258 -0.00006
7 Stretch 2 14 1.08253 -0.00002
8 Stretch 3 4 1.23114 -0.00011
9 Stretch 3 5 1.34804 -0.00012
10 Stretch 5 15 0.99473 0.00001
11 Stretch 5 16 0.99794 0.00004
12 Stretch 6 7 1.53680 -0.00001
13 Stretch 6 10 1.45234 0.00001
14 Stretch 6 17 1.08317 -0.00005
15 Stretch 7 8 1.20481 0.00007
16 Stretch 7 9 1.34016 -0.00003
17 Stretch 9 18 0.98192 0.00001
18 Stretch 10 19 1.00783 0.00005
19 Stretch 10 20 1.00430 0.00000
20 Bend 1 2 3 112.75633 0.00012
21 Bend 1 2 13 110.20991 -0.00001
22 Bend 1 2 14 108.69120 -0.00006
23 Bend 1 6 7 110.33220 0.00002
24 Bend 1 6 10 108.27900 -0.00001
25 Bend 1 6 17 108.71212 -0.00001
26 Bend 2 1 6 117.14048 0.00014
27 Bend 2 1 11 110.19481 -0.00002
28 Bend 2 1 12 107.89684 -0.00005
29 Bend 2 3 4 122.18145 0.00004
30 Bend 2 3 5 116.74937 -0.00003
31 Bend 3 2 13 107.07822 -0.00005
32 Bend 3 2 14 110.74864 -0.00004
33 Bend 3 5 15 121.97914 -0.00001
34 Bend 3 5 16 118.93673 0.00001
35 Bend 4 3 5 121.05935 -0.00001
36 Bend 6 1 11 106.58416 -0.00006
37 Bend 6 1 12 107.89917 -0.00004
38 Bend 6 7 8 122.10369 0.00005
39 Bend 6 7 9 116.45058 -0.00004
40 Bend 6 10 19 108.41650 -0.00002
41 Bend 6 10 20 109.84730 -0.00002
42 Bend 7 6 10 112.74538 0.00001
43 Bend 7 6 17 108.62089 0.00000
44 Bend 7 9 18 110.72258 -0.00004
45 Bend 8 7 9 121.43483 -0.00001
46 Bend 10 6 17 108.05528 -0.00002
47 Bend 11 1 12 106.64454 0.00002
48 Bend 13 2 14 107.20915 0.00003
49 Bend 15 5 16 119.07751 0.00000
50 Bend 19 10 20 105.77904 -0.00001
51 Torsion 1 2 3 4 -73.32115 -0.00005
52 Torsion 1 2 3 5 105.54891 -0.00002
53 Torsion 1 6 7 8 96.68768 0.00002
54 Torsion 1 6 7 9 -82.12694 -0.00001
55 Torsion 1 6 10 19 -81.45038 -0.00003
56 Torsion 1 6 10 20 163.40558 -0.00000
57 Torsion 2 1 6 7 57.05416 -0.00001
58 Torsion 2 1 6 10 -179.12239 0.00000
59 Torsion 2 1 6 17 -61.96073 -0.00003
60 Torsion 2 3 5 15 1.11126 -0.00002
61 Torsion 2 3 5 16 -177.94415 0.00001
62 Torsion 3 2 1 6 56.24839 0.00001
63 Torsion 3 2 1 11 -65.77753 -0.00000
64 Torsion 3 2 1 12 178.15073 0.00001
65 Torsion 4 3 2 13 48.06294 -0.00001
66 Torsion 4 3 2 14 164.63754 -0.00003
67 Torsion 4 3 5 15 179.99486 0.00001
68 Torsion 4 3 5 16 0.93946 0.00004
69 Torsion 5 3 2 13 -133.06700 0.00002
70 Torsion 5 3 2 14 -16.49240 0.00000
71 Torsion 6 1 2 13 -63.34066 -0.00000
72 Torsion 6 1 2 14 179.44217 -0.00001
73 Torsion 6 7 9 18 2.19795 0.00001
74 Torsion 7 6 1 11 -179.06768 0.00001
75 Torsion 7 6 1 12 -64.84697 -0.00002
76 Torsion 7 6 10 19 40.91145 -0.00000
77 Torsion 7 6 10 20 -74.23258 0.00003
78 Torsion 8 7 6 10 -24.51320 0.00001
79 Torsion 8 7 6 17 -144.24193 0.00003
80 Torsion 8 7 9 18 -176.62521 -0.00003
81 Torsion 9 7 6 10 156.67218 -0.00003
82 Torsion 9 7 6 17 36.94345 -0.00001
83 Torsion 10 6 1 11 -55.24422 0.00003
84 Torsion 10 6 1 12 58.97648 0.00000
85 Torsion 11 1 2 13 174.63342 -0.00001
86 Torsion 11 1 2 14 57.41625 -0.00001
87 Torsion 11 1 6 17 61.91744 -0.00000
88 Torsion 12 1 2 13 58.56168 -0.00000
89 Torsion 12 1 2 14 -58.65549 -0.00000
90 Torsion 12 1 6 17 176.13814 -0.00003
91 Torsion 17 6 10 19 160.96632 -0.00001
92 Torsion 17 6 10 20 45.82229 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 Apr 8 08:06:10 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/SNWC/tntjob_70298/pspw-pbe-C5H10N2O3-70298.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
3: 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
aperiodic cutoff radius : 1.000
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
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 5 O : 3 N : 2 H : 10
number of electrons: spin up= 29 ( 29 per task) down= 29 ( 29 per task) (Fourier space)
number of orbitals : spin up= 29 ( 29 per task) down= 29 ( 29 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Sat Apr 8 08:06:31 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1023372578E+03 -0.28106E-05 0.20989E-03
20 -0.1023372648E+03 -0.11966E-06 0.25083E-06
30 -0.1023372649E+03 -0.91091E-07 0.63439E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Apr 8 08:06:59 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 29.00000 down= 29.00000 (real space)
total energy : -0.1023372649E+03 ( -0.51169E+01/ion)
total orbital energy: -0.2907211466E+02 ( -0.10025E+01/electron)
hartree energy : 0.3950872309E+03 ( 0.13624E+02/electron)
exc-corr energy : -0.2804429251E+02 ( -0.96704E+00/electron)
ion-ion energy : 0.3134531051E+03 ( 0.15673E+02/ion)
kinetic (planewave) : 0.7360795218E+02 ( 0.25382E+01/electron)
V_local (planewave) : -0.8518389732E+03 ( -0.29374E+02/electron)
V_nl (planewave) : -0.4602287297E+01 ( -0.15870E+00/electron)
V_Coul (planewave) : 0.7901744617E+03 ( 0.27247E+02/electron)
V_xc. (planewave) : -0.3641326805E+02 ( -0.12556E+01/electron)
Virial Coefficient : -0.1394958884E+01
orbital energies:
-0.2074919E+00 ( -5.646eV)
-0.2260863E+00 ( -6.152eV)
-0.2496159E+00 ( -6.792eV)
-0.2674609E+00 ( -7.278eV)
-0.2746570E+00 ( -7.474eV)
-0.3181316E+00 ( -8.657eV)
-0.3240736E+00 ( -8.819eV)
-0.3384434E+00 ( -9.210eV)
-0.3470269E+00 ( -9.443eV)
-0.3680186E+00 ( -10.014eV)
-0.3757593E+00 ( -10.225eV)
-0.3924561E+00 ( -10.679eV)
-0.3988216E+00 ( -10.853eV)
-0.4123840E+00 ( -11.222eV)
-0.4245212E+00 ( -11.552eV)
-0.4541390E+00 ( -12.358eV)
-0.4641950E+00 ( -12.631eV)
-0.4852924E+00 ( -13.206eV)
-0.5230229E+00 ( -14.232eV)
-0.5435072E+00 ( -14.790eV)
-0.5626757E+00 ( -15.311eV)
-0.5917921E+00 ( -16.104eV)
-0.6541587E+00 ( -17.801eV)
-0.7391572E+00 ( -20.114eV)
-0.8220032E+00 ( -22.368eV)
-0.8668994E+00 ( -23.590eV)
-0.9209374E+00 ( -25.060eV)
-0.9844462E+00 ( -26.788eV)
-0.9988827E+00 ( -27.181eV)
Total PSPW energy : -0.1023372649E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0346, 0.0154, -0.0332 )
spin down ( -0.0346, 0.0154, -0.0332 )
total ( -0.0346, 0.0154, -0.0332 )
ionic ( -0.0702, 0.0084, -0.0043 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -2.0676, -0.4059, 1.6787 ) au
|mu| = 2.6940 au, 6.8471 Debye
output psi filename:/home/bylaska/SNWC/tntjob_70298/pspw-pbe-C5H10N2O3-70298.movecs
== Timing ==
cputime in seconds
prologue : 0.210354E+02
main loop : 0.288620E+02
epilogue : 0.341219E+01
total : 0.533095E+02
cputime/step: 0.589020E+00 ( 49 evalulations, 21 linesearches)
Time spent doing total step percent
total time : 0.533437E+02 0.108865E+01 100.0 %
i/o time : 0.429830E+01 0.877204E-01 8.1 %
FFTs : 0.620115E+01 0.126554E+00 11.6 %
dot products : 0.162856E+01 0.332359E-01 3.1 %
geodesic : 0.329620E+01 0.672694E-01 6.2 %
fmf_dgemm : 0.285473E+01 0.582598E-01 5.4 %
m_diagonalize : 0.164204E-01 0.335109E-03 0.0 %
exchange correlation : 0.301793E+01 0.615905E-01 5.7 %
local pseudopotentials : 0.310080E+00 0.632817E-02 0.6 %
non-local pseudopotentials : 0.455084E+01 0.928743E-01 8.5 %
structure factors : 0.100614E+00 0.205335E-02 0.2 %
phase factors : 0.989437E-04 0.201926E-05 0.0 %
masking and packing : 0.228853E+01 0.467048E-01 4.3 %
queue fft : 0.964085E+01 0.196752E+00 18.1 %
queue fft (serial) : 0.385572E+01 0.786882E-01 7.2 %
queue fft (message passing): 0.553192E+01 0.112896E+00 10.4 %
non-local psp FFM : 0.130173E+01 0.265660E-01 2.4 %
non-local psp FMF : 0.310965E+01 0.634623E-01 5.8 %
non-local psp FFM A : 0.626231E-01 0.127802E-02 0.1 %
non-local psp FFM B : 0.111427E+01 0.227402E-01 2.1 %
>>> JOB COMPLETED AT Sat Apr 8 08:07:03 2017 <<<
Line search:
step= 1.00 grad=-1.4D-06 hess= 9.5D-07 energy= -102.337265 mode=downhill
new step= 0.71 predicted energy= -102.337265
--------
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 -0.89500842 1.02988210 0.09209466
2 C 6.0000 -1.58601769 -0.32053291 -0.12774670
3 C 6.0000 -1.18662864 -1.35337112 0.89496563
4 O 8.0000 -0.07978222 -1.89245095 0.88470559
5 N 7.0000 -2.09487006 -1.64801219 1.84661261
6 C 6.0000 0.63999168 1.03276117 0.12906320
7 C 6.0000 1.20601603 0.43950439 -1.17074362
8 O 8.0000 1.55862686 1.13288096 -2.09075435
9 O 8.0000 1.26495790 -0.89757393 -1.24054459
10 N 7.0000 1.08734506 2.39386584 0.36675200
11 H 1.0000 -1.22750393 1.47300805 1.02221476
12 H 1.0000 -1.21060650 1.69862470 -0.70096501
13 H 1.0000 -1.32650997 -0.71917286 -1.10029094
14 H 1.0000 -2.65764740 -0.16744657 -0.12011917
15 H 1.0000 -2.99302649 -1.22106488 1.86796117
16 H 1.0000 -1.85340564 -2.30542730 2.55748410
17 H 1.0000 0.96899999 0.42105354 0.96027068
18 H 1.0000 0.88969301 -1.30468016 -0.42962225
19 H 1.0000 1.07175741 2.89197154 -0.50916756
20 H 1.0000 2.04699618 2.39094983 0.66271029
Atomic Mass
-----------
C 12.000000
O 15.994910
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 570.0032306955
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-4.3905708772 0.1721573513 -1.8196538632
****************************************************
* *
* 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 Apr 8 08:07:03 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/SNWC/tntjob_70298/pspw-pbe-C5H10N2O3-70298.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
3: 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
aperiodic cutoff radius : 1.000
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
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 5 O : 3 N : 2 H : 10
number of electrons: spin up= 29 ( 29 per task) down= 29 ( 29 per task) (Fourier space)
number of orbitals : spin up= 29 ( 29 per task) down= 29 ( 29 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Sat Apr 8 08:07:25 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1023372646E+03 -0.23807E-06 0.17219E-04
20 -0.1023372650E+03 -0.74220E-07 0.64862E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Apr 8 08:07:42 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 29.00000 down= 29.00000 (real space)
total energy : -0.1023372650E+03 ( -0.51169E+01/ion)
total orbital energy: -0.2907238176E+02 ( -0.10025E+01/electron)
hartree energy : 0.3950815898E+03 ( 0.13624E+02/electron)
exc-corr energy : -0.2804426970E+02 ( -0.96704E+00/electron)
ion-ion energy : 0.3134477393E+03 ( 0.15672E+02/ion)
kinetic (planewave) : 0.7360780532E+02 ( 0.25382E+01/electron)
V_local (planewave) : -0.8518279301E+03 ( -0.29373E+02/electron)
V_nl (planewave) : -0.4602199632E+01 ( -0.15870E+00/electron)
V_Coul (planewave) : 0.7901631797E+03 ( 0.27247E+02/electron)
V_xc. (planewave) : -0.3641323705E+02 ( -0.12556E+01/electron)
Virial Coefficient : -0.1394963301E+01
orbital energies:
-0.2075184E+00 ( -5.647eV)
-0.2260818E+00 ( -6.152eV)
-0.2496240E+00 ( -6.793eV)
-0.2674642E+00 ( -7.278eV)
-0.2746600E+00 ( -7.474eV)
-0.3181496E+00 ( -8.657eV)
-0.3240680E+00 ( -8.818eV)
-0.3384465E+00 ( -9.210eV)
-0.3470346E+00 ( -9.443eV)
-0.3680216E+00 ( -10.014eV)
-0.3757686E+00 ( -10.225eV)
-0.3924619E+00 ( -10.680eV)
-0.3988182E+00 ( -10.852eV)
-0.4123817E+00 ( -11.222eV)
-0.4245156E+00 ( -11.552eV)
-0.4541444E+00 ( -12.358eV)
-0.4641962E+00 ( -12.632eV)
-0.4852959E+00 ( -13.206eV)
-0.5230269E+00 ( -14.232eV)
-0.5435152E+00 ( -14.790eV)
-0.5626767E+00 ( -15.311eV)
-0.5917963E+00 ( -16.104eV)
-0.6541626E+00 ( -17.801eV)
-0.7391608E+00 ( -20.114eV)
-0.8220073E+00 ( -22.368eV)
-0.8669033E+00 ( -23.590eV)
-0.9209420E+00 ( -25.060eV)
-0.9844566E+00 ( -26.789eV)
-0.9988923E+00 ( -27.181eV)
Total PSPW energy : -0.1023372650E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0345, 0.0154, -0.0332 )
spin down ( -0.0345, 0.0154, -0.0332 )
total ( -0.0345, 0.0154, -0.0332 )
ionic ( -0.0701, 0.0084, -0.0043 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -2.0678, -0.4059, 1.6788 ) au
|mu| = 2.6942 au, 6.8476 Debye
Translation force removed: ( -0.00004 0.00002 -0.00000)
============= Ion Gradients =================
Ion Forces:
1 C ( 0.000051 0.000103 0.000029 )
2 C ( 0.000005 -0.000012 0.000121 )
3 C ( -0.000064 -0.000080 -0.000128 )
4 O ( 0.000095 0.000029 -0.000002 )
5 N ( 0.000029 -0.000037 0.000082 )
6 C ( -0.000049 0.000024 0.000130 )
7 C ( 0.000006 0.000009 -0.000085 )
8 O ( -0.000126 0.000035 -0.000019 )
9 O ( -0.000026 0.000015 -0.000040 )
10 N ( 0.000102 -0.000040 -0.000092 )
11 H ( -0.000037 -0.000041 0.000057 )
12 H ( -0.000040 0.000033 0.000078 )
13 H ( -0.000055 0.000031 -0.000023 )
14 H ( -0.000031 -0.000021 0.000007 )
15 H ( -0.000000 -0.000092 0.000010 )
16 H ( 0.000024 -0.000126 -0.000087 )
17 H ( 0.000017 -0.000103 -0.000044 )
18 H ( -0.000021 -0.000016 -0.000074 )
19 H ( -0.000035 0.000010 0.000131 )
20 H ( 0.000017 -0.000031 0.000088 )
C.O.M. ( -0.000000 0.000000 -0.000000 )
===============================================
|F| = 0.492280E-03
|F|/nion = 0.246140E-04
max|Fatom|= 0.163675E-03 ( 0.008eV/Angstrom)
output psi filename:/home/bylaska/SNWC/tntjob_70298/pspw-pbe-C5H10N2O3-70298.movecs
== Timing ==
cputime in seconds
prologue : 0.210358E+02
main loop : 0.190096E+02
epilogue : 0.321745E+01
total : 0.432629E+02
cputime/step: 0.613214E+00 ( 31 evalulations, 13 linesearches)
Time spent doing total step percent
total time : 0.432977E+02 0.139670E+01 100.0 %
i/o time : 0.410432E+01 0.132397E+00 9.5 %
FFTs : 0.393928E+01 0.127073E+00 9.1 %
dot products : 0.118137E+01 0.381087E-01 2.7 %
geodesic : 0.203944E+01 0.657883E-01 4.7 %
fmf_dgemm : 0.177099E+01 0.571287E-01 4.1 %
m_diagonalize : 0.105298E-01 0.339669E-03 0.0 %
exchange correlation : 0.191004E+01 0.616142E-01 4.4 %
local pseudopotentials : 0.738432E+00 0.238204E-01 1.7 %
non-local pseudopotentials : 0.301245E+01 0.971757E-01 7.0 %
structure factors : 0.688396E-01 0.222063E-02 0.2 %
phase factors : 0.138760E-03 0.447612E-05 0.0 %
masking and packing : 0.147021E+01 0.474260E-01 3.4 %
queue fft : 0.611973E+01 0.197411E+00 14.1 %
queue fft (serial) : 0.245089E+01 0.790611E-01 5.7 %
queue fft (message passing): 0.350908E+01 0.113196E+00 8.1 %
non-local psp FFM : 0.829830E+00 0.267687E-01 1.9 %
non-local psp FMF : 0.195708E+01 0.631316E-01 4.5 %
non-local psp FFM A : 0.398350E-01 0.128500E-02 0.1 %
non-local psp FFM B : 0.706389E+00 0.227867E-01 1.6 %
>>> JOB COMPLETED AT Sat Apr 8 08:07:46 2017 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 27 -102.33726496 -4.8D-07 0.00014 0.00003 0.00095 0.00446 3978.4
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 1.53279 -0.00005
2 Stretch 1 6 1.53545 -0.00004
3 Stretch 1 11 1.08261 -0.00000
4 Stretch 1 12 1.08433 -0.00002
5 Stretch 2 3 1.50738 -0.00001
6 Stretch 2 13 1.08264 -0.00002
7 Stretch 2 14 1.08254 -0.00001
8 Stretch 3 4 1.23119 -0.00005
9 Stretch 3 5 1.34809 -0.00006
10 Stretch 5 15 0.99470 -0.00001
11 Stretch 5 16 0.99792 0.00001
12 Stretch 6 7 1.53683 -0.00008
13 Stretch 6 10 1.45232 -0.00002
14 Stretch 6 17 1.08321 -0.00001
15 Stretch 7 8 1.20479 0.00002
16 Stretch 7 9 1.34020 -0.00003
17 Stretch 9 18 0.98191 -0.00000
18 Stretch 10 19 1.00776 0.00005
19 Stretch 10 20 1.00426 -0.00002
20 Bend 1 2 3 112.76203 0.00002
21 Bend 1 2 13 110.19288 0.00003
22 Bend 1 2 14 108.70386 -0.00005
23 Bend 1 6 7 110.31081 0.00006
24 Bend 1 6 10 108.27844 -0.00005
25 Bend 1 6 17 108.72724 -0.00001
26 Bend 2 1 6 117.11589 0.00014
27 Bend 2 1 11 110.20495 -0.00003
28 Bend 2 1 12 107.89317 -0.00004
29 Bend 2 3 4 122.17817 0.00002
30 Bend 2 3 5 116.75617 -0.00003
31 Bend 3 2 13 107.07794 -0.00002
32 Bend 3 2 14 110.75671 0.00000
33 Bend 3 5 15 121.98344 -0.00001
34 Bend 3 5 16 118.93606 0.00001
35 Bend 4 3 5 121.05549 0.00001
36 Bend 6 1 11 106.59366 -0.00007
37 Bend 6 1 12 107.90398 -0.00004
38 Bend 6 7 8 122.10575 -0.00000
39 Bend 6 7 9 116.44750 0.00000
40 Bend 6 10 19 108.43395 -0.00003
41 Bend 6 10 20 109.86812 -0.00001
42 Bend 7 6 10 112.75272 -0.00001
43 Bend 7 6 17 108.61128 -0.00000
44 Bend 7 9 18 110.72111 -0.00002
45 Bend 8 7 9 121.43515 0.00000
46 Bend 10 6 17 108.06560 0.00001
47 Bend 11 1 12 106.65091 0.00003
48 Bend 13 2 14 107.19863 0.00001
49 Bend 15 5 16 119.07550 0.00000
50 Bend 19 10 20 105.80500 -0.00000
51 Torsion 1 2 3 4 -73.29192 -0.00006
52 Torsion 1 2 3 5 105.55873 -0.00005
53 Torsion 1 6 7 8 96.56303 0.00001
54 Torsion 1 6 7 9 -82.21399 -0.00000
55 Torsion 1 6 10 19 -81.40429 -0.00003
56 Torsion 1 6 10 20 163.39986 -0.00001
57 Torsion 2 1 6 7 57.08673 0.00002
58 Torsion 2 1 6 10 -179.09485 0.00001
59 Torsion 2 1 6 17 -61.91299 -0.00001
60 Torsion 2 3 5 15 1.15135 -0.00002
61 Torsion 2 3 5 16 -178.02732 0.00002
62 Torsion 3 2 1 6 56.22625 -0.00001
63 Torsion 3 2 1 11 -65.80245 0.00001
64 Torsion 3 2 1 12 178.11481 0.00001
65 Torsion 4 3 2 13 48.07424 -0.00003
66 Torsion 4 3 2 14 164.64040 -0.00002
67 Torsion 4 3 5 15 -179.98422 -0.00001
68 Torsion 4 3 5 16 0.83711 0.00003
69 Torsion 5 3 2 13 -133.07512 -0.00002
70 Torsion 5 3 2 14 -16.50895 -0.00001
71 Torsion 6 1 2 13 -63.35443 -0.00002
72 Torsion 6 1 2 14 179.44337 -0.00003
73 Torsion 6 7 9 18 2.24657 0.00001
74 Torsion 7 6 1 11 -179.03118 0.00002
75 Torsion 7 6 1 12 -64.79622 -0.00000
76 Torsion 7 6 10 19 40.93485 0.00000
77 Torsion 7 6 10 20 -74.26100 0.00003
78 Torsion 8 7 6 10 -24.62688 0.00003
79 Torsion 8 7 6 17 -144.36667 0.00003
80 Torsion 8 7 9 18 -176.53928 -0.00000
81 Torsion 9 7 6 10 156.59610 0.00002
82 Torsion 9 7 6 17 36.85631 0.00002
83 Torsion 10 6 1 11 -55.21276 0.00001
84 Torsion 10 6 1 12 59.02220 -0.00001
85 Torsion 11 1 2 13 174.61687 -0.00001
86 Torsion 11 1 2 14 57.41468 -0.00001
87 Torsion 11 1 6 17 61.96910 -0.00001
88 Torsion 12 1 2 13 58.53413 0.00000
89 Torsion 12 1 2 14 -58.66807 -0.00001
90 Torsion 12 1 6 17 176.20406 -0.00003
91 Torsion 17 6 10 19 160.98922 0.00000
92 Torsion 17 6 10 20 45.79337 0.00003
Forcing step in negative mode 1 eval=-7.2D-01 grad=-6.8D-05 step= 9.0D-03
Restricting large step in mode 2 eval= 9.1D-05 step= 9.7D-01 new= 3.0D-01
****************************************************
* *
* 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 Apr 8 08:07:47 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/SNWC/tntjob_70298/pspw-pbe-C5H10N2O3-70298.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
3: 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
aperiodic cutoff radius : 1.000
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
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 5 O : 3 N : 2 H : 10
number of electrons: spin up= 29 ( 29 per task) down= 29 ( 29 per task) (Fourier space)
number of orbitals : spin up= 29 ( 29 per task) down= 29 ( 29 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Sat Apr 8 08:08:08 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1023344972E+03 -0.95353E-03 0.71417E-01
20 -0.1023369401E+03 -0.46121E-04 0.95977E-04
30 -0.1023370707E+03 -0.24494E-05 0.73708E-05
40 -0.1023370779E+03 -0.16973E-06 0.97884E-07
50 -0.1023370782E+03 -0.82995E-07 0.21979E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Apr 8 08:09:06 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 29.00000 down= 29.00000 (real space)
total energy : -0.1023370782E+03 ( -0.51169E+01/ion)
total orbital energy: -0.2905589725E+02 ( -0.10019E+01/electron)
hartree energy : 0.3953980062E+03 ( 0.13634E+02/electron)
exc-corr energy : -0.2804421284E+02 ( -0.96704E+00/electron)
ion-ion energy : 0.3137478161E+03 ( 0.15687E+02/ion)
kinetic (planewave) : 0.7361075190E+02 ( 0.25383E+01/electron)
V_local (planewave) : -0.8524442066E+03 ( -0.29395E+02/electron)
V_nl (planewave) : -0.4605232991E+01 ( -0.15880E+00/electron)
V_Coul (planewave) : 0.7907960124E+03 ( 0.27269E+02/electron)
V_xc. (planewave) : -0.3641322196E+02 ( -0.12556E+01/electron)
Virial Coefficient : -0.1394723549E+01
orbital energies:
-0.2057970E+00 ( -5.600eV)
-0.2261371E+00 ( -6.154eV)
-0.2494095E+00 ( -6.787eV)
-0.2670940E+00 ( -7.268eV)
-0.2746209E+00 ( -7.473eV)
-0.3170069E+00 ( -8.626eV)
-0.3245444E+00 ( -8.831eV)
-0.3383121E+00 ( -9.206eV)
-0.3466626E+00 ( -9.433eV)
-0.3677440E+00 ( -10.007eV)
-0.3750062E+00 ( -10.205eV)
-0.3920324E+00 ( -10.668eV)
-0.3993527E+00 ( -10.867eV)
-0.4125671E+00 ( -11.227eV)
-0.4248429E+00 ( -11.561eV)
-0.4538919E+00 ( -12.351eV)
-0.4642217E+00 ( -12.632eV)
-0.4848981E+00 ( -13.195eV)
-0.5227503E+00 ( -14.225eV)
-0.5430911E+00 ( -14.778eV)
-0.5626407E+00 ( -15.310eV)
-0.5914569E+00 ( -16.094eV)
-0.6538758E+00 ( -17.793eV)
-0.7388874E+00 ( -20.106eV)
-0.8216286E+00 ( -22.358eV)
-0.8666782E+00 ( -23.584eV)
-0.9203748E+00 ( -25.045eV)
-0.9841752E+00 ( -26.781eV)
-0.9982481E+00 ( -27.164eV)
Total PSPW energy : -0.1023370782E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0402, 0.0179, -0.0316 )
spin down ( -0.0402, 0.0179, -0.0316 )
total ( -0.0402, 0.0179, -0.0316 )
ionic ( -0.0756, 0.0107, -0.0026 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -2.0506, -0.4196, 1.6814 ) au
|mu| = 2.6848 au, 6.8238 Debye
output psi filename:/home/bylaska/SNWC/tntjob_70298/pspw-pbe-C5H10N2O3-70298.movecs
== Timing ==
cputime in seconds
prologue : 0.210321E+02
main loop : 0.584637E+02
epilogue : 0.341277E+01
total : 0.829086E+02
cputime/step: 0.590543E+00 ( 99 evalulations, 43 linesearches)
Time spent doing total step percent
total time : 0.829442E+02 0.837820E+00 100.0 %
i/o time : 0.429713E+01 0.434054E-01 5.2 %
FFTs : 0.124838E+02 0.126099E+00 15.1 %
dot products : 0.375831E+01 0.379627E-01 4.5 %
geodesic : 0.738273E+01 0.745730E-01 8.9 %
fmf_dgemm : 0.587502E+01 0.593436E-01 7.1 %
m_diagonalize : 0.326023E-01 0.329316E-03 0.0 %
exchange correlation : 0.611919E+01 0.618100E-01 7.4 %
local pseudopotentials : 0.311277E+00 0.314421E-02 0.4 %
non-local pseudopotentials : 0.916735E+01 0.925995E-01 11.1 %
structure factors : 0.201081E+00 0.203112E-02 0.2 %
phase factors : 0.136136E-03 0.137511E-05 0.0 %
masking and packing : 0.456990E+01 0.461606E-01 5.5 %
queue fft : 0.194783E+02 0.196751E+00 23.5 %
queue fft (serial) : 0.779476E+01 0.787350E-01 9.4 %
queue fft (message passing): 0.111734E+02 0.112862E+00 13.5 %
non-local psp FFM : 0.263793E+01 0.266458E-01 3.2 %
non-local psp FMF : 0.624908E+01 0.631220E-01 7.5 %
non-local psp FFM A : 0.127403E+00 0.128690E-02 0.2 %
non-local psp FFM B : 0.225351E+01 0.227628E-01 2.7 %
>>> JOB COMPLETED AT Sat Apr 8 08:09:10 2017 <<<
Line search:
step= 1.00 grad=-2.9D-05 hess= 2.2D-04 energy= -102.337078 mode=bracket
new step= 0.07 predicted energy= -102.337266
--------
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 -0.89493252 1.03061552 0.09169915
2 C 6.0000 -1.58576094 -0.32001818 -0.12764646
3 C 6.0000 -1.18630590 -1.35267856 0.89528820
4 O 8.0000 -0.07898410 -1.89090263 0.88560367
5 N 7.0000 -2.09446655 -1.64763516 1.84700301
6 C 6.0000 0.63988004 1.03245644 0.12925043
7 C 6.0000 1.20507786 0.43908239 -1.17097656
8 O 8.0000 1.55454594 1.13221457 -2.09234539
9 O 8.0000 1.26548051 -0.89803448 -1.23993343
10 N 7.0000 1.08792066 2.39324604 0.36727292
11 H 1.0000 -1.22778884 1.47458423 1.02129460
12 H 1.0000 -1.20994653 1.69864454 -0.70223705
13 H 1.0000 -1.32570394 -0.71857043 -1.10017393
14 H 1.0000 -2.65748200 -0.16741973 -0.12083941
15 H 1.0000 -2.99313017 -1.22185085 1.86789989
16 H 1.0000 -1.85354964 -2.30663607 2.55655340
17 H 1.0000 0.96881742 0.41993756 0.95995632
18 H 1.0000 0.89055404 -1.30500400 -0.42880326
19 H 1.0000 1.07187040 2.89228817 -0.50795281
20 H 1.0000 2.04728147 2.39044985 0.66396721
Atomic Mass
-----------
C 12.000000
O 15.994910
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 570.0414657220
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-4.4197082082 0.1864495370 -1.8105767773
****************************************************
* *
* 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 Apr 8 08:09:10 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/SNWC/tntjob_70298/pspw-pbe-C5H10N2O3-70298.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
3: 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
aperiodic cutoff radius : 1.000
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
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 5 O : 3 N : 2 H : 10
number of electrons: spin up= 29 ( 29 per task) down= 29 ( 29 per task) (Fourier space)
number of orbitals : spin up= 29 ( 29 per task) down= 29 ( 29 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Sat Apr 8 08:09:31 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1023350066E+03 -0.83237E-03 0.62252E-01
20 -0.1023371440E+03 -0.40479E-04 0.84675E-04
30 -0.1023372581E+03 -0.21013E-05 0.63570E-05
40 -0.1023372641E+03 -0.14010E-06 0.78801E-07
50 -0.1023372643E+03 -0.86258E-07 0.72999E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Apr 8 08:10:28 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 29.00000 down= 29.00000 (real space)
total energy : -0.1023372643E+03 ( -0.51169E+01/ion)
total orbital energy: -0.2907130938E+02 ( -0.10025E+01/electron)
hartree energy : 0.3951024960E+03 ( 0.13624E+02/electron)
exc-corr energy : -0.2804425891E+02 ( -0.96704E+00/electron)
ion-ion energy : 0.3134675736E+03 ( 0.15673E+02/ion)
kinetic (planewave) : 0.7360794449E+02 ( 0.25382E+01/electron)
V_local (planewave) : -0.8518686375E+03 ( -0.29375E+02/electron)
V_nl (planewave) : -0.4602382026E+01 ( -0.15870E+00/electron)
V_Coul (planewave) : 0.7902049920E+03 ( 0.27248E+02/electron)
V_xc. (planewave) : -0.3641322642E+02 ( -0.12556E+01/electron)
Virial Coefficient : -0.1394947985E+01
orbital energies:
-0.2073999E+00 ( -5.644eV)
-0.2260830E+00 ( -6.152eV)
-0.2496098E+00 ( -6.792eV)
-0.2674414E+00 ( -7.278eV)
-0.2746563E+00 ( -7.474eV)
-0.3180788E+00 ( -8.655eV)
-0.3240964E+00 ( -8.819eV)
-0.3384414E+00 ( -9.210eV)
-0.3470106E+00 ( -9.443eV)
-0.3680054E+00 ( -10.014eV)
-0.3757207E+00 ( -10.224eV)
-0.3924335E+00 ( -10.679eV)
-0.3988540E+00 ( -10.853eV)
-0.4123944E+00 ( -11.222eV)
-0.4245402E+00 ( -11.552eV)
-0.4541251E+00 ( -12.357eV)
-0.4641976E+00 ( -12.632eV)
-0.4852685E+00 ( -13.205eV)
-0.5230104E+00 ( -14.232eV)
-0.5434870E+00 ( -14.789eV)
-0.5626766E+00 ( -15.311eV)
-0.5917749E+00 ( -16.103eV)
-0.6541446E+00 ( -17.800eV)
-0.7391439E+00 ( -20.113eV)
-0.8219822E+00 ( -22.367eV)
-0.8668873E+00 ( -23.589eV)
-0.9209049E+00 ( -25.059eV)
-0.9844367E+00 ( -26.788eV)
-0.9988490E+00 ( -27.180eV)
Total PSPW energy : -0.1023372643E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0349, 0.0155, -0.0331 )
spin down ( -0.0349, 0.0155, -0.0331 )
total ( -0.0349, 0.0155, -0.0331 )
ionic ( -0.0705, 0.0085, -0.0042 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -2.0669, -0.4066, 1.6792 ) au
|mu| = 2.6939 au, 6.8468 Debye
Translation force removed: ( -0.00004 0.00000 -0.00002)
============= Ion Gradients =================
Ion Forces:
1 C ( 0.000007 -0.000006 0.000054 )
2 C ( -0.000008 -0.000015 0.000049 )
3 C ( 0.000022 -0.000011 -0.000032 )
4 O ( 0.000022 -0.000056 -0.000036 )
5 N ( 0.000072 -0.000028 0.000024 )
6 C ( 0.000108 0.000051 0.000114 )
7 C ( -0.000176 -0.000017 -0.000107 )
8 O ( 0.000096 0.000028 -0.000007 )
9 O ( -0.000144 0.000097 -0.000108 )
10 N ( 0.000016 -0.000035 0.000032 )
11 H ( -0.000010 -0.000066 0.000076 )
12 H ( -0.000029 0.000026 0.000142 )
13 H ( -0.000065 0.000025 0.000031 )
14 H ( -0.000017 0.000011 0.000064 )
15 H ( -0.000040 -0.000054 0.000008 )
16 H ( 0.000059 -0.000089 -0.000031 )
17 H ( -0.000037 -0.000000 -0.000009 )
18 H ( -0.000016 0.000022 -0.000036 )
19 H ( -0.000013 0.000040 0.000037 )
20 H ( 0.000037 -0.000039 0.000058 )
C.O.M. ( -0.000000 0.000000 -0.000000 )
===============================================
|F| = 0.463468E-03
|F|/nion = 0.231734E-04
max|Fatom|= 0.206839E-03 ( 0.011eV/Angstrom)
output psi filename:/home/bylaska/SNWC/tntjob_70298/pspw-pbe-C5H10N2O3-70298.movecs
== Timing ==
cputime in seconds
prologue : 0.210294E+02
main loop : 0.578261E+02
epilogue : 0.313951E+01
total : 0.819950E+02
cputime/step: 0.596145E+00 ( 97 evalulations, 42 linesearches)
Time spent doing total step percent
total time : 0.820296E+02 0.845666E+00 100.0 %
i/o time : 0.401884E+01 0.414314E-01 4.9 %
FFTs : 0.122477E+02 0.126265E+00 14.9 %
dot products : 0.379791E+01 0.391537E-01 4.6 %
geodesic : 0.718558E+01 0.740781E-01 8.8 %
fmf_dgemm : 0.573744E+01 0.591489E-01 7.0 %
m_diagonalize : 0.320363E-01 0.330271E-03 0.0 %
exchange correlation : 0.597666E+01 0.616151E-01 7.3 %
local pseudopotentials : 0.736972E+00 0.759765E-02 0.9 %
non-local pseudopotentials : 0.912990E+01 0.941227E-01 11.1 %
structure factors : 0.200921E+00 0.207135E-02 0.2 %
phase factors : 0.138997E-03 0.143296E-05 0.0 %
masking and packing : 0.445369E+01 0.459143E-01 5.4 %
queue fft : 0.190858E+02 0.196761E+00 23.3 %
queue fft (serial) : 0.762644E+01 0.786231E-01 9.3 %
queue fft (message passing): 0.109604E+02 0.112994E+00 13.4 %
non-local psp FFM : 0.258346E+01 0.266336E-01 3.1 %
non-local psp FMF : 0.613537E+01 0.632513E-01 7.5 %
non-local psp FFM A : 0.124781E+00 0.128640E-02 0.2 %
non-local psp FFM B : 0.220741E+01 0.227568E-01 2.7 %
>>> JOB COMPLETED AT Sat Apr 8 08:10:32 2017 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 28 -102.33726433 6.3D-07 0.00008 0.00003 0.00164 0.00777 4143.8
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 1.53283 -0.00005
2 Stretch 1 6 1.53527 -0.00002
3 Stretch 1 11 1.08261 0.00001
4 Stretch 1 12 1.08436 0.00004
5 Stretch 2 3 1.50743 -0.00000
6 Stretch 2 13 1.08272 0.00001
7 Stretch 2 14 1.08255 0.00000
8 Stretch 3 4 1.23124 -0.00003
9 Stretch 3 5 1.34815 0.00001
10 Stretch 5 15 0.99465 -0.00006
11 Stretch 5 16 0.99789 -0.00001
12 Stretch 6 7 1.53692 -0.00008
13 Stretch 6 10 1.45229 -0.00001
14 Stretch 6 17 1.08326 0.00004
15 Stretch 7 8 1.20477 -0.00003
16 Stretch 7 9 1.34026 0.00008
17 Stretch 9 18 0.98190 -0.00001
18 Stretch 10 19 1.00763 -0.00004
19 Stretch 10 20 1.00420 -0.00003
20 Bend 1 2 3 112.77331 0.00001
21 Bend 1 2 13 110.15943 -0.00000
22 Bend 1 2 14 108.72781 -0.00001
23 Bend 1 6 7 110.27223 0.00006
24 Bend 1 6 10 108.27307 -0.00008
25 Bend 1 6 17 108.76230 0.00004
26 Bend 2 1 6 117.07199 0.00008
27 Bend 2 1 11 110.22158 -0.00000
28 Bend 2 1 12 107.88649 -0.00003
29 Bend 2 3 4 122.17089 -0.00003
30 Bend 2 3 5 116.77057 0.00002
31 Bend 3 2 13 107.08057 0.00000
32 Bend 3 2 14 110.77125 0.00000
33 Bend 3 5 15 121.99204 -0.00000
34 Bend 3 5 16 118.93460 0.00001
35 Bend 4 3 5 121.04761 0.00001
36 Bend 6 1 11 106.61090 -0.00005
37 Bend 6 1 12 107.91405 -0.00003
38 Bend 6 7 8 122.10947 -0.00007
39 Bend 6 7 9 116.44097 0.00005
40 Bend 6 10 19 108.46871 -0.00001
41 Bend 6 10 20 109.91020 0.00000
42 Bend 7 6 10 112.76526 -0.00000
43 Bend 7 6 17 108.58939 -0.00003
44 Bend 7 9 18 110.71931 0.00002
45 Bend 8 7 9 121.43652 0.00002
46 Bend 10 6 17 108.08649 0.00001
47 Bend 11 1 12 106.66217 0.00002
48 Bend 13 2 14 107.17684 0.00001
49 Bend 15 5 16 119.07067 -0.00001
50 Bend 19 10 20 105.85643 -0.00000
51 Torsion 1 2 3 4 -73.23504 -0.00001
52 Torsion 1 2 3 5 105.57325 -0.00002
53 Torsion 1 6 7 8 96.34409 -0.00008
54 Torsion 1 6 7 9 -82.35915 -0.00007
55 Torsion 1 6 10 19 -81.32144 -0.00001
56 Torsion 1 6 10 20 163.37930 0.00000
57 Torsion 2 1 6 7 57.14126 0.00001
58 Torsion 2 1 6 10 -179.05315 -0.00000
59 Torsion 2 1 6 17 -61.83029 -0.00001
60 Torsion 2 3 5 15 1.21970 -0.00002
61 Torsion 2 3 5 16 -178.17804 0.00001
62 Torsion 3 2 1 6 56.18956 -0.00000
63 Torsion 3 2 1 11 -65.84321 -0.00000
64 Torsion 3 2 1 12 178.05542 -0.00000
65 Torsion 4 3 2 13 48.09815 -0.00001
66 Torsion 4 3 2 14 164.64756 -0.00000
67 Torsion 4 3 5 15 -179.95771 -0.00002
68 Torsion 4 3 5 16 0.64454 0.00000
69 Torsion 5 3 2 13 -133.09356 -0.00002
70 Torsion 5 3 2 14 -16.54416 -0.00001
71 Torsion 6 1 2 13 -63.37881 -0.00001
72 Torsion 6 1 2 14 179.45031 -0.00000
73 Torsion 6 7 9 18 2.32316 0.00001
74 Torsion 7 6 1 11 -178.97139 0.00003
75 Torsion 7 6 1 12 -64.71028 0.00001
76 Torsion 7 6 10 19 40.97324 0.00002
77 Torsion 7 6 10 20 -74.32602 0.00003
78 Torsion 8 7 6 10 -24.82000 -0.00003
79 Torsion 8 7 6 17 -144.57903 -0.00002
80 Torsion 8 7 9 18 -176.38948 0.00002
81 Torsion 9 7 6 10 156.47677 -0.00002
82 Torsion 9 7 6 17 36.71774 -0.00001
83 Torsion 10 6 1 11 -55.16580 0.00001
84 Torsion 10 6 1 12 59.09531 -0.00000
85 Torsion 11 1 2 13 174.58842 -0.00001
86 Torsion 11 1 2 14 57.41754 -0.00000
87 Torsion 11 1 6 17 62.05706 0.00000
88 Torsion 12 1 2 13 58.48705 -0.00000
89 Torsion 12 1 2 14 -58.68383 -0.00000
90 Torsion 12 1 6 17 176.31817 -0.00001
91 Torsion 17 6 10 19 161.02210 -0.00002
92 Torsion 17 6 10 20 45.72284 -0.00001
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 Apr 8 08:10:32 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/SNWC/tntjob_70298/pspw-pbe-C5H10N2O3-70298.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
3: 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
aperiodic cutoff radius : 1.000
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
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 5 O : 3 N : 2 H : 10
number of electrons: spin up= 29 ( 29 per task) down= 29 ( 29 per task) (Fourier space)
number of orbitals : spin up= 29 ( 29 per task) down= 29 ( 29 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Sat Apr 8 08:10:54 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1023372642E+03 -0.29015E-06 0.13261E-04
20 -0.1023372648E+03 -0.83217E-07 0.15084E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Apr 8 08:11:13 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 29.00000 down= 29.00000 (real space)
total energy : -0.1023372648E+03 ( -0.51169E+01/ion)
total orbital energy: -0.2907132743E+02 ( -0.10025E+01/electron)
hartree energy : 0.3950943992E+03 ( 0.13624E+02/electron)
exc-corr energy : -0.2804412962E+02 ( -0.96704E+00/electron)
ion-ion energy : 0.3134595365E+03 ( 0.15673E+02/ion)
kinetic (planewave) : 0.7360752901E+02 ( 0.25382E+01/electron)
V_local (planewave) : -0.8518522145E+03 ( -0.29374E+02/electron)
V_nl (planewave) : -0.4602385389E+01 ( -0.15870E+00/electron)
V_Coul (planewave) : 0.7901887984E+03 ( 0.27248E+02/electron)
V_xc. (planewave) : -0.3641305498E+02 ( -0.12556E+01/electron)
Virial Coefficient : -0.1394950460E+01
orbital energies:
-0.2073971E+00 ( -5.644eV)
-0.2260774E+00 ( -6.152eV)
-0.2496154E+00 ( -6.792eV)
-0.2674320E+00 ( -7.277eV)
-0.2746573E+00 ( -7.474eV)
-0.3181276E+00 ( -8.657eV)
-0.3240768E+00 ( -8.819eV)
-0.3384573E+00 ( -9.210eV)
-0.3470007E+00 ( -9.442eV)
-0.3680162E+00 ( -10.014eV)
-0.3757152E+00 ( -10.224eV)
-0.3924411E+00 ( -10.679eV)
-0.3988571E+00 ( -10.854eV)
-0.4123808E+00 ( -11.222eV)
-0.4245516E+00 ( -11.553eV)
-0.4541245E+00 ( -12.357eV)
-0.4641815E+00 ( -12.631eV)
-0.4852775E+00 ( -13.205eV)
-0.5230115E+00 ( -14.232eV)
-0.5434950E+00 ( -14.789eV)
-0.5626768E+00 ( -15.311eV)
-0.5917647E+00 ( -16.103eV)
-0.6541380E+00 ( -17.800eV)
-0.7391191E+00 ( -20.113eV)
-0.8219682E+00 ( -22.367eV)
-0.8668908E+00 ( -23.589eV)
-0.9208939E+00 ( -25.059eV)
-0.9844560E+00 ( -26.789eV)
-0.9988625E+00 ( -27.181eV)
Total PSPW energy : -0.1023372648E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0349, 0.0156, -0.0333 )
spin down ( -0.0349, 0.0156, -0.0333 )
total ( -0.0349, 0.0156, -0.0333 )
ionic ( -0.0705, 0.0085, -0.0043 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -2.0666, -0.4067, 1.6799 ) au
|mu| = 2.6941 au, 6.8474 Debye
output psi filename:/home/bylaska/SNWC/tntjob_70298/pspw-pbe-C5H10N2O3-70298.movecs
== Timing ==
cputime in seconds
prologue : 0.212714E+02
main loop : 0.195911E+02
epilogue : 0.321979E+01
total : 0.440824E+02
cputime/step: 0.593671E+00 ( 33 evalulations, 14 linesearches)
Time spent doing total step percent
total time : 0.441168E+02 0.133687E+01 100.0 %
i/o time : 0.410527E+01 0.124402E+00 9.3 %
FFTs : 0.418484E+01 0.126813E+00 9.5 %
dot products : 0.109686E+01 0.332383E-01 2.5 %
geodesic : 0.219445E+01 0.664985E-01 5.0 %
fmf_dgemm : 0.190572E+01 0.577492E-01 4.3 %
m_diagonalize : 0.112345E-01 0.340440E-03 0.0 %
exchange correlation : 0.203102E+01 0.615460E-01 4.6 %
local pseudopotentials : 0.311177E+00 0.942961E-02 0.7 %
non-local pseudopotentials : 0.305945E+01 0.927106E-01 6.9 %
structure factors : 0.680601E-01 0.206243E-02 0.2 %
phase factors : 0.136137E-03 0.412536E-05 0.0 %
masking and packing : 0.155770E+01 0.472029E-01 3.5 %
queue fft : 0.648281E+01 0.196449E+00 14.7 %
queue fft (serial) : 0.259629E+01 0.786754E-01 5.9 %
queue fft (message passing): 0.371494E+01 0.112574E+00 8.4 %
non-local psp FFM : 0.878305E+00 0.266153E-01 2.0 %
non-local psp FMF : 0.208749E+01 0.632573E-01 4.7 %
non-local psp FFM A : 0.426052E-01 0.129107E-02 0.1 %
non-local psp FFM B : 0.751760E+00 0.227806E-01 1.7 %
>>> JOB COMPLETED AT Sat Apr 8 08:11:16 2017 <<<
Line search:
step= 0.50 grad=-1.1D-06 hess= 5.5D-07 energy= -102.337265 mode=downhill
new step= 1.05 predicted energy= -102.337265
--------
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 -0.89529746 1.03061768 0.09196815
2 C 6.0000 -1.58583821 -0.32049185 -0.12769895
3 C 6.0000 -1.18631290 -1.35295150 0.89534383
4 O 8.0000 -0.07895805 -1.89092503 0.88591925
5 N 7.0000 -2.09450732 -1.64795738 1.84683800
6 C 6.0000 0.63993683 1.03300680 0.12903593
7 C 6.0000 1.20503864 0.43920619 -1.17135808
8 O 8.0000 1.55575818 1.13202260 -2.09257748
9 O 8.0000 1.26421275 -0.89785671 -1.24044499
10 N 7.0000 1.08816569 2.39382962 0.36635064
11 H 1.0000 -1.22832090 1.47379909 1.02187905
12 H 1.0000 -1.21087021 1.69914700 -0.70133832
13 H 1.0000 -1.32563842 -0.71895437 -1.10007339
14 H 1.0000 -2.65760450 -0.16827513 -0.12095918
15 H 1.0000 -2.99330516 -1.22221956 1.86764399
16 H 1.0000 -1.85317459 -2.30630622 2.55690846
17 H 1.0000 0.96904262 0.42088884 0.95980470
18 H 1.0000 0.88957398 -1.30456369 -0.42901567
19 H 1.0000 1.07485485 2.89185352 -0.50949860
20 H 1.0000 2.04662136 2.39089935 0.66615317
Atomic Mass
-----------
C 12.000000
O 15.994910
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 570.0093561761
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-4.4218603718 0.1882643932 -1.8316278478
****************************************************
* *
* 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 Apr 8 08:11:16 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/SNWC/tntjob_70298/pspw-pbe-C5H10N2O3-70298.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
3: 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
aperiodic cutoff radius : 1.000
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
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 5 O : 3 N : 2 H : 10
number of electrons: spin up= 29 ( 29 per task) down= 29 ( 29 per task) (Fourier space)
number of orbitals : spin up= 29 ( 29 per task) down= 29 ( 29 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Sat Apr 8 08:11:38 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1023372639E+03 -0.41101E-06 0.15919E-04
20 -0.1023372649E+03 -0.95973E-07 0.30562E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Apr 8 08:11:58 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 29.00000 down= 29.00000 (real space)
total energy : -0.1023372649E+03 ( -0.51169E+01/ion)
total orbital energy: -0.2907119835E+02 ( -0.10025E+01/electron)
hartree energy : 0.3950857041E+03 ( 0.13624E+02/electron)
exc-corr energy : -0.2804400456E+02 ( -0.96703E+00/electron)
ion-ion energy : 0.3134507536E+03 ( 0.15673E+02/ion)
kinetic (planewave) : 0.7360712778E+02 ( 0.25382E+01/electron)
V_local (planewave) : -0.8518344806E+03 ( -0.29374E+02/electron)
V_nl (planewave) : -0.4602365118E+01 ( -0.15870E+00/electron)
V_Coul (planewave) : 0.7901714082E+03 ( 0.27247E+02/electron)
V_xc. (planewave) : -0.3641288858E+02 ( -0.12556E+01/electron)
Virial Coefficient : -0.1394950859E+01
orbital energies:
-0.2073859E+00 ( -5.643eV)
-0.2260738E+00 ( -6.152eV)
-0.2496200E+00 ( -6.793eV)
-0.2674271E+00 ( -7.277eV)
-0.2746591E+00 ( -7.474eV)
-0.3181764E+00 ( -8.658eV)
-0.3240496E+00 ( -8.818eV)
-0.3384682E+00 ( -9.210eV)
-0.3469867E+00 ( -9.442eV)
-0.3680252E+00 ( -10.015eV)
-0.3757112E+00 ( -10.224eV)
-0.3924493E+00 ( -10.679eV)
-0.3988588E+00 ( -10.854eV)
-0.4123619E+00 ( -11.221eV)
-0.4245603E+00 ( -11.553eV)
-0.4541162E+00 ( -12.357eV)
-0.4641599E+00 ( -12.631eV)
-0.4852805E+00 ( -13.205eV)
-0.5230127E+00 ( -14.232eV)
-0.5435028E+00 ( -14.790eV)
-0.5626749E+00 ( -15.311eV)
-0.5917494E+00 ( -16.102eV)
-0.6541236E+00 ( -17.800eV)
-0.7390849E+00 ( -20.112eV)
-0.8219405E+00 ( -22.366eV)
-0.8668965E+00 ( -23.590eV)
-0.9208871E+00 ( -25.059eV)
-0.9844777E+00 ( -26.789eV)
-0.9988791E+00 ( -27.181eV)
Total PSPW energy : -0.1023372649E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0349, 0.0156, -0.0334 )
spin down ( -0.0349, 0.0156, -0.0334 )
total ( -0.0349, 0.0156, -0.0334 )
ionic ( -0.0705, 0.0086, -0.0044 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -2.0662, -0.4070, 1.6807 ) au
|mu| = 2.6944 au, 6.8481 Debye
Translation force removed: ( -0.00005 0.00002 -0.00001)
============= Ion Gradients =================
Ion Forces:
1 C ( 0.000076 -0.000112 0.000031 )
2 C ( 0.000022 0.000116 0.000110 )
3 C ( -0.000010 0.000044 -0.000088 )
4 O ( 0.000105 -0.000134 -0.000085 )
5 N ( -0.000045 -0.000056 0.000139 )
6 C ( -0.000033 0.000050 -0.000088 )
7 C ( -0.000093 0.000098 -0.000101 )
8 O ( -0.000054 0.000084 0.000053 )
9 O ( -0.000042 0.000034 -0.000074 )
10 N ( 0.000066 -0.000039 0.000085 )
11 H ( 0.000027 -0.000061 0.000065 )
12 H ( -0.000010 -0.000015 0.000101 )
13 H ( -0.000034 -0.000012 -0.000050 )
14 H ( -0.000026 0.000018 0.000051 )
15 H ( 0.000044 -0.000105 0.000003 )
16 H ( 0.000032 -0.000095 -0.000068 )
17 H ( 0.000011 -0.000091 0.000038 )
18 H ( -0.000007 -0.000002 -0.000069 )
19 H ( -0.000011 0.000002 0.000035 )
20 H ( -0.000014 -0.000030 -0.000008 )
C.O.M. ( -0.000000 0.000000 0.000000 )
===============================================
|F| = 0.511273E-03
|F|/nion = 0.255636E-04
max|Fatom|= 0.190292E-03 ( 0.010eV/Angstrom)
output psi filename:/home/bylaska/SNWC/tntjob_70298/pspw-pbe-C5H10N2O3-70298.movecs
== Timing ==
cputime in seconds
prologue : 0.210336E+02
main loop : 0.213561E+02
epilogue : 0.327390E+01
total : 0.456636E+02
cputime/step: 0.610174E+00 ( 35 evalulations, 15 linesearches)
Time spent doing total step percent
total time : 0.456984E+02 0.130567E+01 100.0 %
i/o time : 0.415899E+01 0.118828E+00 9.1 %
FFTs : 0.443901E+01 0.126829E+00 9.7 %
dot products : 0.131181E+01 0.374802E-01 2.9 %
geodesic : 0.235134E+01 0.671810E-01 5.1 %
fmf_dgemm : 0.204125E+01 0.583214E-01 4.5 %
m_diagonalize : 0.120308E-01 0.343738E-03 0.0 %
exchange correlation : 0.215611E+01 0.616031E-01 4.7 %
local pseudopotentials : 0.739151E+00 0.211186E-01 1.6 %
non-local pseudopotentials : 0.337546E+01 0.964418E-01 7.4 %
structure factors : 0.760230E-01 0.217209E-02 0.2 %
phase factors : 0.167846E-03 0.479559E-05 0.0 %
masking and packing : 0.165094E+01 0.471697E-01 3.6 %
queue fft : 0.689726E+01 0.197064E+00 15.1 %
queue fft (serial) : 0.275331E+01 0.786660E-01 6.0 %
queue fft (message passing): 0.395102E+01 0.112886E+00 8.6 %
non-local psp FFM : 0.930993E+00 0.265998E-01 2.0 %
non-local psp FMF : 0.220973E+01 0.631352E-01 4.8 %
non-local psp FFM A : 0.452080E-01 0.129166E-02 0.1 %
non-local psp FFM B : 0.796208E+00 0.227488E-01 1.7 %
>>> JOB COMPLETED AT Sat Apr 8 08:12:02 2017 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 29 -102.33726487 -5.5D-07 0.00015 0.00003 0.00133 0.00564 4234.0
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 1.53317 0.00004
2 Stretch 1 6 1.53568 0.00006
3 Stretch 1 11 1.08261 0.00002
4 Stretch 1 12 1.08437 0.00004
5 Stretch 2 3 1.50739 -0.00003
6 Stretch 2 13 1.08258 -0.00006
7 Stretch 2 14 1.08254 -0.00002
8 Stretch 3 4 1.23115 -0.00012
9 Stretch 3 5 1.34803 -0.00015
10 Stretch 5 15 0.99475 0.00002
11 Stretch 5 16 0.99793 0.00003
12 Stretch 6 7 1.53719 0.00006
13 Stretch 6 10 1.45226 0.00000
14 Stretch 6 17 1.08313 -0.00007
15 Stretch 7 8 1.20484 0.00004
16 Stretch 7 9 1.34015 -0.00000
17 Stretch 9 18 0.98193 -0.00001
18 Stretch 10 19 1.00763 -0.00002
19 Stretch 10 20 1.00425 0.00004
20 Bend 1 2 3 112.76700 -0.00007
21 Bend 1 2 13 110.16937 0.00000
22 Bend 1 2 14 108.73023 0.00003
23 Bend 1 6 7 110.27286 -0.00001
24 Bend 1 6 10 108.29766 -0.00001
25 Bend 1 6 17 108.74712 0.00001
26 Bend 2 1 6 117.07134 -0.00013
27 Bend 2 1 11 110.19842 0.00006
28 Bend 2 1 12 107.90334 0.00003
29 Bend 2 3 4 122.17398 -0.00003
30 Bend 2 3 5 116.76748 0.00003
31 Bend 3 2 13 107.08501 0.00001
32 Bend 3 2 14 110.76221 0.00003
33 Bend 3 5 15 121.99442 0.00001
34 Bend 3 5 16 118.92611 -0.00001
35 Bend 4 3 5 121.04760 -0.00001
36 Bend 6 1 11 106.62767 0.00002
37 Bend 6 1 12 107.91674 0.00005
38 Bend 6 7 8 122.12029 0.00004
39 Bend 6 7 9 116.43871 -0.00001
40 Bend 6 10 19 108.48261 0.00002
41 Bend 6 10 20 109.91437 -0.00001
42 Bend 7 6 10 112.75190 0.00004
43 Bend 7 6 17 108.59311 -0.00002
44 Bend 7 9 18 110.71932 -0.00000
45 Bend 8 7 9 121.42832 -0.00003
46 Bend 10 6 17 108.08559 -0.00001
47 Bend 11 1 12 106.64828 -0.00002
48 Bend 13 2 14 107.17577 -0.00001
49 Bend 15 5 16 119.07622 0.00000
50 Bend 19 10 20 105.87499 0.00000
51 Torsion 1 2 3 4 -73.24474 0.00002
52 Torsion 1 2 3 5 105.56298 0.00001
53 Torsion 1 6 7 8 96.44776 -0.00000
54 Torsion 1 6 7 9 -82.27345 0.00001
55 Torsion 1 6 10 19 -81.50969 0.00000
56 Torsion 1 6 10 20 163.15888 -0.00000
57 Torsion 2 1 6 7 57.09731 -0.00003
58 Torsion 2 1 6 10 -179.09698 -0.00000
59 Torsion 2 1 6 17 -61.86990 -0.00001
60 Torsion 2 3 5 15 1.21047 -0.00001
61 Torsion 2 3 5 16 -178.12689 0.00002
62 Torsion 3 2 1 6 56.22966 -0.00004
63 Torsion 3 2 1 11 -65.80601 -0.00001
64 Torsion 3 2 1 12 178.11214 -0.00003
65 Torsion 4 3 2 13 48.09996 -0.00001
66 Torsion 4 3 2 14 164.64583 0.00001
67 Torsion 4 3 5 15 -179.96747 -0.00002
68 Torsion 4 3 5 16 0.69518 0.00000
69 Torsion 5 3 2 13 -133.09232 -0.00002
70 Torsion 5 3 2 14 -16.54645 -0.00000
71 Torsion 6 1 2 13 -63.34704 -0.00001
72 Torsion 6 1 2 14 179.47629 -0.00002
73 Torsion 6 7 9 18 2.26149 0.00000
74 Torsion 7 6 1 11 -179.03278 -0.00004
75 Torsion 7 6 1 12 -64.77821 -0.00002
76 Torsion 7 6 10 19 40.79436 0.00001
77 Torsion 7 6 10 20 -74.53707 0.00000
78 Torsion 8 7 6 10 -24.73916 -0.00001
79 Torsion 8 7 6 17 -144.49120 -0.00001
80 Torsion 8 7 9 18 -176.46925 0.00002
81 Torsion 9 7 6 10 156.53964 0.00001
82 Torsion 9 7 6 17 36.78759 0.00001
83 Torsion 10 6 1 11 -55.22707 -0.00000
84 Torsion 10 6 1 12 59.02750 0.00001
85 Torsion 11 1 2 13 174.61729 0.00001
86 Torsion 11 1 2 14 57.44062 0.00000
87 Torsion 11 1 6 17 62.00001 -0.00001
88 Torsion 12 1 2 13 58.53544 -0.00001
89 Torsion 12 1 2 14 -58.64123 -0.00002
90 Torsion 12 1 6 17 176.25458 0.00000
91 Torsion 17 6 10 19 160.83899 -0.00000
92 Torsion 17 6 10 20 45.50756 -0.00001
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 Apr 8 08:12:02 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/SNWC/tntjob_70298/pspw-pbe-C5H10N2O3-70298.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
3: 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
aperiodic cutoff radius : 1.000
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
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 5 O : 3 N : 2 H : 10
number of electrons: spin up= 29 ( 29 per task) down= 29 ( 29 per task) (Fourier space)
number of orbitals : spin up= 29 ( 29 per task) down= 29 ( 29 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Sat Apr 8 08:12:24 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1023372642E+03 -0.47517E-06 0.25423E-04
20 -0.1023372651E+03 -0.94744E-07 0.33862E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Apr 8 08:12:44 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 29.00000 down= 29.00000 (real space)
total energy : -0.1023372651E+03 ( -0.51169E+01/ion)
total orbital energy: -0.2907141187E+02 ( -0.10025E+01/electron)
hartree energy : 0.3950803147E+03 ( 0.13623E+02/electron)
exc-corr energy : -0.2804406481E+02 ( -0.96704E+00/electron)
ion-ion energy : 0.3134455602E+03 ( 0.15672E+02/ion)
kinetic (planewave) : 0.7360722756E+02 ( 0.25382E+01/electron)
V_local (planewave) : -0.8518240243E+03 ( -0.29373E+02/electron)
V_nl (planewave) : -0.4602278439E+01 ( -0.15870E+00/electron)
V_Coul (planewave) : 0.7901606293E+03 ( 0.27247E+02/electron)
V_xc. (planewave) : -0.3641296602E+02 ( -0.12556E+01/electron)
Virial Coefficient : -0.1394953224E+01
orbital energies:
-0.2073961E+00 ( -5.644eV)
-0.2260808E+00 ( -6.152eV)
-0.2496236E+00 ( -6.793eV)
-0.2674532E+00 ( -7.278eV)
-0.2746528E+00 ( -7.474eV)
-0.3181696E+00 ( -8.658eV)
-0.3240477E+00 ( -8.818eV)
-0.3384814E+00 ( -9.211eV)
-0.3469962E+00 ( -9.442eV)
-0.3680244E+00 ( -10.015eV)
-0.3757237E+00 ( -10.224eV)
-0.3924531E+00 ( -10.679eV)
-0.3988343E+00 ( -10.853eV)
-0.4123735E+00 ( -11.221eV)
-0.4245495E+00 ( -11.553eV)
-0.4541276E+00 ( -12.358eV)
-0.4641629E+00 ( -12.631eV)
-0.4852860E+00 ( -13.205eV)
-0.5230160E+00 ( -14.232eV)
-0.5435149E+00 ( -14.790eV)
-0.5626496E+00 ( -15.311eV)
-0.5917486E+00 ( -16.102eV)
-0.6541354E+00 ( -17.800eV)
-0.7391142E+00 ( -20.112eV)
-0.8219590E+00 ( -22.367eV)
-0.8668762E+00 ( -23.589eV)
-0.9209281E+00 ( -25.060eV)
-0.9844309E+00 ( -26.788eV)
-0.9988966E+00 ( -27.182eV)
Total PSPW energy : -0.1023372651E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0347, 0.0157, -0.0333 )
spin down ( -0.0347, 0.0157, -0.0333 )
total ( -0.0347, 0.0157, -0.0333 )
ionic ( -0.0704, 0.0086, -0.0043 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -2.0665, -0.4072, 1.6794 ) au
|mu| = 2.6939 au, 6.8467 Debye
output psi filename:/home/bylaska/SNWC/tntjob_70298/pspw-pbe-C5H10N2O3-70298.movecs
== Timing ==
cputime in seconds
prologue : 0.210341E+02
main loop : 0.207624E+02
epilogue : 0.318941E+01
total : 0.449858E+02
cputime/step: 0.593210E+00 ( 35 evalulations, 15 linesearches)
Time spent doing total step percent
total time : 0.450201E+02 0.128629E+01 100.0 %
i/o time : 0.407329E+01 0.116380E+00 9.0 %
FFTs : 0.443433E+01 0.126695E+00 9.8 %
dot products : 0.116516E+01 0.332904E-01 2.6 %
geodesic : 0.235182E+01 0.671948E-01 5.2 %
fmf_dgemm : 0.204325E+01 0.583786E-01 4.5 %
m_diagonalize : 0.121105E-01 0.346013E-03 0.0 %
exchange correlation : 0.214027E+01 0.611506E-01 4.8 %
local pseudopotentials : 0.311782E+00 0.890806E-02 0.7 %
non-local pseudopotentials : 0.324409E+01 0.926884E-01 7.2 %
structure factors : 0.724801E-01 0.207086E-02 0.2 %
phase factors : 0.140190E-03 0.400543E-05 0.0 %
masking and packing : 0.165740E+01 0.473542E-01 3.7 %
queue fft : 0.688426E+01 0.196693E+00 15.3 %
queue fft (serial) : 0.275305E+01 0.786587E-01 6.1 %
queue fft (message passing): 0.394909E+01 0.112831E+00 8.8 %
non-local psp FFM : 0.932548E+00 0.266442E-01 2.1 %
non-local psp FMF : 0.221255E+01 0.632157E-01 4.9 %
non-local psp FFM A : 0.449800E-01 0.128514E-02 0.1 %
non-local psp FFM B : 0.798121E+00 0.228035E-01 1.8 %
>>> JOB COMPLETED AT Sat Apr 8 08:12:47 2017 <<<
Line search:
step= 0.90 grad=-5.4D-07 hess= 2.7D-07 energy= -102.337265 mode=downhill
new step= 1.02 predicted energy= -102.337265
--------
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 -0.89498363 1.03025372 0.09200190
2 C 6.0000 -1.58563389 -0.32060057 -0.12748440
3 C 6.0000 -1.18630568 -1.35303539 0.89565472
4 O 8.0000 -0.07902199 -1.89139733 0.88617673
5 N 7.0000 -2.09496117 -1.64786002 1.84699155
6 C 6.0000 0.64007350 1.03299978 0.12901018
7 C 6.0000 1.20527833 0.43966289 -1.17140258
8 O 8.0000 1.55670472 1.13272972 -2.09209527
9 O 8.0000 1.26416851 -0.89741000 -1.24089800
10 N 7.0000 1.08823679 2.39374340 0.36645253
11 H 1.0000 -1.22814530 1.47335599 1.02185789
12 H 1.0000 -1.21063085 1.69866121 -0.70129082
13 H 1.0000 -1.32569913 -0.71944762 -1.09987953
14 H 1.0000 -2.65739968 -0.16813430 -0.12062395
15 H 1.0000 -2.99361453 -1.22184956 1.86754543
16 H 1.0000 -1.85408327 -2.30635622 2.55702067
17 H 1.0000 0.96899975 0.42076422 0.95988884
18 H 1.0000 0.88966966 -1.30423375 -0.42950204
19 H 1.0000 1.07360892 2.89209624 -0.50923536
20 H 1.0000 2.04711614 2.39082681 0.66469200
Atomic Mass
-----------
C 12.000000
O 15.994910
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 569.9985195904
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-4.4065903880 0.1963962139 -1.8203194000
****************************************************
* *
* 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 Apr 8 08:12:47 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/SNWC/tntjob_70298/pspw-pbe-C5H10N2O3-70298.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
3: 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
aperiodic cutoff radius : 1.000
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
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 5 O : 3 N : 2 H : 10
number of electrons: spin up= 29 ( 29 per task) down= 29 ( 29 per task) (Fourier space)
number of orbitals : spin up= 29 ( 29 per task) down= 29 ( 29 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Sat Apr 8 08:13:09 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1023372653E+03 -0.37569E-07 0.43907E-06
20 -0.1023372654E+03 -0.28451E-07 0.41144E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Apr 8 08:13:24 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 29.00000 down= 29.00000 (real space)
total energy : -0.1023372654E+03 ( -0.51169E+01/ion)
total orbital energy: -0.2907151980E+02 ( -0.10025E+01/electron)
hartree energy : 0.3950795360E+03 ( 0.13623E+02/electron)
exc-corr energy : -0.2804406726E+02 ( -0.96704E+00/electron)
ion-ion energy : 0.3134448885E+03 ( 0.15672E+02/ion)
kinetic (planewave) : 0.7360725046E+02 ( 0.25382E+01/electron)
V_local (planewave) : -0.8518225598E+03 ( -0.29373E+02/electron)
V_nl (planewave) : -0.4602313257E+01 ( -0.15870E+00/electron)
V_Coul (planewave) : 0.7901590720E+03 ( 0.27247E+02/electron)
V_xc. (planewave) : -0.3641296915E+02 ( -0.12556E+01/electron)
Virial Coefficient : -0.1394954568E+01
orbital energies:
-0.2074029E+00 ( -5.644eV)
-0.2260895E+00 ( -6.152eV)
-0.2496158E+00 ( -6.792eV)
-0.2674586E+00 ( -7.278eV)
-0.2746470E+00 ( -7.474eV)
-0.3181713E+00 ( -8.658eV)
-0.3240514E+00 ( -8.818eV)
-0.3384855E+00 ( -9.211eV)
-0.3469966E+00 ( -9.442eV)
-0.3680285E+00 ( -10.015eV)
-0.3757282E+00 ( -10.224eV)
-0.3924580E+00 ( -10.679eV)
-0.3988273E+00 ( -10.853eV)
-0.4123741E+00 ( -11.221eV)
-0.4245498E+00 ( -11.553eV)
-0.4541314E+00 ( -12.358eV)
-0.4641620E+00 ( -12.631eV)
-0.4852928E+00 ( -13.206eV)
-0.5230161E+00 ( -14.232eV)
-0.5435168E+00 ( -14.790eV)
-0.5626474E+00 ( -15.311eV)
-0.5917515E+00 ( -16.103eV)
-0.6541405E+00 ( -17.800eV)
-0.7391186E+00 ( -20.113eV)
-0.8219683E+00 ( -22.367eV)
-0.8668720E+00 ( -23.589eV)
-0.9209392E+00 ( -25.060eV)
-0.9844184E+00 ( -26.788eV)
-0.9989003E+00 ( -27.182eV)
Total PSPW energy : -0.1023372654E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0347, 0.0157, -0.0333 )
spin down ( -0.0347, 0.0157, -0.0333 )
total ( -0.0347, 0.0157, -0.0333 )
ionic ( -0.0703, 0.0087, -0.0043 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -2.0668, -0.4069, 1.6791 ) au
|mu| = 2.6937 au, 6.8464 Debye
Translation force removed: ( -0.00004 0.00002 0.00001)
============= Ion Gradients =================
Ion Forces:
1 C ( 0.000032 -0.000042 0.000028 )
2 C ( 0.000018 0.000036 0.000043 )
3 C ( -0.000007 -0.000067 -0.000072 )
4 O ( -0.000013 -0.000019 -0.000024 )
5 N ( 0.000053 -0.000023 0.000035 )
6 C ( -0.000008 -0.000008 -0.000001 )
7 C ( -0.000022 0.000041 -0.000035 )
8 O ( 0.000007 0.000099 0.000071 )
9 O ( -0.000020 0.000017 -0.000070 )
10 N ( -0.000040 -0.000012 0.000012 )
11 H ( 0.000035 -0.000042 0.000097 )
12 H ( -0.000030 0.000017 0.000076 )
13 H ( -0.000041 0.000033 -0.000011 )
14 H ( -0.000012 0.000015 0.000041 )
15 H ( 0.000036 -0.000101 -0.000007 )
16 H ( 0.000030 -0.000110 -0.000041 )
17 H ( 0.000024 -0.000040 -0.000056 )
18 H ( -0.000006 -0.000009 -0.000082 )
19 H ( -0.000005 0.000003 0.000057 )
20 H ( 0.000023 -0.000047 0.000013 )
C.O.M. ( -0.000000 0.000000 0.000000 )
===============================================
|F| = 0.342635E-03
|F|/nion = 0.171318E-04
max|Fatom|= 0.121617E-03 ( 0.006eV/Angstrom)
output psi filename:/home/bylaska/SNWC/tntjob_70298/pspw-pbe-C5H10N2O3-70298.movecs
== Timing ==
cputime in seconds
prologue : 0.210280E+02
main loop : 0.161012E+02
epilogue : 0.409979E+01
total : 0.412290E+02
cputime/step: 0.619277E+00 ( 26 evalulations, 11 linesearches)
Time spent doing total step percent
total time : 0.412638E+02 0.158707E+01 100.0 %
i/o time : 0.497888E+01 0.191496E+00 12.1 %
FFTs : 0.332067E+01 0.127718E+00 8.0 %
dot products : 0.102452E+01 0.394046E-01 2.5 %
geodesic : 0.168537E+01 0.648220E-01 4.1 %
fmf_dgemm : 0.145403E+01 0.559241E-01 3.5 %
m_diagonalize : 0.891041E-02 0.342708E-03 0.0 %
exchange correlation : 0.160636E+01 0.617832E-01 3.9 %
local pseudopotentials : 0.738301E+00 0.283962E-01 1.8 %
non-local pseudopotentials : 0.255761E+01 0.983697E-01 6.2 %
structure factors : 0.601319E-01 0.231276E-02 0.1 %
phase factors : 0.138997E-03 0.534604E-05 0.0 %
masking and packing : 0.123032E+01 0.473200E-01 3.0 %
queue fft : 0.509865E+01 0.196102E+00 12.4 %
queue fft (serial) : 0.203195E+01 0.781519E-01 4.9 %
queue fft (message passing): 0.293198E+01 0.112769E+00 7.1 %
non-local psp FFM : 0.698663E+00 0.268717E-01 1.7 %
non-local psp FMF : 0.164344E+01 0.632094E-01 4.0 %
non-local psp FFM A : 0.332645E-01 0.127940E-02 0.1 %
non-local psp FFM B : 0.596469E+00 0.229411E-01 1.4 %
>>> JOB COMPLETED AT Sat Apr 8 08:13:29 2017 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 30 -102.33726536 -4.9D-07 0.00009 0.00002 0.00076 0.00276 4320.6
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 1.53296 0.00001
2 Stretch 1 6 1.53551 -0.00002
3 Stretch 1 11 1.08257 -0.00002
4 Stretch 1 12 1.08430 -0.00000
5 Stretch 2 3 1.50738 -0.00004
6 Stretch 2 13 1.08268 -0.00000
7 Stretch 2 14 1.08258 -0.00001
8 Stretch 3 4 1.23126 0.00003
9 Stretch 3 5 1.34819 -0.00003
10 Stretch 5 15 0.99473 0.00002
11 Stretch 5 16 0.99789 -0.00001
12 Stretch 6 7 1.53707 0.00001
13 Stretch 6 10 1.45219 0.00003
14 Stretch 6 17 1.08323 0.00003
15 Stretch 7 8 1.20479 0.00002
16 Stretch 7 9 1.34017 -0.00003
17 Stretch 9 18 0.98190 0.00001
18 Stretch 10 19 1.00767 -0.00000
19 Stretch 10 20 1.00419 -0.00000
20 Bend 1 2 3 112.76912 -0.00002
21 Bend 1 2 13 110.18501 0.00001
22 Bend 1 2 14 108.72462 0.00001
23 Bend 1 6 7 110.27507 -0.00009
24 Bend 1 6 10 108.30882 0.00004
25 Bend 1 6 17 108.72589 0.00002
26 Bend 2 1 6 117.09246 -0.00008
27 Bend 2 1 11 110.18234 0.00003
28 Bend 2 1 12 107.89690 0.00002
29 Bend 2 3 4 122.17408 -0.00002
30 Bend 2 3 5 116.75564 -0.00000
31 Bend 3 2 13 107.07925 -0.00001
32 Bend 3 2 14 110.75849 0.00002
33 Bend 3 5 15 121.99271 0.00000
34 Bend 3 5 16 118.92734 -0.00001
35 Bend 4 3 5 121.05980 0.00002
36 Bend 6 1 11 106.63213 0.00002
37 Bend 6 1 12 107.91174 0.00003
38 Bend 6 7 8 122.12263 0.00006
39 Bend 6 7 9 116.43331 -0.00006
40 Bend 6 10 19 108.47229 0.00001
41 Bend 6 10 20 109.90887 0.00001
42 Bend 7 6 10 112.74070 0.00006
43 Bend 7 6 17 108.60895 0.00001
44 Bend 7 9 18 110.71721 -0.00002
45 Bend 8 7 9 121.43186 -0.00001
46 Bend 10 6 17 108.08800 -0.00003
47 Bend 11 1 12 106.64896 -0.00001
48 Bend 13 2 14 107.17317 -0.00000
49 Bend 15 5 16 119.07675 0.00001
50 Bend 19 10 20 105.86623 -0.00000
51 Torsion 1 2 3 4 -73.25616 -0.00001
52 Torsion 1 2 3 5 105.57661 -0.00000
53 Torsion 1 6 7 8 96.50170 -0.00001
54 Torsion 1 6 7 9 -82.24363 0.00001
55 Torsion 1 6 10 19 -81.43505 0.00003
56 Torsion 1 6 10 20 163.25272 0.00002
57 Torsion 2 1 6 7 57.11361 -0.00004
58 Torsion 2 1 6 10 -179.08578 0.00000
59 Torsion 2 1 6 17 -61.86128 -0.00001
60 Torsion 2 3 5 15 1.19697 -0.00002
61 Torsion 2 3 5 16 -178.14627 0.00001
62 Torsion 3 2 1 6 56.23607 -0.00002
63 Torsion 3 2 1 11 -65.80815 -0.00002
64 Torsion 3 2 1 12 178.12152 -0.00003
65 Torsion 4 3 2 13 48.10544 -0.00001
66 Torsion 4 3 2 14 164.64290 -0.00001
67 Torsion 4 3 5 15 -179.95636 -0.00001
68 Torsion 4 3 5 16 0.70040 0.00001
69 Torsion 5 3 2 13 -133.06178 -0.00001
70 Torsion 5 3 2 14 -16.52432 -0.00001
71 Torsion 6 1 2 13 -63.34553 0.00000
72 Torsion 6 1 2 14 179.47532 -0.00001
73 Torsion 6 7 9 18 2.23465 -0.00001
74 Torsion 7 6 1 11 -179.01931 -0.00003
75 Torsion 7 6 1 12 -64.76414 -0.00002
76 Torsion 7 6 10 19 40.87233 -0.00003
77 Torsion 7 6 10 20 -74.43991 -0.00003
78 Torsion 8 7 6 10 -24.69344 -0.00003
79 Torsion 8 7 6 17 -144.45217 -0.00003
80 Torsion 8 7 9 18 -176.52001 0.00001
81 Torsion 9 7 6 10 156.56123 -0.00001
82 Torsion 9 7 6 17 36.80250 -0.00001
83 Torsion 10 6 1 11 -55.21870 0.00001
84 Torsion 10 6 1 12 59.03647 0.00001
85 Torsion 11 1 2 13 174.61025 0.00000
86 Torsion 11 1 2 14 57.43110 -0.00000
87 Torsion 11 1 6 17 62.00580 -0.00000
88 Torsion 12 1 2 13 58.53992 -0.00001
89 Torsion 12 1 2 14 -58.63923 -0.00002
90 Torsion 12 1 6 17 176.26097 0.00000
91 Torsion 17 6 10 19 160.93142 0.00001
92 Torsion 17 6 10 20 45.61919 -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 Apr 8 08:13:29 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/SNWC/tntjob_70298/pspw-pbe-C5H10N2O3-70298.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
3: 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
aperiodic cutoff radius : 1.000
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
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 5 O : 3 N : 2 H : 10
number of electrons: spin up= 29 ( 29 per task) down= 29 ( 29 per task) (Fourier space)
number of orbitals : spin up= 29 ( 29 per task) down= 29 ( 29 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Sat Apr 8 08:13:50 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1023371779E+03 -0.31596E-04 0.20871E-02
20 -0.1023372546E+03 -0.13160E-05 0.32565E-05
30 -0.1023372583E+03 -0.78594E-07 0.18958E-06
40 -0.1023372584E+03 -0.60105E-07 0.26073E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Apr 8 08:14:32 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 29.00000 down= 29.00000 (real space)
total energy : -0.1023372584E+03 ( -0.51169E+01/ion)
total orbital energy: -0.2907483804E+02 ( -0.10026E+01/electron)
hartree energy : 0.3950002704E+03 ( 0.13621E+02/electron)
exc-corr energy : -0.2804409238E+02 ( -0.96704E+00/electron)
ion-ion energy : 0.3133689643E+03 ( 0.15668E+02/ion)
kinetic (planewave) : 0.7360704608E+02 ( 0.25382E+01/electron)
V_local (planewave) : -0.8516673073E+03 ( -0.29368E+02/electron)
V_nl (planewave) : -0.4602139528E+01 ( -0.15869E+00/electron)
V_Coul (planewave) : 0.7900005408E+03 ( 0.27241E+02/electron)
V_xc. (planewave) : -0.3641297812E+02 ( -0.12556E+01/electron)
Virial Coefficient : -0.1395000745E+01
orbital energies:
-0.2076201E+00 ( -5.650eV)
-0.2261911E+00 ( -6.155eV)
-0.2495532E+00 ( -6.791eV)
-0.2676894E+00 ( -7.284eV)
-0.2745317E+00 ( -7.470eV)
-0.3182452E+00 ( -8.660eV)
-0.3240914E+00 ( -8.819eV)
-0.3386277E+00 ( -9.215eV)
-0.3470697E+00 ( -9.444eV)
-0.3681168E+00 ( -10.017eV)
-0.3759118E+00 ( -10.229eV)
-0.3925712E+00 ( -10.682eV)
-0.3985980E+00 ( -10.846eV)
-0.4124575E+00 ( -11.224eV)
-0.4244866E+00 ( -11.551eV)
-0.4542203E+00 ( -12.360eV)
-0.4641796E+00 ( -12.631eV)
-0.4853966E+00 ( -13.208eV)
-0.5230144E+00 ( -14.232eV)
-0.5436376E+00 ( -14.793eV)
-0.5625083E+00 ( -15.307eV)
-0.5918197E+00 ( -16.104eV)
-0.6542557E+00 ( -17.803eV)
-0.7393052E+00 ( -20.118eV)
-0.8221994E+00 ( -22.373eV)
-0.8666734E+00 ( -23.584eV)
-0.9213232E+00 ( -25.071eV)
-0.9840770E+00 ( -26.778eV)
-0.9990472E+00 ( -27.186eV)
Total PSPW energy : -0.1023372584E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0331, 0.0161, -0.0323 )
spin down ( -0.0331, 0.0161, -0.0323 )
total ( -0.0331, 0.0161, -0.0323 )
ionic ( -0.0688, 0.0092, -0.0035 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -2.0717, -0.4044, 1.6685 ) au
|mu| = 2.6906 au, 6.8385 Debye
output psi filename:/home/bylaska/SNWC/tntjob_70298/pspw-pbe-C5H10N2O3-70298.movecs
== Timing ==
cputime in seconds
prologue : 0.210283E+02
main loop : 0.426522E+02
epilogue : 0.418451E+01
total : 0.678651E+02
cputime/step: 0.584277E+00 ( 73 evalulations, 31 linesearches)
Time spent doing total step percent
total time : 0.679007E+02 0.930146E+00 100.0 %
i/o time : 0.506501E+01 0.693837E-01 7.5 %
FFTs : 0.922618E+01 0.126386E+00 13.6 %
dot products : 0.244828E+01 0.335380E-01 3.6 %
geodesic : 0.489352E+01 0.670345E-01 7.2 %
fmf_dgemm : 0.421258E+01 0.577066E-01 6.2 %
m_diagonalize : 0.241649E-01 0.331026E-03 0.0 %
exchange correlation : 0.449038E+01 0.615121E-01 6.6 %
local pseudopotentials : 0.310977E+00 0.425996E-02 0.5 %
non-local pseudopotentials : 0.677031E+01 0.927439E-01 10.0 %
structure factors : 0.155202E+00 0.212606E-02 0.2 %
phase factors : 0.162124E-03 0.222087E-05 0.0 %
masking and packing : 0.338910E+01 0.464260E-01 5.0 %
queue fft : 0.143078E+02 0.195997E+00 21.1 %
queue fft (serial) : 0.570378E+01 0.781340E-01 8.4 %
queue fft (message passing): 0.822574E+01 0.112681E+00 12.1 %
non-local psp FFM : 0.194087E+01 0.265873E-01 2.9 %
non-local psp FMF : 0.460561E+01 0.630905E-01 6.8 %
non-local psp FFM A : 0.934841E-01 0.128060E-02 0.1 %
non-local psp FFM B : 0.166942E+01 0.228688E-01 2.5 %
>>> JOB COMPLETED AT Sat Apr 8 08:14:37 2017 <<<
Line search:
step= 1.00 grad=-2.8D-06 hess= 9.7D-06 energy= -102.337258 mode=bracket
new step= 0.14 predicted energy= -102.337266
--------
Step 31
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.89476868 1.02996185 0.09207427
2 C 6.0000 -1.58556836 -0.32067952 -0.12726128
3 C 6.0000 -1.18643293 -1.35318012 0.89588743
4 O 8.0000 -0.07922675 -1.89184720 0.88636218
5 N 7.0000 -2.09541852 -1.64792178 1.84710350
6 C 6.0000 0.64018107 1.03301845 0.12891686
7 C 6.0000 1.20568863 0.44004381 -1.17140621
8 O 8.0000 1.55802569 1.13338057 -2.09148644
9 O 8.0000 1.26432770 -0.89704432 -1.24129241
10 N 7.0000 1.08823063 2.39374153 0.36636336
11 H 1.0000 -1.22792005 1.47295328 1.02197250
12 H 1.0000 -1.21058837 1.69834869 -0.70111116
13 H 1.0000 -1.32593604 -0.71978878 -1.09969520
14 H 1.0000 -2.65732353 -0.16795134 -0.12020062
15 H 1.0000 -2.99395358 -1.22169480 1.86751491
16 H 1.0000 -1.85481584 -2.30641942 2.55719598
17 H 1.0000 0.96902406 0.42077743 0.95988376
18 H 1.0000 0.88979707 -1.30402145 -0.43002857
19 H 1.0000 1.07258328 2.89227241 -0.50924221
20 H 1.0000 2.04747170 2.39081993 0.66332985
Atomic Mass
-----------
C 12.000000
O 15.994910
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 569.9784632073
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-4.3886335688 0.2020749625 -1.8106969338
****************************************************
* *
* 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 Apr 8 08:14:37 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/SNWC/tntjob_70298/pspw-pbe-C5H10N2O3-70298.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
3: 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
aperiodic cutoff radius : 1.000
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
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 5 O : 3 N : 2 H : 10
number of electrons: spin up= 29 ( 29 per task) down= 29 ( 29 per task) (Fourier space)
number of orbitals : spin up= 29 ( 29 per task) down= 29 ( 29 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Sat Apr 8 08:14:58 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1023372071E+03 -0.23095E-04 0.15350E-02
20 -0.1023372627E+03 -0.90860E-06 0.23157E-05
30 -0.1023372652E+03 -0.49821E-07 0.12292E-06
40 -0.1023372653E+03 -0.37704E-07 0.16827E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Apr 8 08:15:41 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 29.00000 down= 29.00000 (real space)
total energy : -0.1023372653E+03 ( -0.51169E+01/ion)
total orbital energy: -0.2907203820E+02 ( -0.10025E+01/electron)
hartree energy : 0.3950681534E+03 ( 0.13623E+02/electron)
exc-corr energy : -0.2804406347E+02 ( -0.96704E+00/electron)
ion-ion energy : 0.3134340292E+03 ( 0.15672E+02/ion)
kinetic (planewave) : 0.7360721503E+02 ( 0.25382E+01/electron)
V_local (planewave) : -0.8518002867E+03 ( -0.29372E+02/electron)
V_nl (planewave) : -0.4602312774E+01 ( -0.15870E+00/electron)
V_Coul (planewave) : 0.7901363069E+03 ( 0.27246E+02/electron)
V_xc. (planewave) : -0.3641296068E+02 ( -0.12556E+01/electron)
Virial Coefficient : -0.1394961801E+01
orbital energies:
-0.2074362E+00 ( -5.645eV)
-0.2261099E+00 ( -6.153eV)
-0.2496067E+00 ( -6.792eV)
-0.2674903E+00 ( -7.279eV)
-0.2746323E+00 ( -7.473eV)
-0.3181833E+00 ( -8.658eV)
-0.3240575E+00 ( -8.818eV)
-0.3385040E+00 ( -9.211eV)
-0.3470057E+00 ( -9.443eV)
-0.3680427E+00 ( -10.015eV)
-0.3757542E+00 ( -10.225eV)
-0.3924774E+00 ( -10.680eV)
-0.3987945E+00 ( -10.852eV)
-0.4123881E+00 ( -11.222eV)
-0.4245413E+00 ( -11.552eV)
-0.4541441E+00 ( -12.358eV)
-0.4641657E+00 ( -12.631eV)
-0.4853095E+00 ( -13.206eV)
-0.5230171E+00 ( -14.232eV)
-0.5435296E+00 ( -14.790eV)
-0.5626293E+00 ( -15.310eV)
-0.5917630E+00 ( -16.103eV)
-0.6541579E+00 ( -17.801eV)
-0.7391443E+00 ( -20.113eV)
-0.8220033E+00 ( -22.368eV)
-0.8668465E+00 ( -23.588eV)
-0.9209960E+00 ( -25.062eV)
-0.9843704E+00 ( -26.786eV)
-0.9989182E+00 ( -27.182eV)
Total PSPW energy : -0.1023372653E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0345, 0.0157, -0.0331 )
spin down ( -0.0345, 0.0157, -0.0331 )
total ( -0.0345, 0.0157, -0.0331 )
ionic ( -0.0701, 0.0087, -0.0042 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -2.0675, -0.4064, 1.6774 ) au
|mu| = 2.6932 au, 6.8450 Debye
Translation force removed: ( -0.00006 0.00001 -0.00000)
============= Ion Gradients =================
Ion Forces:
1 C ( 0.000001 0.000044 0.000041 )
2 C ( 0.000014 -0.000025 0.000023 )
3 C ( 0.000040 -0.000120 -0.000033 )
4 O ( -0.000094 0.000074 -0.000049 )
5 N ( 0.000187 -0.000009 -0.000046 )
6 C ( -0.000029 -0.000031 0.000038 )
7 C ( -0.000099 -0.000046 -0.000003 )
8 O ( 0.000078 0.000079 0.000017 )
9 O ( -0.000054 -0.000028 -0.000041 )
10 N ( -0.000074 0.000038 0.000048 )
11 H ( 0.000039 -0.000012 0.000104 )
12 H ( -0.000033 0.000054 0.000068 )
13 H ( -0.000032 0.000060 0.000024 )
14 H ( 0.000024 0.000016 0.000036 )
15 H ( 0.000031 -0.000082 -0.000000 )
16 H ( 0.000058 -0.000120 -0.000033 )
17 H ( 0.000071 -0.000035 -0.000081 )
18 H ( -0.000008 0.000001 -0.000089 )
19 H ( 0.000013 0.000011 0.000096 )
20 H ( 0.000054 -0.000026 0.000049 )
C.O.M. ( -0.000000 0.000000 -0.000000 )
===============================================
|F| = 0.457873E-03
|F|/nion = 0.228937E-04
max|Fatom|= 0.193085E-03 ( 0.010eV/Angstrom)
output psi filename:/home/bylaska/SNWC/tntjob_70298/pspw-pbe-C5H10N2O3-70298.movecs
== Timing ==
cputime in seconds
prologue : 0.210222E+02
main loop : 0.437220E+02
epilogue : 0.405441E+01
total : 0.687986E+02
cputime/step: 0.607250E+00 ( 72 evalulations, 31 linesearches)
Time spent doing total step percent
total time : 0.688343E+02 0.956032E+00 100.0 %
i/o time : 0.492890E+01 0.684569E-01 7.2 %
FFTs : 0.958304E+01 0.133098E+00 13.9 %
dot products : 0.267283E+01 0.371227E-01 3.9 %
geodesic : 0.488958E+01 0.679108E-01 7.1 %
fmf_dgemm : 0.419505E+01 0.582645E-01 6.1 %
m_diagonalize : 0.240152E-01 0.333544E-03 0.0 %
exchange correlation : 0.481111E+01 0.668210E-01 7.0 %
local pseudopotentials : 0.736148E+00 0.102243E-01 1.1 %
non-local pseudopotentials : 0.691616E+01 0.960578E-01 10.0 %
structure factors : 0.155613E+00 0.216129E-02 0.2 %
phase factors : 0.140904E-03 0.195701E-05 0.0 %
masking and packing : 0.338632E+01 0.470323E-01 4.9 %
queue fft : 0.144639E+02 0.200888E+00 21.0 %
queue fft (serial) : 0.562707E+01 0.781538E-01 8.2 %
queue fft (message passing): 0.846372E+01 0.117552E+00 12.3 %
non-local psp FFM : 0.200792E+01 0.278878E-01 2.9 %
non-local psp FMF : 0.455302E+01 0.632364E-01 6.6 %
non-local psp FFM A : 0.918598E-01 0.127583E-02 0.1 %
non-local psp FFM B : 0.164110E+01 0.227931E-01 2.4 %
>>> JOB COMPLETED AT Sat Apr 8 08:15:46 2017 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 31 -102.33726525 1.1D-07 0.00016 0.00004 0.00073 0.00258 4457.7
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 1.53282 0.00004
2 Stretch 1 6 1.53539 0.00004
3 Stretch 1 11 1.08256 -0.00003
4 Stretch 1 12 1.08426 -0.00003
5 Stretch 2 3 1.50738 0.00002
6 Stretch 2 13 1.08274 0.00003
7 Stretch 2 14 1.08261 0.00002
8 Stretch 3 4 1.23132 0.00015
9 Stretch 3 5 1.34831 0.00012
10 Stretch 5 15 0.99471 0.00000
11 Stretch 5 16 0.99787 -0.00003
12 Stretch 6 7 1.53696 -0.00004
13 Stretch 6 10 1.45214 -0.00004
14 Stretch 6 17 1.08327 0.00004
15 Stretch 7 8 1.20474 -0.00003
16 Stretch 7 9 1.34020 -0.00007
17 Stretch 9 18 0.98186 0.00001
18 Stretch 10 19 1.00770 0.00002
19 Stretch 10 20 1.00416 -0.00003
20 Bend 1 2 3 112.77388 0.00007
21 Bend 1 2 13 110.19690 -0.00001
22 Bend 1 2 14 108.71822 -0.00002
23 Bend 1 6 7 110.28941 -0.00002
24 Bend 1 6 10 108.31524 0.00003
25 Bend 1 6 17 108.70874 -0.00000
26 Bend 2 1 6 117.11184 0.00016
27 Bend 2 1 11 110.16916 -0.00006
28 Bend 2 1 12 107.89231 -0.00003
29 Bend 2 3 4 122.17429 0.00005
30 Bend 2 3 5 116.74874 -0.00008
31 Bend 3 2 13 107.07546 -0.00000
32 Bend 3 2 14 110.75284 -0.00005
33 Bend 3 5 15 121.99130 -0.00000
34 Bend 3 5 16 118.92961 0.00000
35 Bend 4 3 5 121.06678 0.00003
36 Bend 6 1 11 106.63225 -0.00002
37 Bend 6 1 12 107.90972 -0.00008
38 Bend 6 7 8 122.12037 -0.00001
39 Bend 6 7 9 116.43169 0.00001
40 Bend 6 10 19 108.46384 -0.00001
41 Bend 6 10 20 109.89964 -0.00000
42 Bend 7 6 10 112.72673 -0.00005
43 Bend 7 6 17 108.61694 0.00005
44 Bend 7 9 18 110.71735 -0.00002
45 Bend 8 7 9 121.43629 0.00000
46 Bend 10 6 17 108.08964 -0.00001
47 Bend 11 1 12 106.64790 0.00002
48 Bend 13 2 14 107.17240 0.00001
49 Bend 15 5 16 119.07579 -0.00000
50 Bend 19 10 20 105.85723 0.00000
51 Torsion 1 2 3 4 -73.26014 -0.00003
52 Torsion 1 2 3 5 105.58938 -0.00002
53 Torsion 1 6 7 8 96.56485 -0.00004
54 Torsion 1 6 7 9 -82.20948 -0.00002
55 Torsion 1 6 10 19 -81.38332 0.00002
56 Torsion 1 6 10 20 163.32489 0.00002
57 Torsion 2 1 6 7 57.12164 0.00004
58 Torsion 2 1 6 10 -179.08163 -0.00001
59 Torsion 2 1 6 17 -61.86102 -0.00000
60 Torsion 2 3 5 15 1.18739 -0.00002
61 Torsion 2 3 5 16 -178.14547 0.00000
62 Torsion 3 2 1 6 56.24377 0.00006
63 Torsion 3 2 1 11 -65.80424 0.00002
64 Torsion 3 2 1 12 178.13640 0.00004
65 Torsion 4 3 2 13 48.11664 0.00000
66 Torsion 4 3 2 14 164.64798 -0.00001
67 Torsion 4 3 5 15 -179.94947 -0.00001
68 Torsion 4 3 5 16 0.71766 0.00001
69 Torsion 5 3 2 13 -133.03384 0.00001
70 Torsion 5 3 2 14 -16.50250 -0.00000
71 Torsion 6 1 2 13 -63.34438 0.00002
72 Torsion 6 1 2 14 179.47439 0.00003
73 Torsion 6 7 9 18 2.21224 -0.00001
74 Torsion 7 6 1 11 -179.01502 0.00005
75 Torsion 7 6 1 12 -64.76195 0.00003
76 Torsion 7 6 10 19 40.93758 -0.00002
77 Torsion 7 6 10 20 -74.35421 -0.00002
78 Torsion 8 7 6 10 -24.63917 -0.00004
79 Torsion 8 7 6 17 -144.39658 -0.00003
80 Torsion 8 7 9 18 -176.57113 0.00001
81 Torsion 9 7 6 10 156.58650 -0.00002
82 Torsion 9 7 6 17 36.82909 -0.00001
83 Torsion 10 6 1 11 -55.21828 -0.00000
84 Torsion 10 6 1 12 59.03478 -0.00002
85 Torsion 11 1 2 13 174.60761 -0.00002
86 Torsion 11 1 2 14 57.42638 -0.00001
87 Torsion 11 1 6 17 62.00233 0.00001
88 Torsion 12 1 2 13 58.54825 0.00001
89 Torsion 12 1 2 14 -58.63298 0.00001
90 Torsion 12 1 6 17 176.25539 -0.00001
91 Torsion 17 6 10 19 160.99909 0.00001
92 Torsion 17 6 10 20 45.70730 0.00001
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 Apr 8 08:15:46 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/SNWC/tntjob_70298/pspw-pbe-C5H10N2O3-70298.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
3: 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
aperiodic cutoff radius : 1.000
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
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 5 O : 3 N : 2 H : 10
number of electrons: spin up= 29 ( 29 per task) down= 29 ( 29 per task) (Fourier space)
number of orbitals : spin up= 29 ( 29 per task) down= 29 ( 29 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Sat Apr 8 08:16:07 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1023372652E+03 -0.89061E-07 0.63028E-05
20 -0.1023372653E+03 -0.66314E-07 0.61000E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Apr 8 08:16:23 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 29.00000 down= 29.00000 (real space)
total energy : -0.1023372653E+03 ( -0.51169E+01/ion)
total orbital energy: -0.2907213306E+02 ( -0.10025E+01/electron)
hartree energy : 0.3950707017E+03 ( 0.13623E+02/electron)
exc-corr energy : -0.2804411638E+02 ( -0.96704E+00/electron)
ion-ion energy : 0.3134366552E+03 ( 0.15672E+02/ion)
kinetic (planewave) : 0.7360739389E+02 ( 0.25382E+01/electron)
V_local (planewave) : -0.8518055913E+03 ( -0.29373E+02/electron)
V_nl (planewave) : -0.4602308338E+01 ( -0.15870E+00/electron)
V_Coul (planewave) : 0.7901414035E+03 ( 0.27246E+02/electron)
V_xc. (planewave) : -0.3641303072E+02 ( -0.12556E+01/electron)
Virial Coefficient : -0.1394962130E+01
orbital energies:
-0.2074412E+00 ( -5.645eV)
-0.2261033E+00 ( -6.153eV)
-0.2496089E+00 ( -6.792eV)
-0.2674917E+00 ( -7.279eV)
-0.2746333E+00 ( -7.473eV)
-0.3181824E+00 ( -8.658eV)
-0.3240538E+00 ( -8.818eV)
-0.3385069E+00 ( -9.211eV)
-0.3470131E+00 ( -9.443eV)
-0.3680428E+00 ( -10.015eV)
-0.3757581E+00 ( -10.225eV)
-0.3924754E+00 ( -10.680eV)
-0.3987949E+00 ( -10.852eV)
-0.4123905E+00 ( -11.222eV)
-0.4245388E+00 ( -11.552eV)
-0.4541480E+00 ( -12.358eV)
-0.4641741E+00 ( -12.631eV)
-0.4853050E+00 ( -13.206eV)
-0.5230203E+00 ( -14.232eV)
-0.5435295E+00 ( -14.790eV)
-0.5626332E+00 ( -15.310eV)
-0.5917668E+00 ( -16.103eV)
-0.6541621E+00 ( -17.801eV)
-0.7391640E+00 ( -20.114eV)
-0.8219981E+00 ( -22.368eV)
-0.8668441E+00 ( -23.588eV)
-0.9210013E+00 ( -25.062eV)
-0.9843703E+00 ( -26.786eV)
-0.9989146E+00 ( -27.182eV)
Total PSPW energy : -0.1023372653E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0344, 0.0157, -0.0331 )
spin down ( -0.0344, 0.0157, -0.0331 )
total ( -0.0344, 0.0157, -0.0331 )
ionic ( -0.0700, 0.0087, -0.0042 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -2.0680, -0.4065, 1.6770 ) au
|mu| = 2.6934 au, 6.8456 Debye
output psi filename:/home/bylaska/SNWC/tntjob_70298/pspw-pbe-C5H10N2O3-70298.movecs
== Timing ==
cputime in seconds
prologue : 0.210352E+02
main loop : 0.160335E+02
epilogue : 0.351915E+01
total : 0.405879E+02
cputime/step: 0.593833E+00 ( 27 evalulations, 11 linesearches)
Time spent doing total step percent
total time : 0.406229E+02 0.150455E+01 100.0 %
i/o time : 0.440772E+01 0.163249E+00 10.9 %
FFTs : 0.343613E+01 0.127264E+00 8.5 %
dot products : 0.891720E+00 0.330267E-01 2.2 %
geodesic : 0.172479E+01 0.638810E-01 4.2 %
fmf_dgemm : 0.150193E+01 0.556272E-01 3.7 %
m_diagonalize : 0.879621E-02 0.325786E-03 0.0 %
exchange correlation : 0.166381E+01 0.616227E-01 4.1 %
local pseudopotentials : 0.310849E+00 0.115129E-01 0.8 %
non-local pseudopotentials : 0.249942E+01 0.925710E-01 6.2 %
structure factors : 0.563038E-01 0.208532E-02 0.1 %
phase factors : 0.133037E-03 0.492728E-05 0.0 %
masking and packing : 0.128568E+01 0.476178E-01 3.2 %
queue fft : 0.531174E+01 0.196731E+00 13.1 %
queue fft (serial) : 0.212540E+01 0.787185E-01 5.2 %
queue fft (message passing): 0.304812E+01 0.112893E+00 7.5 %
non-local psp FFM : 0.719063E+00 0.266320E-01 1.8 %
non-local psp FMF : 0.170295E+01 0.630723E-01 4.2 %
non-local psp FFM A : 0.347508E-01 0.128707E-02 0.1 %
non-local psp FFM B : 0.615369E+00 0.227914E-01 1.5 %
>>> JOB COMPLETED AT Sat Apr 8 08:16:27 2017 <<<
Line search:
step= 0.50 grad=-3.6D-07 hess= 6.4D-07 energy= -102.337265 mode=accept
new step= 0.50 predicted energy= -102.337265
--------
Step 32
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.89479751 1.02996750 0.09200615
2 C 6.0000 -1.58558663 -0.32060427 -0.12727527
3 C 6.0000 -1.18641472 -1.35309055 0.89587329
4 O 8.0000 -0.07921886 -1.89178766 0.88626188
5 N 7.0000 -2.09530061 -1.64788086 1.84719663
6 C 6.0000 0.64007525 1.03298547 0.12884814
7 C 6.0000 1.20574646 0.44000158 -1.17136969
8 O 8.0000 1.55862345 1.13339421 -2.09118228
9 O 8.0000 1.26425600 -0.89711064 -1.24133728
10 N 7.0000 1.08812546 2.39369978 0.36641965
11 H 1.0000 -1.22793777 1.47294514 1.02191595
12 H 1.0000 -1.21062565 1.69837693 -0.70114996
13 H 1.0000 -1.32599452 -0.71978575 -1.09971591
14 H 1.0000 -2.65733651 -0.16783935 -0.12020062
15 H 1.0000 -2.99388112 -1.22177504 1.86762001
16 H 1.0000 -1.85460684 -2.30637338 2.55726059
17 H 1.0000 0.96886197 0.42070127 0.95984045
18 H 1.0000 0.88957778 -1.30412001 -0.43015934
19 H 1.0000 1.07238145 2.89231626 -0.50913641
20 H 1.0000 2.04743009 2.39074860 0.66316453
Atomic Mass
-----------
C 12.000000
O 15.994910
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 569.9833400725
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-4.3821523728 0.2030563787 -1.8081134395
****************************************************
* *
* 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 Apr 8 08:16:27 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/SNWC/tntjob_70298/pspw-pbe-C5H10N2O3-70298.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
3: 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
aperiodic cutoff radius : 1.000
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
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 5 O : 3 N : 2 H : 10
number of electrons: spin up= 29 ( 29 per task) down= 29 ( 29 per task) (Fourier space)
number of orbitals : spin up= 29 ( 29 per task) down= 29 ( 29 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Sat Apr 8 08:16:48 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1023372653E+03 -0.26946E-07 0.23464E-10
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Apr 8 08:16:51 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 29.00000 down= 29.00000 (real space)
total energy : -0.1023372653E+03 ( -0.51169E+01/ion)
total orbital energy: -0.2907213475E+02 ( -0.10025E+01/electron)
hartree energy : 0.3950707001E+03 ( 0.13623E+02/electron)
exc-corr energy : -0.2804411641E+02 ( -0.96704E+00/electron)
ion-ion energy : 0.3134366552E+03 ( 0.15672E+02/ion)
kinetic (planewave) : 0.7360739384E+02 ( 0.25382E+01/electron)
V_local (planewave) : -0.8518055888E+03 ( -0.29373E+02/electron)
V_nl (planewave) : -0.4602309148E+01 ( -0.15870E+00/electron)
V_Coul (planewave) : 0.7901414002E+03 ( 0.27246E+02/electron)
V_xc. (planewave) : -0.3641303078E+02 ( -0.12556E+01/electron)
Virial Coefficient : -0.1394962153E+01
orbital energies:
-0.2074414E+00 ( -5.645eV)
-0.2261033E+00 ( -6.153eV)
-0.2496089E+00 ( -6.792eV)
-0.2674916E+00 ( -7.279eV)
-0.2746333E+00 ( -7.473eV)
-0.3181825E+00 ( -8.658eV)
-0.3240539E+00 ( -8.818eV)
-0.3385069E+00 ( -9.211eV)
-0.3470131E+00 ( -9.443eV)
-0.3680428E+00 ( -10.015eV)
-0.3757580E+00 ( -10.225eV)
-0.3924754E+00 ( -10.680eV)
-0.3987949E+00 ( -10.852eV)
-0.4123906E+00 ( -11.222eV)
-0.4245388E+00 ( -11.552eV)
-0.4541481E+00 ( -12.358eV)
-0.4641741E+00 ( -12.631eV)
-0.4853051E+00 ( -13.206eV)
-0.5230202E+00 ( -14.232eV)
-0.5435295E+00 ( -14.790eV)
-0.5626332E+00 ( -15.310eV)
-0.5917668E+00 ( -16.103eV)
-0.6541622E+00 ( -17.801eV)
-0.7391640E+00 ( -20.114eV)
-0.8219984E+00 ( -22.368eV)
-0.8668440E+00 ( -23.588eV)
-0.9210012E+00 ( -25.062eV)
-0.9843704E+00 ( -26.786eV)
-0.9989146E+00 ( -27.182eV)
Total PSPW energy : -0.1023372653E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0344, 0.0157, -0.0331 )
spin down ( -0.0344, 0.0157, -0.0331 )
total ( -0.0344, 0.0157, -0.0331 )
ionic ( -0.0700, 0.0087, -0.0042 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -2.0680, -0.4065, 1.6770 ) au
|mu| = 2.6934 au, 6.8456 Debye
Translation force removed: ( -0.00005 0.00001 0.00001)
============= Ion Gradients =================
Ion Forces:
1 C ( 0.000005 0.000045 0.000067 )
2 C ( 0.000033 -0.000073 0.000010 )
3 C ( 0.000046 -0.000167 -0.000013 )
4 O ( -0.000088 0.000071 -0.000008 )
5 N ( 0.000164 0.000014 -0.000086 )
6 C ( 0.000058 -0.000030 0.000112 )
7 C ( 0.000007 -0.000049 0.000053 )
8 O ( -0.000146 0.000070 -0.000094 )
9 O ( -0.000000 0.000022 -0.000012 )
10 N ( -0.000055 0.000056 0.000001 )
11 H ( 0.000041 -0.000017 0.000098 )
12 H ( -0.000033 0.000029 0.000084 )
13 H ( -0.000033 0.000064 0.000032 )
14 H ( 0.000034 0.000003 0.000027 )
15 H ( -0.000000 -0.000064 -0.000017 )
16 H ( 0.000038 -0.000118 -0.000047 )
17 H ( 0.000079 -0.000022 -0.000089 )
18 H ( 0.000006 0.000004 -0.000081 )
19 H ( 0.000018 0.000006 0.000075 )
20 H ( 0.000072 -0.000029 0.000057 )
C.O.M. ( -0.000000 0.000000 0.000000 )
===============================================
|F| = 0.491495E-03
|F|/nion = 0.245747E-04
max|Fatom|= 0.187335E-03 ( 0.010eV/Angstrom)
output psi filename:/home/bylaska/SNWC/tntjob_70298/pspw-pbe-C5H10N2O3-70298.movecs
== Timing ==
cputime in seconds
prologue : 0.210282E+02
main loop : 0.379866E+01
epilogue : 0.333782E+01
total : 0.281647E+02
cputime/step: 0.759732E+00 ( 5 evalulations, 1 linesearches)
Time spent doing total step percent
total time : 0.281991E+02 0.563983E+01 100.0 %
i/o time : 0.421907E+01 0.843814E+00 15.0 %
FFTs : 0.673125E+00 0.134625E+00 2.4 %
dot products : 0.300024E+00 0.600049E-01 1.1 %
geodesic : 0.151320E+00 0.302640E-01 0.5 %
fmf_dgemm : 0.144463E+00 0.288926E-01 0.5 %
m_diagonalize : 0.155616E-02 0.311232E-03 0.0 %
exchange correlation : 0.306522E+00 0.613045E-01 1.1 %
local pseudopotentials : 0.739108E+00 0.147822E+00 2.6 %
non-local pseudopotentials : 0.601741E+00 0.120348E+00 2.1 %
structure factors : 0.161861E-01 0.323723E-02 0.1 %
phase factors : 0.134706E-03 0.269413E-04 0.0 %
masking and packing : 0.272771E+00 0.545542E-01 1.0 %
queue fft : 0.985914E+00 0.197183E+00 3.5 %
queue fft (serial) : 0.393233E+00 0.786465E-01 1.4 %
queue fft (message passing): 0.566557E+00 0.113311E+00 2.0 %
non-local psp FFM : 0.135014E+00 0.270028E-01 0.5 %
non-local psp FMF : 0.315454E+00 0.630908E-01 1.1 %
non-local psp FFM A : 0.639646E-02 0.127929E-02 0.0 %
non-local psp FFM B : 0.114228E+00 0.228457E-01 0.4 %
>>> JOB COMPLETED AT Sat Apr 8 08:16:55 2017 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 32 -102.33726530 -4.8D-08 0.00015 0.00004 0.00023 0.00113 4526.8
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 1.53275 -0.00005
2 Stretch 1 6 1.53532 -0.00003
3 Stretch 1 11 1.08256 -0.00003
4 Stretch 1 12 1.08426 -0.00001
5 Stretch 2 3 1.50738 0.00006
6 Stretch 2 13 1.08276 0.00004
7 Stretch 2 14 1.08261 0.00003
8 Stretch 3 4 1.23133 0.00015
9 Stretch 3 5 1.34833 0.00013
10 Stretch 5 15 0.99470 -0.00004
11 Stretch 5 16 0.99787 -0.00001
12 Stretch 6 7 1.53694 -0.00001
13 Stretch 6 10 1.45215 -0.00006
14 Stretch 6 17 1.08330 0.00005
15 Stretch 7 8 1.20473 -0.00004
16 Stretch 7 9 1.34022 -0.00002
17 Stretch 9 18 0.98186 0.00002
18 Stretch 10 19 1.00770 0.00001
19 Stretch 10 20 1.00416 -0.00006
20 Bend 1 2 3 112.77352 -0.00009
21 Bend 1 2 13 110.19927 0.00005
22 Bend 1 2 14 108.71709 0.00001
23 Bend 1 6 7 110.29691 0.00009
24 Bend 1 6 10 108.31382 0.00001
25 Bend 1 6 17 108.70605 -0.00007
26 Bend 2 1 6 117.11133 0.00001
27 Bend 2 1 11 110.16699 -0.00003
28 Bend 2 1 12 107.89440 0.00002
29 Bend 2 3 4 122.17312 -0.00005
30 Bend 2 3 5 116.75346 0.00007
31 Bend 3 2 13 107.07305 -0.00000
32 Bend 3 2 14 110.75504 0.00005
33 Bend 3 5 15 121.99018 0.00002
34 Bend 3 5 16 118.93023 -0.00002
35 Bend 4 3 5 121.06327 -0.00002
36 Bend 6 1 11 106.63218 -0.00001
37 Bend 6 1 12 107.91120 0.00001
38 Bend 6 7 8 122.11696 -0.00001
39 Bend 6 7 9 116.43358 0.00001
40 Bend 6 10 19 108.46247 -0.00001
41 Bend 6 10 20 109.89845 0.00000
42 Bend 7 6 10 112.72890 -0.00007
43 Bend 7 6 17 108.61287 0.00002
44 Bend 7 9 18 110.71854 -0.00001
45 Bend 8 7 9 121.43816 0.00000
46 Bend 10 6 17 108.08780 0.00001
47 Bend 11 1 12 106.64704 0.00000
48 Bend 13 2 14 107.17176 -0.00001
49 Bend 15 5 16 119.07637 -0.00000
50 Bend 19 10 20 105.85140 0.00000
51 Torsion 1 2 3 4 -73.26273 -0.00003
52 Torsion 1 2 3 5 105.58892 -0.00004
53 Torsion 1 6 7 8 96.59353 0.00006
54 Torsion 1 6 7 9 -82.19941 0.00003
55 Torsion 1 6 10 19 -81.37748 -0.00004
56 Torsion 1 6 10 20 163.33909 -0.00004
57 Torsion 2 1 6 7 57.12206 0.00007
58 Torsion 2 1 6 10 -179.07460 0.00005
59 Torsion 2 1 6 17 -61.85843 0.00003
60 Torsion 2 3 5 15 1.19610 -0.00002
61 Torsion 2 3 5 16 -178.14522 0.00002
62 Torsion 3 2 1 6 56.24099 -0.00005
63 Torsion 3 2 1 11 -65.80473 -0.00002
64 Torsion 3 2 1 12 178.13692 -0.00002
65 Torsion 4 3 2 13 48.11515 -0.00002
66 Torsion 4 3 2 14 164.64551 -0.00001
67 Torsion 4 3 5 15 -179.93863 -0.00002
68 Torsion 4 3 5 16 0.72005 0.00002
69 Torsion 5 3 2 13 -133.03320 -0.00003
70 Torsion 5 3 2 14 -16.50284 -0.00001
71 Torsion 6 1 2 13 -63.34549 -0.00002
72 Torsion 6 1 2 14 179.47336 -0.00005
73 Torsion 6 7 9 18 2.20923 0.00001
74 Torsion 7 6 1 11 -179.01788 0.00002
75 Torsion 7 6 1 12 -64.76514 0.00002
76 Torsion 7 6 10 19 40.95336 0.00003
77 Torsion 7 6 10 20 -74.33007 0.00003
78 Torsion 8 7 6 10 -24.61552 0.00003
79 Torsion 8 7 6 17 -144.36925 0.00004
80 Torsion 8 7 9 18 -176.59254 -0.00001
81 Torsion 9 7 6 10 156.59154 0.00000
82 Torsion 9 7 6 17 36.83781 0.00002
83 Torsion 10 6 1 11 -55.21454 0.00000
84 Torsion 10 6 1 12 59.03820 0.00000
85 Torsion 11 1 2 13 174.60878 0.00001
86 Torsion 11 1 2 14 57.42764 -0.00001
87 Torsion 11 1 6 17 62.00163 -0.00001
88 Torsion 12 1 2 13 58.55043 0.00001
89 Torsion 12 1 2 14 -58.63071 -0.00001
90 Torsion 12 1 6 17 176.25437 -0.00001
91 Torsion 17 6 10 19 161.00990 0.00002
92 Torsion 17 6 10 20 45.72647 0.00002
----------------------
Optimization converged
----------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 32 -102.33726530 -4.8D-08 0.00015 0.00004 0.00023 0.00113 4526.8
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 1.53275 -0.00005
2 Stretch 1 6 1.53532 -0.00003
3 Stretch 1 11 1.08256 -0.00003
4 Stretch 1 12 1.08426 -0.00001
5 Stretch 2 3 1.50738 0.00006
6 Stretch 2 13 1.08276 0.00004
7 Stretch 2 14 1.08261 0.00003
8 Stretch 3 4 1.23133 0.00015
9 Stretch 3 5 1.34833 0.00013
10 Stretch 5 15 0.99470 -0.00004
11 Stretch 5 16 0.99787 -0.00001
12 Stretch 6 7 1.53694 -0.00001
13 Stretch 6 10 1.45215 -0.00006
14 Stretch 6 17 1.08330 0.00005
15 Stretch 7 8 1.20473 -0.00004
16 Stretch 7 9 1.34022 -0.00002
17 Stretch 9 18 0.98186 0.00002
18 Stretch 10 19 1.00770 0.00001
19 Stretch 10 20 1.00416 -0.00006
20 Bend 1 2 3 112.77352 -0.00009
21 Bend 1 2 13 110.19927 0.00005
22 Bend 1 2 14 108.71709 0.00001
23 Bend 1 6 7 110.29691 0.00009
24 Bend 1 6 10 108.31382 0.00001
25 Bend 1 6 17 108.70605 -0.00007
26 Bend 2 1 6 117.11133 0.00001
27 Bend 2 1 11 110.16699 -0.00003
28 Bend 2 1 12 107.89440 0.00002
29 Bend 2 3 4 122.17312 -0.00005
30 Bend 2 3 5 116.75346 0.00007
31 Bend 3 2 13 107.07305 -0.00000
32 Bend 3 2 14 110.75504 0.00005
33 Bend 3 5 15 121.99018 0.00002
34 Bend 3 5 16 118.93023 -0.00002
35 Bend 4 3 5 121.06327 -0.00002
36 Bend 6 1 11 106.63218 -0.00001
37 Bend 6 1 12 107.91120 0.00001
38 Bend 6 7 8 122.11696 -0.00001
39 Bend 6 7 9 116.43358 0.00001
40 Bend 6 10 19 108.46247 -0.00001
41 Bend 6 10 20 109.89845 0.00000
42 Bend 7 6 10 112.72890 -0.00007
43 Bend 7 6 17 108.61287 0.00002
44 Bend 7 9 18 110.71854 -0.00001
45 Bend 8 7 9 121.43816 0.00000
46 Bend 10 6 17 108.08780 0.00001
47 Bend 11 1 12 106.64704 0.00000
48 Bend 13 2 14 107.17176 -0.00001
49 Bend 15 5 16 119.07637 -0.00000
50 Bend 19 10 20 105.85140 0.00000
51 Torsion 1 2 3 4 -73.26273 -0.00003
52 Torsion 1 2 3 5 105.58892 -0.00004
53 Torsion 1 6 7 8 96.59353 0.00006
54 Torsion 1 6 7 9 -82.19941 0.00003
55 Torsion 1 6 10 19 -81.37748 -0.00004
56 Torsion 1 6 10 20 163.33909 -0.00004
57 Torsion 2 1 6 7 57.12206 0.00007
58 Torsion 2 1 6 10 -179.07460 0.00005
59 Torsion 2 1 6 17 -61.85843 0.00003
60 Torsion 2 3 5 15 1.19610 -0.00002
61 Torsion 2 3 5 16 -178.14522 0.00002
62 Torsion 3 2 1 6 56.24099 -0.00005
63 Torsion 3 2 1 11 -65.80473 -0.00002
64 Torsion 3 2 1 12 178.13692 -0.00002
65 Torsion 4 3 2 13 48.11515 -0.00002
66 Torsion 4 3 2 14 164.64551 -0.00001
67 Torsion 4 3 5 15 -179.93863 -0.00002
68 Torsion 4 3 5 16 0.72005 0.00002
69 Torsion 5 3 2 13 -133.03320 -0.00003
70 Torsion 5 3 2 14 -16.50284 -0.00001
71 Torsion 6 1 2 13 -63.34549 -0.00002
72 Torsion 6 1 2 14 179.47336 -0.00005
73 Torsion 6 7 9 18 2.20923 0.00001
74 Torsion 7 6 1 11 -179.01788 0.00002
75 Torsion 7 6 1 12 -64.76514 0.00002
76 Torsion 7 6 10 19 40.95336 0.00003
77 Torsion 7 6 10 20 -74.33007 0.00003
78 Torsion 8 7 6 10 -24.61552 0.00003
79 Torsion 8 7 6 17 -144.36925 0.00004
80 Torsion 8 7 9 18 -176.59254 -0.00001
81 Torsion 9 7 6 10 156.59154 0.00000
82 Torsion 9 7 6 17 36.83781 0.00002
83 Torsion 10 6 1 11 -55.21454 0.00000
84 Torsion 10 6 1 12 59.03820 0.00000
85 Torsion 11 1 2 13 174.60878 0.00001
86 Torsion 11 1 2 14 57.42764 -0.00001
87 Torsion 11 1 6 17 62.00163 -0.00001
88 Torsion 12 1 2 13 58.55043 0.00001
89 Torsion 12 1 2 14 -58.63071 -0.00001
90 Torsion 12 1 6 17 176.25437 -0.00001
91 Torsion 17 6 10 19 161.00990 0.00002
92 Torsion 17 6 10 20 45.72647 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 -0.89479751 1.02996750 0.09200615
2 C 6.0000 -1.58558663 -0.32060427 -0.12727527
3 C 6.0000 -1.18641472 -1.35309055 0.89587329
4 O 8.0000 -0.07921886 -1.89178766 0.88626188
5 N 7.0000 -2.09530061 -1.64788086 1.84719663
6 C 6.0000 0.64007525 1.03298547 0.12884814
7 C 6.0000 1.20574646 0.44000158 -1.17136969
8 O 8.0000 1.55862345 1.13339421 -2.09118228
9 O 8.0000 1.26425600 -0.89711064 -1.24133728
10 N 7.0000 1.08812546 2.39369978 0.36641965
11 H 1.0000 -1.22793777 1.47294514 1.02191595
12 H 1.0000 -1.21062565 1.69837693 -0.70114996
13 H 1.0000 -1.32599452 -0.71978575 -1.09971591
14 H 1.0000 -2.65733651 -0.16783935 -0.12020062
15 H 1.0000 -2.99388112 -1.22177504 1.86762001
16 H 1.0000 -1.85460684 -2.30637338 2.55726059
17 H 1.0000 0.96886197 0.42070127 0.95984045
18 H 1.0000 0.88957778 -1.30412001 -0.43015934
19 H 1.0000 1.07238145 2.89231626 -0.50913641
20 H 1.0000 2.04743009 2.39074860 0.66316453
Atomic Mass
-----------
C 12.000000
O 15.994910
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 569.9833400725
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-4.3821523728 0.2030563787 -1.8081134395
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 1.53275 0.00561
2 Stretch 1 6 1.53532 -0.00560
3 Stretch 1 11 1.08256 -0.01619
4 Stretch 1 12 1.08426 -0.01349
5 Stretch 2 3 1.50738 0.00027
6 Stretch 2 13 1.08276 -0.01195
7 Stretch 2 14 1.08261 -0.01203
8 Stretch 3 4 1.23133 0.00762
9 Stretch 3 5 1.34833 -0.01431
10 Stretch 5 15 0.99470 -0.01575
11 Stretch 5 16 0.99787 -0.01438
12 Stretch 6 7 1.53694 -0.00707
13 Stretch 6 10 1.45215 -0.03877
14 Stretch 6 17 1.08330 -0.01159
15 Stretch 7 8 1.20473 -0.03165
16 Stretch 7 9 1.34022 -0.00771
17 Stretch 9 18 0.98186 -0.00665
18 Stretch 10 19 1.00770 -0.01729
19 Stretch 10 20 1.00416 -0.02125
20 Bend 1 2 3 112.77352 0.33254
21 Bend 1 2 13 110.19927 -1.16247
22 Bend 1 2 14 108.71709 -1.18914
23 Bend 1 6 7 110.29691 -3.73697
24 Bend 1 6 10 108.31382 1.81085
25 Bend 1 6 17 108.70605 -3.27842
26 Bend 2 1 6 117.11133 0.30830
27 Bend 2 1 11 110.16699 2.15618
28 Bend 2 1 12 107.89440 0.72063
29 Bend 2 3 4 122.17312 1.52466
30 Bend 2 3 5 116.75346 0.69269
31 Bend 3 2 13 107.07305 -0.96104
32 Bend 3 2 14 110.75504 1.55856
33 Bend 3 5 15 121.99018 -1.28026
34 Bend 3 5 16 118.93023 0.19828
35 Bend 4 3 5 121.06327 -2.15771
36 Bend 6 1 11 106.63218 -1.89956
37 Bend 6 1 12 107.91120 -1.32365
38 Bend 6 7 8 122.11696 -1.36115
39 Bend 6 7 9 116.43358 1.60647
40 Bend 6 10 19 108.46247 0.52034
41 Bend 6 10 20 109.89845 2.22345
42 Bend 7 6 10 112.72890 3.69815
43 Bend 7 6 17 108.61287 0.37551
44 Bend 7 9 18 110.71854 -4.97167
45 Bend 8 7 9 121.43816 -0.22208
46 Bend 10 6 17 108.08780 1.31947
47 Bend 11 1 12 106.64704 0.01167
48 Bend 13 2 14 107.17176 1.52280
49 Bend 15 5 16 119.07637 1.25385
50 Bend 19 10 20 105.85140 3.38671
51 Torsion 1 2 3 4 -73.26273 13.84229
52 Torsion 1 2 3 5 105.58892 15.63605
53 Torsion 1 6 7 8 96.59353 -16.00272
54 Torsion 1 6 7 9 -82.19941 -12.68600
55 Torsion 1 6 10 19 -81.37748 -18.50422
56 Torsion 1 6 10 20 163.33909 -23.83188
57 Torsion 2 1 6 7 57.12206 -5.77973
58 Torsion 2 1 6 10 -179.07460 -2.27362
59 Torsion 2 1 6 17 -61.85843 -1.42328
60 Torsion 2 3 5 15 1.19610 -2.67071
61 Torsion 2 3 5 16 -178.14522 2.90708
62 Torsion 3 2 1 6 56.24099 -0.76032
63 Torsion 3 2 1 11 -65.80473 -0.21147
64 Torsion 3 2 1 12 178.13692 -1.71522
65 Torsion 4 3 2 13 48.11515 11.92681
66 Torsion 4 3 2 14 164.64551 14.01735
67 Torsion 4 3 5 15 -179.93863 -0.77974
68 Torsion 4 3 5 16 0.72005 4.79805
69 Torsion 5 3 2 13 -133.03320 13.72057
70 Torsion 5 3 2 14 -16.50284 15.81111
71 Torsion 6 1 2 13 -63.34549 1.06555
72 Torsion 6 1 2 14 179.47336 0.60758
73 Torsion 6 7 9 18 2.20923 10.18565
74 Torsion 7 6 1 11 -179.01788 -4.24386
75 Torsion 7 6 1 12 -64.76514 -5.88778
76 Torsion 7 6 10 19 40.95336 -19.64517
77 Torsion 7 6 10 20 -74.33007 -24.97283
78 Torsion 8 7 6 10 -24.61552 -18.34144
79 Torsion 8 7 6 17 -144.36925 -22.31118
80 Torsion 8 7 9 18 -176.59254 13.45120
81 Torsion 9 7 6 10 156.59154 -15.02472
82 Torsion 9 7 6 17 36.83781 -18.99447
83 Torsion 10 6 1 11 -55.21454 -0.73774
84 Torsion 10 6 1 12 59.03820 -2.38166
85 Torsion 11 1 2 13 174.60878 1.61440
86 Torsion 11 1 2 14 57.42764 1.15643
87 Torsion 11 1 6 17 62.00163 0.11260
88 Torsion 12 1 2 13 58.55043 0.11064
89 Torsion 12 1 2 14 -58.63071 -0.34732
90 Torsion 12 1 6 17 176.25437 -1.53133
91 Torsion 17 6 10 19 161.00990 -16.31189
92 Torsion 17 6 10 20 45.72647 -21.63955
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.89647 | 1.53275
3 C | 2 C | 2.84854 | 1.50738
4 O | 3 C | 2.32687 | 1.23133
5 N | 3 C | 2.54797 | 1.34833
6 C | 1 C | 2.90133 | 1.53532
7 C | 6 C | 2.90439 | 1.53694
8 O | 7 C | 2.27661 | 1.20473
9 O | 7 C | 2.53265 | 1.34022
10 N | 6 C | 2.74416 | 1.45215
11 H | 1 C | 2.04575 | 1.08256
12 H | 1 C | 2.04895 | 1.08426
13 H | 2 C | 2.04612 | 1.08276
14 H | 2 C | 2.04583 | 1.08261
15 H | 5 N | 1.87971 | 0.99470
16 H | 5 N | 1.88569 | 0.99787
17 H | 6 C | 2.04714 | 1.08330
18 H | 9 O | 1.85545 | 0.98186
19 H | 10 N | 1.90428 | 1.00770
20 H | 10 N | 1.89758 | 1.00416
------------------------------------------------------------------------------
number of included internuclear distances: 19
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 C | 6 C | 117.11
2 C | 1 C | 11 H | 110.17
2 C | 1 C | 12 H | 107.89
6 C | 1 C | 11 H | 106.63
6 C | 1 C | 12 H | 107.91
11 H | 1 C | 12 H | 106.65
1 C | 2 C | 3 C | 112.77
1 C | 2 C | 13 H | 110.20
1 C | 2 C | 14 H | 108.72
3 C | 2 C | 13 H | 107.07
3 C | 2 C | 14 H | 110.76
13 H | 2 C | 14 H | 107.17
2 C | 3 C | 4 O | 122.17
2 C | 3 C | 5 N | 116.75
4 O | 3 C | 5 N | 121.06
3 C | 5 N | 15 H | 121.99
3 C | 5 N | 16 H | 118.93
15 H | 5 N | 16 H | 119.08
1 C | 6 C | 7 C | 110.30
1 C | 6 C | 10 N | 108.31
1 C | 6 C | 17 H | 108.71
7 C | 6 C | 10 N | 112.73
7 C | 6 C | 17 H | 108.61
10 N | 6 C | 17 H | 108.09
6 C | 7 C | 8 O | 122.12
6 C | 7 C | 9 O | 116.43
8 O | 7 C | 9 O | 121.44
7 C | 9 O | 18 H | 110.72
6 C | 10 N | 19 H | 108.46
6 C | 10 N | 20 H | 109.90
19 H | 10 N | 20 H | 105.85
------------------------------------------------------------------------------
number of included internuclear angles: 31
==============================================================================
Task times cpu: 4349.4s wall: 4526.3s
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 Apr 8 08:16:55 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/SNWC/tntjob_70298/pspw-pbe-C5H10N2O3-70298.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
3: 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
aperiodic cutoff radius : 1.000
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
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 5 O : 3 N : 2 H : 10
number of electrons: spin up= 29 ( 29 per task) down= 29 ( 29 per task) (Fourier space)
number of orbitals : spin up= 29 ( 29 per task) down= 29 ( 29 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Sat Apr 8 08:17:16 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1023372653E+03 -0.13232E-07 0.47822E-11
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Apr 8 08:17:19 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 29.00000 down= 29.00000 (real space)
total energy : -0.1023372653E+03 ( -0.51169E+01/ion)
total orbital energy: -0.2907213620E+02 ( -0.10025E+01/electron)
hartree energy : 0.3950706987E+03 ( 0.13623E+02/electron)
exc-corr energy : -0.2804411645E+02 ( -0.96704E+00/electron)
ion-ion energy : 0.3134366552E+03 ( 0.15672E+02/ion)
kinetic (planewave) : 0.7360739380E+02 ( 0.25382E+01/electron)
V_local (planewave) : -0.8518055866E+03 ( -0.29373E+02/electron)
V_nl (planewave) : -0.4602309914E+01 ( -0.15870E+00/electron)
V_Coul (planewave) : 0.7901413974E+03 ( 0.27246E+02/electron)
V_xc. (planewave) : -0.3641303084E+02 ( -0.12556E+01/electron)
Virial Coefficient : -0.1394962173E+01
orbital energies:
-0.2074416E+00 ( -5.645eV)
-0.2261033E+00 ( -6.153eV)
-0.2496089E+00 ( -6.792eV)
-0.2674915E+00 ( -7.279eV)
-0.2746332E+00 ( -7.473eV)
-0.3181825E+00 ( -8.658eV)
-0.3240539E+00 ( -8.818eV)
-0.3385070E+00 ( -9.211eV)
-0.3470131E+00 ( -9.443eV)
-0.3680429E+00 ( -10.015eV)
-0.3757579E+00 ( -10.225eV)
-0.3924754E+00 ( -10.680eV)
-0.3987949E+00 ( -10.852eV)
-0.4123906E+00 ( -11.222eV)
-0.4245389E+00 ( -11.552eV)
-0.4541483E+00 ( -12.358eV)
-0.4641741E+00 ( -12.631eV)
-0.4853053E+00 ( -13.206eV)
-0.5230202E+00 ( -14.232eV)
-0.5435295E+00 ( -14.790eV)
-0.5626332E+00 ( -15.310eV)
-0.5917669E+00 ( -16.103eV)
-0.6541622E+00 ( -17.801eV)
-0.7391640E+00 ( -20.114eV)
-0.8219987E+00 ( -22.368eV)
-0.8668440E+00 ( -23.588eV)
-0.9210011E+00 ( -25.062eV)
-0.9843704E+00 ( -26.786eV)
-0.9989145E+00 ( -27.182eV)
Total PSPW energy : -0.1023372653E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0344, 0.0157, -0.0331 )
spin down ( -0.0344, 0.0157, -0.0331 )
total ( -0.0344, 0.0157, -0.0331 )
ionic ( -0.0700, 0.0087, -0.0042 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -2.0680, -0.4065, 1.6770 ) au
|mu| = 2.6934 au, 6.8456 Debye
output psi filename:/home/bylaska/SNWC/tntjob_70298/pspw-pbe-C5H10N2O3-70298.movecs
== Timing ==
cputime in seconds
prologue : 0.211151E+02
main loop : 0.321298E+01
epilogue : 0.323289E+01
total : 0.275610E+02
cputime/step: 0.642596E+00 ( 5 evalulations, 1 linesearches)
Time spent doing total step percent
total time : 0.275961E+02 0.551922E+01 100.0 %
i/o time : 0.410184E+01 0.820368E+00 14.9 %
FFTs : 0.768280E+00 0.153656E+00 2.8 %
dot products : 0.149540E+00 0.299079E-01 0.5 %
geodesic : 0.150330E+00 0.300660E-01 0.5 %
fmf_dgemm : 0.142935E+00 0.285869E-01 0.5 %
m_diagonalize : 0.151110E-02 0.302219E-03 0.0 %
exchange correlation : 0.309959E+00 0.619919E-01 1.1 %
local pseudopotentials : 0.310095E+00 0.620190E-01 1.1 %
non-local pseudopotentials : 0.463882E+00 0.927764E-01 1.7 %
structure factors : 0.120958E-01 0.241917E-02 0.0 %
phase factors : 0.133990E-03 0.267980E-04 0.0 %
masking and packing : 0.272063E+00 0.544126E-01 1.0 %
queue fft : 0.985311E+00 0.197062E+00 3.6 %
queue fft (serial) : 0.392747E+00 0.785494E-01 1.4 %
queue fft (message passing): 0.566242E+00 0.113248E+00 2.1 %
non-local psp FFM : 0.132498E+00 0.264996E-01 0.5 %
non-local psp FMF : 0.316468E+00 0.632936E-01 1.1 %
non-local psp FFM A : 0.647944E-02 0.129589E-02 0.0 %
non-local psp FFM B : 0.113961E+00 0.227923E-01 0.4 %
>>> JOB COMPLETED AT Sat Apr 8 08:17:23 2017 <<<
Saving state for pspw with suffix hess
/home/bylaska/SNWC/tntjob_70298/pspw-pbe-C5H10N2O3-70298.movecs
initial hessian
zero matrix
atom: 1 xyz: 1(+) wall time: 4555.1 date: Sat Apr 8 08:17:23 2017
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
Total PSPW energy : -0.1023372435E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1023372435E+03
== Timing ==
cputime in seconds
prologue : 0.210198E+02
main loop : 0.291411E+02
epilogue : 0.315330E+01
total : 0.533142E+02
cputime/step: 0.607106E+00 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Sat Apr 8 08:18:19 2017 <<<
atom: 1 xyz: 1(-) wall time: 4610.7 date: Sat Apr 8 08:18:19 2017
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
Total PSPW energy : -0.1023372452E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1023372452E+03
== Timing ==
cputime in seconds
prologue : 0.210293E+02
main loop : 0.289061E+02
epilogue : 0.351485E+01
total : 0.534503E+02
cputime/step: 0.602211E+00 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Sat Apr 8 08:19:15 2017 <<<
atom: 1 xyz: 2(+) wall time: 4667.3 date: Sat Apr 8 08:19:15 2017
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
Total PSPW energy : -0.1023372426E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1023372426E+03
== Timing ==
cputime in seconds
prologue : 0.210154E+02
main loop : 0.299751E+02
epilogue : 0.343477E+01
total : 0.544253E+02
cputime/step: 0.624481E+00 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Sat Apr 8 08:20:13 2017 <<<
atom: 1 xyz: 2(-) wall time: 4724.7 date: Sat Apr 8 08:20:13 2017
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
Total PSPW energy : -0.1023372411E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1023372411E+03
== Timing ==
cputime in seconds
prologue : 0.210264E+02
main loop : 0.289477E+02
epilogue : 0.318377E+01
total : 0.531579E+02
cputime/step: 0.603078E+00 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Sat Apr 8 08:21:09 2017 <<<
atom: 1 xyz: 3(+) wall time: 4781.0 date: Sat Apr 8 08:21:09 2017
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
Total PSPW energy : -0.1023372377E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1023372377E+03
== Timing ==
cputime in seconds
prologue : 0.210309E+02
main loop : 0.255652E+02
epilogue : 0.320854E+01
total : 0.498046E+02
cputime/step: 0.608695E+00 ( 42 evalulations, 19 linesearches)
>>> JOB COMPLETED AT Sat Apr 8 08:22:02 2017 <<<
atom: 1 xyz: 3(-) wall time: 4833.6 date: Sat Apr 8 08:22:02 2017
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
Total PSPW energy : -0.1023372372E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1023372372E+03
== Timing ==
cputime in seconds
prologue : 0.210314E+02
main loop : 0.289186E+02
epilogue : 0.330665E+01
total : 0.532567E+02
cputime/step: 0.602470E+00 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Sat Apr 8 08:22:58 2017 <<<
atom: 2 xyz: 1(+) wall time: 4889.6 date: Sat Apr 8 08:22:58 2017
Fixed ion positions: 3 4 5 6 7 8 9 10 11 12
Fixed ion positions: 13 14 15 16 17 18 19 20
Total PSPW energy : -0.1023372376E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1023372376E+03
== Timing ==
cputime in seconds
prologue : 0.210319E+02
main loop : 0.289168E+02
epilogue : 0.344989E+01
total : 0.533986E+02
cputime/step: 0.602434E+00 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Sat Apr 8 08:23:55 2017 <<<
atom: 2 xyz: 1(-) wall time: 4946.7 date: Sat Apr 8 08:23:55 2017
Fixed ion positions: 3 4 5 6 7 8 9 10 11 12
Fixed ion positions: 13 14 15 16 17 18 19 20
Total PSPW energy : -0.1023372385E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1023372385E+03
== Timing ==
cputime in seconds
prologue : 0.210353E+02
main loop : 0.303200E+02
epilogue : 0.318530E+01
total : 0.545406E+02
cputime/step: 0.631666E+00 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Sat Apr 8 08:24:52 2017 <<<
atom: 2 xyz: 2(+) wall time: 5004.0 date: Sat Apr 8 08:24:52 2017
Fixed ion positions: 3 4 5 6 7 8 9 10 11 12
Fixed ion positions: 13 14 15 16 17 18 19 20
Total PSPW energy : -0.1023372440E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1023372440E+03
== Timing ==
cputime in seconds
prologue : 0.210280E+02
main loop : 0.289086E+02
epilogue : 0.326209E+01
total : 0.531987E+02
cputime/step: 0.602262E+00 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Sat Apr 8 08:25:48 2017 <<<
atom: 2 xyz: 2(-) wall time: 5060.2 date: Sat Apr 8 08:25:48 2017
Fixed ion positions: 3 4 5 6 7 8 9 10 11 12
Fixed ion positions: 13 14 15 16 17 18 19 20
Total PSPW energy : -0.1023372453E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1023372453E+03
== Timing ==
cputime in seconds
prologue : 0.210292E+02
main loop : 0.289145E+02
epilogue : 0.306804E+01
total : 0.530117E+02
cputime/step: 0.602385E+00 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Sat Apr 8 08:26:44 2017 <<<
atom: 2 xyz: 3(+) wall time: 5116.2 date: Sat Apr 8 08:26:44 2017
Fixed ion positions: 3 4 5 6 7 8 9 10 11 12
Fixed ion positions: 13 14 15 16 17 18 19 20
Total PSPW energy : -0.1023372402E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1023372402E+03
== Timing ==
cputime in seconds
prologue : 0.210252E+02
main loop : 0.289538E+02
epilogue : 0.322966E+01
total : 0.532087E+02
cputime/step: 0.603205E+00 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Sat Apr 8 08:27:40 2017 <<<
atom: 2 xyz: 3(-) wall time: 5172.4 date: Sat Apr 8 08:27:41 2017
Fixed ion positions: 3 4 5 6 7 8 9 10 11 12
Fixed ion positions: 13 14 15 16 17 18 19 20
Total PSPW energy : -0.1023372400E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1023372400E+03
== Timing ==
cputime in seconds
prologue : 0.210282E+02
main loop : 0.289515E+02
epilogue : 0.325603E+01
total : 0.532358E+02
cputime/step: 0.603157E+00 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Sat Apr 8 08:28:37 2017 <<<
atom: 3 xyz: 1(+) wall time: 5228.6 date: Sat Apr 8 08:28:37 2017
Fixed ion positions: 4 5 6 7 8 9 10 11 12 13
Fixed ion positions: 14 15 16 17 18 19 20
Total PSPW energy : -0.1023372266E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1023372266E+03
== Timing ==
cputime in seconds
prologue : 0.210356E+02
main loop : 0.299924E+02
epilogue : 0.310324E+01
total : 0.541311E+02
cputime/step: 0.624841E+00 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Sat Apr 8 08:29:34 2017 <<<
atom: 3 xyz: 1(-) wall time: 5285.8 date: Sat Apr 8 08:29:34 2017
Fixed ion positions: 4 5 6 7 8 9 10 11 12 13
Fixed ion positions: 14 15 16 17 18 19 20
Total PSPW energy : -0.1023372275E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1023372275E+03
== Timing ==
cputime in seconds
prologue : 0.210213E+02
main loop : 0.289330E+02
epilogue : 0.325282E+01
total : 0.532072E+02
cputime/step: 0.602772E+00 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Sat Apr 8 08:30:31 2017 <<<
atom: 3 xyz: 2(+) wall time: 5342.8 date: Sat Apr 8 08:30:31 2017
Fixed ion positions: 4 5 6 7 8 9 10 11 12 13
Fixed ion positions: 14 15 16 17 18 19 20
Total PSPW energy : -0.1023372421E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1023372421E+03
== Timing ==
cputime in seconds
prologue : 0.210321E+02
main loop : 0.291965E+02
epilogue : 0.324505E+01
total : 0.534736E+02
cputime/step: 0.608260E+00 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Sat Apr 8 08:31:27 2017 <<<
atom: 3 xyz: 2(-) wall time: 5399.4 date: Sat Apr 8 08:31:28 2017
Fixed ion positions: 4 5 6 7 8 9 10 11 12 13
Fixed ion positions: 14 15 16 17 18 19 20
Total PSPW energy : -0.1023372451E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1023372451E+03
== Timing ==
cputime in seconds
prologue : 0.210332E+02
main loop : 0.290994E+02
epilogue : 0.333613E+01
total : 0.534688E+02
cputime/step: 0.606238E+00 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Sat Apr 8 08:32:24 2017 <<<
atom: 3 xyz: 3(+) wall time: 5455.6 date: Sat Apr 8 08:32:24 2017
Fixed ion positions: 4 5 6 7 8 9 10 11 12 13
Fixed ion positions: 14 15 16 17 18 19 20
Total PSPW energy : -0.1023372411E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1023372411E+03
== Timing ==
cputime in seconds
prologue : 0.210226E+02
main loop : 0.292912E+02
epilogue : 0.318761E+01
total : 0.535014E+02
cputime/step: 0.610232E+00 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Sat Apr 8 08:33:21 2017 <<<
atom: 3 xyz: 3(-) wall time: 5513.2 date: Sat Apr 8 08:33:21 2017
Fixed ion positions: 4 5 6 7 8 9 10 11 12 13
Fixed ion positions: 14 15 16 17 18 19 20
Total PSPW energy : -0.1023372416E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1023372416E+03
== Timing ==
cputime in seconds
prologue : 0.210271E+02
main loop : 0.302712E+02
epilogue : 0.345452E+01
total : 0.547528E+02
cputime/step: 0.630650E+00 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Sat Apr 8 08:34:19 2017 <<<
atom: 4 xyz: 1(+) wall time: 5570.6 date: Sat Apr 8 08:34:19 2017
Fixed ion positions: 5 6 7 8 9 10 11 12 13 14
Fixed ion positions: 15 16 17 18 19 20
Total PSPW energy : -0.1023372354E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1023372354E+03
== Timing ==
cputime in seconds
prologue : 0.210249E+02
main loop : 0.318247E+02
epilogue : 0.354599E+01
total : 0.563955E+02
cputime/step: 0.600465E+00 ( 53 evalulations, 23 linesearches)
>>> JOB COMPLETED AT Sat Apr 8 08:35:18 2017 <<<
atom: 4 xyz: 1(-) wall time: 5629.7 date: Sat Apr 8 08:35:18 2017
Fixed ion positions: 5 6 7 8 9 10 11 12 13 14
Fixed ion positions: 15 16 17 18 19 20
Total PSPW energy : -0.1023372378E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1023372378E+03
== Timing ==
cputime in seconds
prologue : 0.210199E+02
main loop : 0.322500E+02
epilogue : 0.353653E+01
total : 0.568065E+02
cputime/step: 0.608491E+00 ( 53 evalulations, 23 linesearches)
>>> JOB COMPLETED AT Sat Apr 8 08:36:18 2017 <<<
atom: 4 xyz: 2(+) wall time: 5689.4 date: Sat Apr 8 08:36:18 2017
Fixed ion positions: 5 6 7 8 9 10 11 12 13 14
Fixed ion positions: 15 16 17 18 19 20
Total PSPW energy : -0.1023372567E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1023372567E+03
== Timing ==
cputime in seconds
prologue : 0.210173E+02
main loop : 0.318756E+02
epilogue : 0.322929E+01
total : 0.561221E+02
cputime/step: 0.601426E+00 ( 53 evalulations, 23 linesearches)
>>> JOB COMPLETED AT Sat Apr 8 08:37:16 2017 <<<
atom: 4 xyz: 2(-) wall time: 5748.3 date: Sat Apr 8 08:37:16 2017
Fixed ion positions: 5 6 7 8 9 10 11 12 13 14
Fixed ion positions: 15 16 17 18 19 20
Total PSPW energy : -0.1023372550E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1023372550E+03
== Timing ==
cputime in seconds
prologue : 0.210231E+02
main loop : 0.318982E+02
epilogue : 0.335977E+01
total : 0.562811E+02
cputime/step: 0.601853E+00 ( 53 evalulations, 23 linesearches)
>>> JOB COMPLETED AT Sat Apr 8 08:38:16 2017 <<<
atom: 4 xyz: 3(+) wall time: 5807.6 date: Sat Apr 8 08:38:16 2017
Fixed ion positions: 5 6 7 8 9 10 11 12 13 14
Fixed ion positions: 15 16 17 18 19 20
Total PSPW energy : -0.1023372600E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1023372600E+03
== Timing ==
cputime in seconds
prologue : 0.210191E+02
main loop : 0.329942E+02
epilogue : 0.322803E+01
total : 0.572413E+02
cputime/step: 0.622532E+00 ( 53 evalulations, 23 linesearches)
>>> JOB COMPLETED AT Sat Apr 8 08:39:16 2017 <<<
atom: 4 xyz: 3(-) wall time: 5867.8 date: Sat Apr 8 08:39:16 2017
Fixed ion positions: 5 6 7 8 9 10 11 12 13 14
Fixed ion positions: 15 16 17 18 19 20
Total PSPW energy : -0.1023372608E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1023372608E+03
== Timing ==
cputime in seconds
prologue : 0.210162E+02
main loop : 0.317853E+02
epilogue : 0.319327E+01
total : 0.559948E+02
cputime/step: 0.599724E+00 ( 53 evalulations, 23 linesearches)
>>> JOB COMPLETED AT Sat Apr 8 08:40:15 2017 <<<
atom: 5 xyz: 1(+) wall time: 5926.9 date: Sat Apr 8 08:40:15 2017
Fixed ion positions: 6 7 8 9 10 11 12 13 14 15
Fixed ion positions: 16 17 18 19 20
Total PSPW energy : -0.1023372315E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1023372315E+03
== Timing ==
cputime in seconds
prologue : 0.210121E+02
main loop : 0.294937E+02
epilogue : 0.331690E+01
total : 0.538227E+02
cputime/step: 0.601912E+00 ( 49 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Sat Apr 8 08:41:12 2017 <<<
atom: 5 xyz: 1(-) wall time: 5983.5 date: Sat Apr 8 08:41:12 2017
Fixed ion positions: 6 7 8 9 10 11 12 13 14 15
Fixed ion positions: 16 17 18 19 20
Total PSPW energy : -0.1023372284E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1023372284E+03
== Timing ==
cputime in seconds
prologue : 0.210202E+02
main loop : 0.294044E+02
epilogue : 0.312397E+01
total : 0.535486E+02
cputime/step: 0.600090E+00 ( 49 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Sat Apr 8 08:42:08 2017 <<<
atom: 5 xyz: 2(+) wall time: 6040.0 date: Sat Apr 8 08:42:08 2017
Fixed ion positions: 6 7 8 9 10 11 12 13 14 15
Fixed ion positions: 16 17 18 19 20
Total PSPW energy : -0.1023372462E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1023372462E+03
== Timing ==
cputime in seconds
prologue : 0.210181E+02
main loop : 0.294541E+02
epilogue : 0.312445E+01
total : 0.535967E+02
cputime/step: 0.601105E+00 ( 49 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Sat Apr 8 08:43:07 2017 <<<
atom: 5 xyz: 2(-) wall time: 6099.2 date: Sat Apr 8 08:43:07 2017
Fixed ion positions: 6 7 8 9 10 11 12 13 14 15
Fixed ion positions: 16 17 18 19 20
Total PSPW energy : -0.1023372458E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1023372458E+03
== Timing ==
cputime in seconds
prologue : 0.210202E+02
main loop : 0.309830E+02
epilogue : 0.325916E+01
total : 0.552624E+02
cputime/step: 0.632306E+00 ( 49 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Sat Apr 8 08:44:05 2017 <<<
atom: 5 xyz: 3(+) wall time: 6157.2 date: Sat Apr 8 08:44:05 2017
Fixed ion positions: 6 7 8 9 10 11 12 13 14 15
Fixed ion positions: 16 17 18 19 20
Total PSPW energy : -0.1023372388E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1023372388E+03
== Timing ==
cputime in seconds
prologue : 0.210184E+02
main loop : 0.306382E+02
epilogue : 0.311185E+01
total : 0.547684E+02
cputime/step: 0.600748E+00 ( 51 evalulations, 22 linesearches)
>>> JOB COMPLETED AT Sat Apr 8 08:45:03 2017 <<<
atom: 5 xyz: 3(-) wall time: 6215.1 date: Sat Apr 8 08:45:03 2017
Fixed ion positions: 6 7 8 9 10 11 12 13 14 15
Fixed ion positions: 16 17 18 19 20
Total PSPW energy : -0.1023372401E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1023372401E+03
== Timing ==
cputime in seconds
prologue : 0.210189E+02
main loop : 0.306471E+02
epilogue : 0.317231E+01
total : 0.548384E+02
cputime/step: 0.600924E+00 ( 51 evalulations, 22 linesearches)
>>> JOB COMPLETED AT Sat Apr 8 08:46:03 2017 <<<
atom: 6 xyz: 1(+) wall time: 6274.5 date: Sat Apr 8 08:46:03 2017
Fixed ion positions: 7 8 9 10 11 12 13 14 15 16
Fixed ion positions: 17 18 19 20
Total PSPW energy : -0.1023372443E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1023372443E+03
== Timing ==
cputime in seconds
prologue : 0.210140E+02
main loop : 0.290957E+02
epilogue : 0.317322E+01
total : 0.532829E+02
cputime/step: 0.606160E+00 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Sat Apr 8 08:46:59 2017 <<<
atom: 6 xyz: 1(-) wall time: 6330.6 date: Sat Apr 8 08:46:59 2017
Fixed ion positions: 7 8 9 10 11 12 13 14 15 16
Fixed ion positions: 17 18 19 20
Total PSPW energy : -0.1023372448E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1023372448E+03
== Timing ==
cputime in seconds
prologue : 0.210230E+02
main loop : 0.289596E+02
epilogue : 0.426453E+01
total : 0.542471E+02
cputime/step: 0.603324E+00 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Sat Apr 8 08:47:56 2017 <<<
atom: 6 xyz: 2(+) wall time: 6387.6 date: Sat Apr 8 08:47:56 2017
Fixed ion positions: 7 8 9 10 11 12 13 14 15 16
Fixed ion positions: 17 18 19 20
Total PSPW energy : -0.1023372392E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1023372392E+03
== Timing ==
cputime in seconds
prologue : 0.217140E+02
main loop : 0.289342E+02
epilogue : 0.316463E+01
total : 0.538129E+02
cputime/step: 0.602796E+00 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Sat Apr 8 08:48:52 2017 <<<
atom: 6 xyz: 2(-) wall time: 6443.5 date: Sat Apr 8 08:48:52 2017
Fixed ion positions: 7 8 9 10 11 12 13 14 15 16
Fixed ion positions: 17 18 19 20
Total PSPW energy : -0.1023372403E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1023372403E+03
== Timing ==
cputime in seconds
prologue : 0.210311E+02
main loop : 0.289313E+02
epilogue : 0.350646E+01
total : 0.534689E+02
cputime/step: 0.602735E+00 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Sat Apr 8 08:49:48 2017 <<<
atom: 6 xyz: 3(+) wall time: 6499.9 date: Sat Apr 8 08:49:48 2017
Fixed ion positions: 7 8 9 10 11 12 13 14 15 16
Fixed ion positions: 17 18 19 20
Total PSPW energy : -0.1023372415E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1023372415E+03
== Timing ==
cputime in seconds
prologue : 0.210274E+02
main loop : 0.290173E+02
epilogue : 0.313580E+01
total : 0.531805E+02
cputime/step: 0.604528E+00 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Sat Apr 8 08:50:45 2017 <<<
atom: 6 xyz: 3(-) wall time: 6556.5 date: Sat Apr 8 08:50:45 2017
Fixed ion positions: 7 8 9 10 11 12 13 14 15 16
Fixed ion positions: 17 18 19 20
Total PSPW energy : -0.1023372397E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1023372397E+03
== Timing ==
cputime in seconds
prologue : 0.210383E+02
main loop : 0.289262E+02
epilogue : 0.328913E+01
total : 0.532536E+02
cputime/step: 0.602628E+00 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Sat Apr 8 08:51:41 2017 <<<
atom: 7 xyz: 1(+) wall time: 6612.5 date: Sat Apr 8 08:51:41 2017
Fixed ion positions: 8 9 10 11 12 13 14 15 16 17
Fixed ion positions: 18 19 20
Total PSPW energy : -0.1023372494E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1023372494E+03
== Timing ==
cputime in seconds
prologue : 0.210418E+02
main loop : 0.289344E+02
epilogue : 0.315217E+01
total : 0.531283E+02
cputime/step: 0.602800E+00 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Sat Apr 8 08:52:37 2017 <<<
atom: 7 xyz: 1(-) wall time: 6668.7 date: Sat Apr 8 08:52:37 2017
Fixed ion positions: 8 9 10 11 12 13 14 15 16 17
Fixed ion positions: 18 19 20
Total PSPW energy : -0.1023372509E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1023372509E+03
== Timing ==
cputime in seconds
prologue : 0.232253E+02
main loop : 0.289395E+02
epilogue : 0.319838E+01
total : 0.553631E+02
cputime/step: 0.602906E+00 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Sat Apr 8 08:53:35 2017 <<<
atom: 7 xyz: 2(+) wall time: 6726.9 date: Sat Apr 8 08:53:35 2017
Fixed ion positions: 8 9 10 11 12 13 14 15 16 17
Fixed ion positions: 18 19 20
Total PSPW energy : -0.1023372328E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1023372328E+03
== Timing ==
cputime in seconds
prologue : 0.210916E+02
main loop : 0.289694E+02
epilogue : 0.324025E+01
total : 0.533013E+02
cputime/step: 0.603529E+00 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Sat Apr 8 08:54:31 2017 <<<
atom: 7 xyz: 2(-) wall time: 6783.2 date: Sat Apr 8 08:54:31 2017
Fixed ion positions: 8 9 10 11 12 13 14 15 16 17
Fixed ion positions: 18 19 20
Total PSPW energy : -0.1023372334E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1023372334E+03
== Timing ==
cputime in seconds
prologue : 0.210200E+02
main loop : 0.289158E+02
epilogue : 0.327295E+01
total : 0.532087E+02
cputime/step: 0.602412E+00 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Sat Apr 8 08:55:28 2017 <<<
atom: 7 xyz: 3(+) wall time: 6839.7 date: Sat Apr 8 08:55:28 2017
Fixed ion positions: 8 9 10 11 12 13 14 15 16 17
Fixed ion positions: 18 19 20
Total PSPW energy : -0.1023372311E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1023372311E+03
== Timing ==
cputime in seconds
prologue : 0.211671E+02
main loop : 0.289195E+02
epilogue : 0.345320E+01
total : 0.535399E+02
cputime/step: 0.602491E+00 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Sat Apr 8 08:56:27 2017 <<<
atom: 7 xyz: 3(-) wall time: 6899.2 date: Sat Apr 8 08:56:27 2017
Fixed ion positions: 8 9 10 11 12 13 14 15 16 17
Fixed ion positions: 18 19 20
Total PSPW energy : -0.1023372303E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1023372303E+03
== Timing ==
cputime in seconds
prologue : 0.210542E+02
main loop : 0.289002E+02
epilogue : 0.328325E+01
total : 0.532376E+02
cputime/step: 0.602087E+00 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Sat Apr 8 08:57:24 2017 <<<
atom: 8 xyz: 1(+) wall time: 6955.4 date: Sat Apr 8 08:57:24 2017
Fixed ion positions: 9 10 11 12 13 14 15 16 17 18
Fixed ion positions: 19 20
Total PSPW energy : -0.1023372593E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1023372593E+03
== Timing ==
cputime in seconds
prologue : 0.217297E+02
main loop : 0.329941E+02
epilogue : 0.331117E+01
total : 0.580350E+02
cputime/step: 0.599893E+00 ( 55 evalulations, 24 linesearches)
>>> JOB COMPLETED AT Sat Apr 8 08:58:26 2017 <<<
atom: 8 xyz: 1(-) wall time: 7017.6 date: Sat Apr 8 08:58:26 2017
Fixed ion positions: 9 10 11 12 13 14 15 16 17 18
Fixed ion positions: 19 20
Total PSPW energy : -0.1023372605E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1023372605E+03
== Timing ==
cputime in seconds
prologue : 0.210284E+02
main loop : 0.331116E+02
epilogue : 0.314395E+01
total : 0.572839E+02
cputime/step: 0.602029E+00 ( 55 evalulations, 24 linesearches)
>>> JOB COMPLETED AT Sat Apr 8 08:59:26 2017 <<<
atom: 8 xyz: 2(+) wall time: 7077.7 date: Sat Apr 8 08:59:26 2017
Fixed ion positions: 9 10 11 12 13 14 15 16 17 18
Fixed ion positions: 19 20
Total PSPW energy : -0.1023372495E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1023372495E+03
== Timing ==
cputime in seconds
prologue : 0.210256E+02
main loop : 0.306610E+02
epilogue : 0.310455E+01
total : 0.547911E+02
cputime/step: 0.601196E+00 ( 51 evalulations, 22 linesearches)
>>> JOB COMPLETED AT Sat Apr 8 09:00:25 2017 <<<
atom: 8 xyz: 2(-) wall time: 7136.4 date: Sat Apr 8 09:00:25 2017
Fixed ion positions: 9 10 11 12 13 14 15 16 17 18
Fixed ion positions: 19 20
Total PSPW energy : -0.1023372475E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1023372475E+03
== Timing ==
cputime in seconds
prologue : 0.210309E+02
main loop : 0.306462E+02
epilogue : 0.384407E+01
total : 0.555212E+02
cputime/step: 0.600906E+00 ( 51 evalulations, 22 linesearches)
>>> JOB COMPLETED AT Sat Apr 8 09:01:24 2017 <<<
atom: 8 xyz: 3(+) wall time: 7195.6 date: Sat Apr 8 09:01:24 2017
Fixed ion positions: 9 10 11 12 13 14 15 16 17 18
Fixed ion positions: 19 20
Total PSPW energy : -0.1023372404E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1023372404E+03
== Timing ==
cputime in seconds
prologue : 0.210282E+02
main loop : 0.306361E+02
epilogue : 0.329230E+01
total : 0.549566E+02
cputime/step: 0.600707E+00 ( 51 evalulations, 22 linesearches)
>>> JOB COMPLETED AT Sat Apr 8 09:02:21 2017 <<<
atom: 8 xyz: 3(-) wall time: 7253.3 date: Sat Apr 8 09:02:21 2017
Fixed ion positions: 9 10 11 12 13 14 15 16 17 18
Fixed ion positions: 19 20
Total PSPW energy : -0.1023372410E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1023372410E+03
== Timing ==
cputime in seconds
prologue : 0.210175E+02
main loop : 0.306334E+02
epilogue : 0.323200E+01
total : 0.548829E+02
cputime/step: 0.600655E+00 ( 51 evalulations, 22 linesearches)
>>> JOB COMPLETED AT Sat Apr 8 09:03:19 2017 <<<
atom: 9 xyz: 1(+) wall time: 7311.0 date: Sat Apr 8 09:03:19 2017
Fixed ion positions: 10 11 12 13 14 15 16 17 18 19
Fixed ion positions: 20
Total PSPW energy : -0.1023372582E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1023372582E+03
== Timing ==
cputime in seconds
prologue : 0.210281E+02
main loop : 0.329903E+02
epilogue : 0.339171E+01
total : 0.574101E+02
cputime/step: 0.599824E+00 ( 55 evalulations, 24 linesearches)
>>> JOB COMPLETED AT Sat Apr 8 09:04:19 2017 <<<
atom: 9 xyz: 1(-) wall time: 7371.3 date: Sat Apr 8 09:04:19 2017
Fixed ion positions: 10 11 12 13 14 15 16 17 18 19
Fixed ion positions: 20
Total PSPW energy : -0.1023372605E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1023372605E+03
== Timing ==
cputime in seconds
prologue : 0.210281E+02
main loop : 0.329870E+02
epilogue : 0.318316E+01
total : 0.571982E+02
cputime/step: 0.599763E+00 ( 55 evalulations, 24 linesearches)
>>> JOB COMPLETED AT Sat Apr 8 09:05:20 2017 <<<
atom: 9 xyz: 2(+) wall time: 7431.5 date: Sat Apr 8 09:05:20 2017
Fixed ion positions: 10 11 12 13 14 15 16 17 18 19
Fixed ion positions: 20
Total PSPW energy : -0.1023372431E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1023372431E+03
== Timing ==
cputime in seconds
prologue : 0.210318E+02
main loop : 0.318155E+02
epilogue : 0.330859E+01
total : 0.561558E+02
cputime/step: 0.600292E+00 ( 53 evalulations, 23 linesearches)
>>> JOB COMPLETED AT Sat Apr 8 09:06:19 2017 <<<
atom: 9 xyz: 2(-) wall time: 7490.5 date: Sat Apr 8 09:06:19 2017
Fixed ion positions: 10 11 12 13 14 15 16 17 18 19
Fixed ion positions: 20
Total PSPW energy : -0.1023372433E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1023372433E+03
== Timing ==
cputime in seconds
prologue : 0.210407E+02
main loop : 0.336106E+02
epilogue : 0.321626E+01
total : 0.578676E+02
cputime/step: 0.634163E+00 ( 53 evalulations, 23 linesearches)
>>> JOB COMPLETED AT Sat Apr 8 09:07:20 2017 <<<
atom: 9 xyz: 3(+) wall time: 7551.8 date: Sat Apr 8 09:07:20 2017
Fixed ion positions: 10 11 12 13 14 15 16 17 18 19
Fixed ion positions: 20
Total PSPW energy : -0.1023372463E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1023372463E+03
== Timing ==
cputime in seconds
prologue : 0.210394E+02
main loop : 0.306356E+02
epilogue : 0.325306E+01
total : 0.549280E+02
cputime/step: 0.600699E+00 ( 51 evalulations, 22 linesearches)
>>> JOB COMPLETED AT Sat Apr 8 09:08:18 2017 <<<
atom: 9 xyz: 3(-) wall time: 7609.4 date: Sat Apr 8 09:08:18 2017
Fixed ion positions: 10 11 12 13 14 15 16 17 18 19
Fixed ion positions: 20
Total PSPW energy : -0.1023372477E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1023372477E+03
== Timing ==
cputime in seconds
prologue : 0.210175E+02
main loop : 0.306164E+02
epilogue : 0.314800E+01
total : 0.547819E+02
cputime/step: 0.600322E+00 ( 51 evalulations, 22 linesearches)
>>> JOB COMPLETED AT Sat Apr 8 09:09:16 2017 <<<
atom: 10 xyz: 1(+) wall time: 7667.4 date: Sat Apr 8 09:09:16 2017
Fixed ion positions: 11 12 13 14 15 16 17 18 19 20
Total PSPW energy : -0.1023372383E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1023372383E+03
== Timing ==
cputime in seconds
prologue : 0.210195E+02
main loop : 0.304283E+02
epilogue : 0.393566E+01
total : 0.553835E+02
cputime/step: 0.596633E+00 ( 51 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Sat Apr 8 09:10:14 2017 <<<
atom: 10 xyz: 1(-) wall time: 7726.1 date: Sat Apr 8 09:10:14 2017
Fixed ion positions: 11 12 13 14 15 16 17 18 19 20
Total PSPW energy : -0.1023372415E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1023372415E+03
== Timing ==
cputime in seconds
prologue : 0.210304E+02
main loop : 0.294989E+02
epilogue : 0.312998E+01
total : 0.536593E+02
cputime/step: 0.602018E+00 ( 49 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Sat Apr 8 09:11:11 2017 <<<
atom: 10 xyz: 2(+) wall time: 7782.4 date: Sat Apr 8 09:11:11 2017
Fixed ion positions: 11 12 13 14 15 16 17 18 19 20
Total PSPW energy : -0.1023372453E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1023372453E+03
== Timing ==
cputime in seconds
prologue : 0.210294E+02
main loop : 0.309983E+02
epilogue : 0.320110E+01
total : 0.552288E+02
cputime/step: 0.632618E+00 ( 49 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Sat Apr 8 09:12:09 2017 <<<
atom: 10 xyz: 2(-) wall time: 7840.8 date: Sat Apr 8 09:12:09 2017
Fixed ion positions: 11 12 13 14 15 16 17 18 19 20
Total PSPW energy : -0.1023372442E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1023372442E+03
== Timing ==
cputime in seconds
prologue : 0.210350E+02
main loop : 0.293937E+02
epilogue : 0.318570E+01
total : 0.536144E+02
cputime/step: 0.599872E+00 ( 49 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Sat Apr 8 09:13:06 2017 <<<
atom: 10 xyz: 3(+) wall time: 7897.7 date: Sat Apr 8 09:13:06 2017
Fixed ion positions: 11 12 13 14 15 16 17 18 19 20
Total PSPW energy : -0.1023372432E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1023372432E+03
== Timing ==
cputime in seconds
prologue : 0.210263E+02
main loop : 0.294637E+02
epilogue : 0.312978E+01
total : 0.536198E+02
cputime/step: 0.601300E+00 ( 49 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Sat Apr 8 09:14:02 2017 <<<
atom: 10 xyz: 3(-) wall time: 7954.0 date: Sat Apr 8 09:14:02 2017
Fixed ion positions: 11 12 13 14 15 16 17 18 19 20
Total PSPW energy : -0.1023372422E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1023372422E+03
== Timing ==
cputime in seconds
prologue : 0.210265E+02
main loop : 0.299252E+02
epilogue : 0.320400E+01
total : 0.541556E+02
cputime/step: 0.598504E+00 ( 50 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Sat Apr 8 09:14:59 2017 <<<
atom: 11 xyz: 1(+) wall time: 8011.0 date: Sat Apr 8 09:14:59 2017
Fixed ion positions: 12 13 14 15 16 17 18 19 20
Total PSPW energy : -0.1023372612E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1023372612E+03
== Timing ==
cputime in seconds
prologue : 0.210147E+02
main loop : 0.196555E+02
epilogue : 0.312124E+01
total : 0.437915E+02
cputime/step: 0.614236E+00 ( 32 evalulations, 14 linesearches)
>>> JOB COMPLETED AT Sat Apr 8 09:15:46 2017 <<<
atom: 11 xyz: 1(-) wall time: 8057.7 date: Sat Apr 8 09:15:46 2017
Fixed ion positions: 12 13 14 15 16 17 18 19 20
Total PSPW energy : -0.1023372614E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1023372614E+03
== Timing ==
cputime in seconds
prologue : 0.210186E+02
main loop : 0.202040E+02
epilogue : 0.316034E+01
total : 0.443830E+02
cputime/step: 0.631375E+00 ( 32 evalulations, 14 linesearches)
>>> JOB COMPLETED AT Sat Apr 8 09:16:33 2017 <<<
atom: 11 xyz: 2(+) wall time: 8104.8 date: Sat Apr 8 09:16:33 2017
Fixed ion positions: 12 13 14 15 16 17 18 19 20
Total PSPW energy : -0.1023372606E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1023372606E+03
== Timing ==
cputime in seconds
prologue : 0.210246E+02
main loop : 0.196519E+02
epilogue : 0.353784E+01
total : 0.442143E+02
cputime/step: 0.614121E+00 ( 32 evalulations, 14 linesearches)
>>> JOB COMPLETED AT Sat Apr 8 09:17:21 2017 <<<
atom: 11 xyz: 2(-) wall time: 8152.6 date: Sat Apr 8 09:17:21 2017
Fixed ion positions: 12 13 14 15 16 17 18 19 20
Total PSPW energy : -0.1023372606E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1023372606E+03
== Timing ==
cputime in seconds
prologue : 0.210215E+02
main loop : 0.196747E+02
epilogue : 0.333580E+01
total : 0.440320E+02
cputime/step: 0.614833E+00 ( 32 evalulations, 14 linesearches)
>>> JOB COMPLETED AT Sat Apr 8 09:18:08 2017 <<<
atom: 11 xyz: 3(+) wall time: 8199.6 date: Sat Apr 8 09:18:08 2017
Fixed ion positions: 12 13 14 15 16 17 18 19 20
Total PSPW energy : -0.1023372540E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1023372540E+03
== Timing ==
cputime in seconds
prologue : 0.210129E+02
main loop : 0.208888E+02
epilogue : 0.334621E+01
total : 0.452479E+02
cputime/step: 0.614378E+00 ( 34 evalulations, 15 linesearches)
>>> JOB COMPLETED AT Sat Apr 8 09:18:59 2017 <<<
atom: 11 xyz: 3(-) wall time: 8250.8 date: Sat Apr 8 09:18:59 2017
Fixed ion positions: 12 13 14 15 16 17 18 19 20
Total PSPW energy : -0.1023372518E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1023372518E+03
== Timing ==
cputime in seconds
prologue : 0.210353E+02
main loop : 0.217414E+02
epilogue : 0.330406E+01
total : 0.460808E+02
cputime/step: 0.639453E+00 ( 34 evalulations, 15 linesearches)
>>> JOB COMPLETED AT Sat Apr 8 09:19:48 2017 <<<
atom: 12 xyz: 1(+) wall time: 8300.0 date: Sat Apr 8 09:19:48 2017
Fixed ion positions: 13 14 15 16 17 18 19 20
Total PSPW energy : -0.1023372605E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1023372605E+03
== Timing ==
cputime in seconds
prologue : 0.210478E+02
main loop : 0.196536E+02
epilogue : 0.380475E+01
total : 0.445061E+02
cputime/step: 0.614175E+00 ( 32 evalulations, 14 linesearches)
>>> JOB COMPLETED AT Sat Apr 8 09:20:35 2017 <<<
atom: 12 xyz: 1(-) wall time: 8347.1 date: Sat Apr 8 09:20:35 2017
Fixed ion positions: 13 14 15 16 17 18 19 20
Total PSPW energy : -0.1023372624E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1023372624E+03
== Timing ==
cputime in seconds
prologue : 0.210334E+02
main loop : 0.214676E+02
epilogue : 0.320898E+01
total : 0.457100E+02
cputime/step: 0.670862E+00 ( 32 evalulations, 14 linesearches)
>>> JOB COMPLETED AT Sat Apr 8 09:21:24 2017 <<<
atom: 12 xyz: 2(+) wall time: 8395.4 date: Sat Apr 8 09:21:24 2017
Fixed ion positions: 13 14 15 16 17 18 19 20
Total PSPW energy : -0.1023372584E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1023372584E+03
== Timing ==
cputime in seconds
prologue : 0.210298E+02
main loop : 0.213599E+02
epilogue : 0.328235E+01
total : 0.456721E+02
cputime/step: 0.610283E+00 ( 35 evalulations, 15 linesearches)
>>> JOB COMPLETED AT Sat Apr 8 09:22:12 2017 <<<
atom: 12 xyz: 2(-) wall time: 8444.2 date: Sat Apr 8 09:22:12 2017
Fixed ion positions: 13 14 15 16 17 18 19 20
Total PSPW energy : -0.1023372573E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1023372573E+03
== Timing ==
cputime in seconds
prologue : 0.210359E+02
main loop : 0.208109E+02
epilogue : 0.332555E+01
total : 0.451724E+02
cputime/step: 0.612086E+00 ( 34 evalulations, 15 linesearches)
>>> JOB COMPLETED AT Sat Apr 8 09:23:00 2017 <<<
atom: 12 xyz: 3(+) wall time: 8492.3 date: Sat Apr 8 09:23:00 2017
Fixed ion positions: 13 14 15 16 17 18 19 20
Total PSPW energy : -0.1023372564E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1023372564E+03
== Timing ==
cputime in seconds
prologue : 0.210347E+02
main loop : 0.208283E+02
epilogue : 0.338619E+01
total : 0.452492E+02
cputime/step: 0.612598E+00 ( 34 evalulations, 15 linesearches)
>>> JOB COMPLETED AT Sat Apr 8 09:23:48 2017 <<<
atom: 12 xyz: 3(-) wall time: 8540.3 date: Sat Apr 8 09:23:48 2017
Fixed ion positions: 13 14 15 16 17 18 19 20
Total PSPW energy : -0.1023372550E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1023372550E+03
== Timing ==
cputime in seconds
prologue : 0.213936E+02
main loop : 0.208465E+02
epilogue : 0.335774E+01
total : 0.455978E+02
cputime/step: 0.613131E+00 ( 34 evalulations, 15 linesearches)
>>> JOB COMPLETED AT Sat Apr 8 09:24:37 2017 <<<
atom: 13 xyz: 1(+) wall time: 8589.3 date: Sat Apr 8 09:24:37 2017
Fixed ion positions: 14 15 16 17 18 19 20
Total PSPW energy : -0.1023372610E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1023372610E+03
== Timing ==
cputime in seconds
prologue : 0.210309E+02
main loop : 0.196439E+02
epilogue : 0.329497E+01
total : 0.439698E+02
cputime/step: 0.613872E+00 ( 32 evalulations, 14 linesearches)
>>> JOB COMPLETED AT Sat Apr 8 09:25:25 2017 <<<
atom: 13 xyz: 1(-) wall time: 8637.1 date: Sat Apr 8 09:25:25 2017
Fixed ion positions: 14 15 16 17 18 19 20
Total PSPW energy : -0.1023372629E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1023372629E+03
== Timing ==
cputime in seconds
prologue : 0.210166E+02
main loop : 0.216283E+02
epilogue : 0.324731E+01
total : 0.458922E+02
cputime/step: 0.675884E+00 ( 32 evalulations, 14 linesearches)
>>> JOB COMPLETED AT Sat Apr 8 09:26:14 2017 <<<
atom: 13 xyz: 2(+) wall time: 8685.7 date: Sat Apr 8 09:26:14 2017
Fixed ion positions: 14 15 16 17 18 19 20
Total PSPW energy : -0.1023372616E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1023372616E+03
== Timing ==
cputime in seconds
prologue : 0.210217E+02
main loop : 0.196376E+02
epilogue : 0.321105E+01
total : 0.438703E+02
cputime/step: 0.613674E+00 ( 32 evalulations, 14 linesearches)
>>> JOB COMPLETED AT Sat Apr 8 09:27:01 2017 <<<
atom: 13 xyz: 2(-) wall time: 8733.2 date: Sat Apr 8 09:27:01 2017
Fixed ion positions: 14 15 16 17 18 19 20
Total PSPW energy : -0.1023372601E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1023372601E+03
== Timing ==
cputime in seconds
prologue : 0.210200E+02
main loop : 0.196446E+02
epilogue : 0.330118E+01
total : 0.439657E+02
cputime/step: 0.613893E+00 ( 32 evalulations, 14 linesearches)
>>> JOB COMPLETED AT Sat Apr 8 09:27:48 2017 <<<
atom: 13 xyz: 3(+) wall time: 8779.7 date: Sat Apr 8 09:27:48 2017
Fixed ion positions: 14 15 16 17 18 19 20
Total PSPW energy : -0.1023372522E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1023372522E+03
== Timing ==
cputime in seconds
prologue : 0.210207E+02
main loop : 0.208104E+02
epilogue : 0.395135E+01
total : 0.457825E+02
cputime/step: 0.612072E+00 ( 34 evalulations, 15 linesearches)
>>> JOB COMPLETED AT Sat Apr 8 09:28:36 2017 <<<
atom: 13 xyz: 3(-) wall time: 8828.3 date: Sat Apr 8 09:28:36 2017
Fixed ion positions: 14 15 16 17 18 19 20
Total PSPW energy : -0.1023372518E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1023372518E+03
== Timing ==
cputime in seconds
prologue : 0.210236E+02
main loop : 0.208121E+02
epilogue : 0.310351E+01
total : 0.449393E+02
cputime/step: 0.612121E+00 ( 34 evalulations, 15 linesearches)
>>> JOB COMPLETED AT Sat Apr 8 09:29:24 2017 <<<
atom: 14 xyz: 1(+) wall time: 8875.7 date: Sat Apr 8 09:29:24 2017
Fixed ion positions: 15 16 17 18 19 20
Total PSPW energy : -0.1023372494E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1023372494E+03
== Timing ==
cputime in seconds
prologue : 0.210186E+02
main loop : 0.208318E+02
epilogue : 0.322378E+01
total : 0.450742E+02
cputime/step: 0.612701E+00 ( 34 evalulations, 15 linesearches)
>>> JOB COMPLETED AT Sat Apr 8 09:30:12 2017 <<<
atom: 14 xyz: 1(-) wall time: 8923.7 date: Sat Apr 8 09:30:12 2017
Fixed ion positions: 15 16 17 18 19 20
Total PSPW energy : -0.1023372503E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1023372503E+03
== Timing ==
cputime in seconds
prologue : 0.222185E+02
main loop : 0.208032E+02
epilogue : 0.325812E+01
total : 0.462798E+02
cputime/step: 0.611858E+00 ( 34 evalulations, 15 linesearches)
>>> JOB COMPLETED AT Sat Apr 8 09:31:01 2017 <<<
atom: 14 xyz: 2(+) wall time: 8972.8 date: Sat Apr 8 09:31:01 2017
Fixed ion positions: 15 16 17 18 19 20
Total PSPW energy : -0.1023372626E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1023372626E+03
== Timing ==
cputime in seconds
prologue : 0.210316E+02
main loop : 0.197085E+02
epilogue : 0.312907E+01
total : 0.438691E+02
cputime/step: 0.615890E+00 ( 32 evalulations, 14 linesearches)
>>> JOB COMPLETED AT Sat Apr 8 09:31:48 2017 <<<
atom: 14 xyz: 2(-) wall time: 9019.5 date: Sat Apr 8 09:31:48 2017
Fixed ion positions: 15 16 17 18 19 20
Total PSPW energy : -0.1023372621E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1023372621E+03
== Timing ==
cputime in seconds
prologue : 0.217709E+02
main loop : 0.196343E+02
epilogue : 0.323831E+01
total : 0.446435E+02
cputime/step: 0.613571E+00 ( 32 evalulations, 14 linesearches)
>>> JOB COMPLETED AT Sat Apr 8 09:32:35 2017 <<<
atom: 14 xyz: 3(+) wall time: 9066.9 date: Sat Apr 8 09:32:35 2017
Fixed ion positions: 15 16 17 18 19 20
Total PSPW energy : -0.1023372631E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1023372631E+03
== Timing ==
cputime in seconds
prologue : 0.216149E+02
main loop : 0.196379E+02
epilogue : 0.309597E+01
total : 0.443488E+02
cputime/step: 0.613685E+00 ( 32 evalulations, 14 linesearches)
>>> JOB COMPLETED AT Sat Apr 8 09:33:22 2017 <<<
atom: 14 xyz: 3(-) wall time: 9114.3 date: Sat Apr 8 09:33:22 2017
Fixed ion positions: 15 16 17 18 19 20
Total PSPW energy : -0.1023372624E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1023372624E+03
== Timing ==
cputime in seconds
prologue : 0.210390E+02
main loop : 0.196799E+02
epilogue : 0.321148E+01
total : 0.439303E+02
cputime/step: 0.614997E+00 ( 32 evalulations, 14 linesearches)
>>> JOB COMPLETED AT Sat Apr 8 09:34:09 2017 <<<
atom: 15 xyz: 1(+) wall time: 9161.2 date: Sat Apr 8 09:34:09 2017
Fixed ion positions: 16 17 18 19 20
Total PSPW energy : -0.1023372463E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1023372463E+03
== Timing ==
cputime in seconds
prologue : 0.210309E+02
main loop : 0.196388E+02
epilogue : 0.356736E+01
total : 0.442371E+02
cputime/step: 0.613714E+00 ( 32 evalulations, 14 linesearches)
>>> JOB COMPLETED AT Sat Apr 8 09:34:57 2017 <<<
atom: 15 xyz: 1(-) wall time: 9209.2 date: Sat Apr 8 09:34:57 2017
Fixed ion positions: 16 17 18 19 20
Total PSPW energy : -0.1023372473E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1023372473E+03
== Timing ==
cputime in seconds
prologue : 0.222001E+02
main loop : 0.196616E+02
epilogue : 0.344138E+01
total : 0.453031E+02
cputime/step: 0.614426E+00 ( 32 evalulations, 14 linesearches)
>>> JOB COMPLETED AT Sat Apr 8 09:35:47 2017 <<<
atom: 15 xyz: 2(+) wall time: 9258.9 date: Sat Apr 8 09:35:47 2017
Fixed ion positions: 16 17 18 19 20
Total PSPW energy : -0.1023372594E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1023372594E+03
== Timing ==
cputime in seconds
prologue : 0.210324E+02
main loop : 0.184552E+02
epilogue : 0.312793E+01
total : 0.426155E+02
cputime/step: 0.615173E+00 ( 30 evalulations, 13 linesearches)
>>> JOB COMPLETED AT Sat Apr 8 09:36:33 2017 <<<
atom: 15 xyz: 2(-) wall time: 9305.1 date: Sat Apr 8 09:36:33 2017
Fixed ion positions: 16 17 18 19 20
Total PSPW energy : -0.1023372607E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1023372607E+03
== Timing ==
cputime in seconds
prologue : 0.210357E+02
main loop : 0.196343E+02
epilogue : 0.323729E+01
total : 0.439073E+02
cputime/step: 0.613571E+00 ( 32 evalulations, 14 linesearches)
>>> JOB COMPLETED AT Sat Apr 8 09:37:20 2017 <<<
atom: 15 xyz: 3(+) wall time: 9352.2 date: Sat Apr 8 09:37:20 2017
Fixed ion positions: 16 17 18 19 20
Total PSPW energy : -0.1023372630E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1023372630E+03
== Timing ==
cputime in seconds
prologue : 0.210331E+02
main loop : 0.185149E+02
epilogue : 0.315491E+01
total : 0.427028E+02
cputime/step: 0.617162E+00 ( 30 evalulations, 13 linesearches)
>>> JOB COMPLETED AT Sat Apr 8 09:38:06 2017 <<<
atom: 15 xyz: 3(-) wall time: 9397.7 date: Sat Apr 8 09:38:06 2017
Fixed ion positions: 16 17 18 19 20
Total PSPW energy : -0.1023372631E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1023372631E+03
== Timing ==
cputime in seconds
prologue : 0.210390E+02
main loop : 0.184808E+02
epilogue : 0.314350E+01
total : 0.426633E+02
cputime/step: 0.616026E+00 ( 30 evalulations, 13 linesearches)
>>> JOB COMPLETED AT Sat Apr 8 09:38:51 2017 <<<
atom: 16 xyz: 1(+) wall time: 9443.4 date: Sat Apr 8 09:38:52 2017
Fixed ion positions: 17 18 19 20
Total PSPW energy : -0.1023372615E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1023372615E+03
== Timing ==
cputime in seconds
prologue : 0.210368E+02
main loop : 0.189686E+02
epilogue : 0.320741E+01
total : 0.432127E+02
cputime/step: 0.611889E+00 ( 31 evalulations, 13 linesearches)
>>> JOB COMPLETED AT Sat Apr 8 09:39:38 2017 <<<
atom: 16 xyz: 1(-) wall time: 9490.3 date: Sat Apr 8 09:39:38 2017
Fixed ion positions: 17 18 19 20
Total PSPW energy : -0.1023372615E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1023372615E+03
== Timing ==
cputime in seconds
prologue : 0.225801E+02
main loop : 0.184547E+02
epilogue : 0.320949E+01
total : 0.442442E+02
cputime/step: 0.615156E+00 ( 30 evalulations, 13 linesearches)
>>> JOB COMPLETED AT Sat Apr 8 09:40:26 2017 <<<
atom: 16 xyz: 2(+) wall time: 9537.7 date: Sat Apr 8 09:40:26 2017
Fixed ion positions: 17 18 19 20
Total PSPW energy : -0.1023372542E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1023372542E+03
== Timing ==
cputime in seconds
prologue : 0.210296E+02
main loop : 0.196700E+02
epilogue : 0.318497E+01
total : 0.438845E+02
cputime/step: 0.614687E+00 ( 32 evalulations, 14 linesearches)
>>> JOB COMPLETED AT Sat Apr 8 09:41:13 2017 <<<
atom: 16 xyz: 2(-) wall time: 9584.8 date: Sat Apr 8 09:41:13 2017
Fixed ion positions: 17 18 19 20
Total PSPW energy : -0.1023372565E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1023372565E+03
== Timing ==
cputime in seconds
prologue : 0.210224E+02
main loop : 0.197254E+02
epilogue : 0.324651E+01
total : 0.439943E+02
cputime/step: 0.616420E+00 ( 32 evalulations, 14 linesearches)
>>> JOB COMPLETED AT Sat Apr 8 09:42:00 2017 <<<
atom: 16 xyz: 3(+) wall time: 9631.9 date: Sat Apr 8 09:42:00 2017
Fixed ion positions: 17 18 19 20
Total PSPW energy : -0.1023372531E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1023372531E+03
== Timing ==
cputime in seconds
prologue : 0.210190E+02
main loop : 0.197215E+02
epilogue : 0.322386E+01
total : 0.439643E+02
cputime/step: 0.616296E+00 ( 32 evalulations, 14 linesearches)
>>> JOB COMPLETED AT Sat Apr 8 09:42:47 2017 <<<
atom: 16 xyz: 3(-) wall time: 9678.6 date: Sat Apr 8 09:42:47 2017
Fixed ion positions: 17 18 19 20
Total PSPW energy : -0.1023372537E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1023372537E+03
== Timing ==
cputime in seconds
prologue : 0.210310E+02
main loop : 0.196602E+02
epilogue : 0.345834E+01
total : 0.441496E+02
cputime/step: 0.614381E+00 ( 32 evalulations, 14 linesearches)
>>> JOB COMPLETED AT Sat Apr 8 09:43:34 2017 <<<
atom: 17 xyz: 1(+) wall time: 9725.8 date: Sat Apr 8 09:43:34 2017
Fixed ion positions: 18 19 20
Total PSPW energy : -0.1023372614E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1023372614E+03
== Timing ==
cputime in seconds
prologue : 0.210255E+02
main loop : 0.203434E+02
epilogue : 0.331820E+01
total : 0.446871E+02
cputime/step: 0.635731E+00 ( 32 evalulations, 14 linesearches)
>>> JOB COMPLETED AT Sat Apr 8 09:44:22 2017 <<<
atom: 17 xyz: 1(-) wall time: 9773.4 date: Sat Apr 8 09:44:22 2017
Fixed ion positions: 18 19 20
Total PSPW energy : -0.1023372613E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1023372613E+03
== Timing ==
cputime in seconds
prologue : 0.212917E+02
main loop : 0.196424E+02
epilogue : 0.358351E+01
total : 0.445177E+02
cputime/step: 0.613827E+00 ( 32 evalulations, 14 linesearches)
>>> JOB COMPLETED AT Sat Apr 8 09:45:09 2017 <<<
atom: 17 xyz: 2(+) wall time: 9820.7 date: Sat Apr 8 09:45:09 2017
Fixed ion positions: 18 19 20
Total PSPW energy : -0.1023372580E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1023372580E+03
== Timing ==
cputime in seconds
prologue : 0.213186E+02
main loop : 0.196369E+02
epilogue : 0.376472E+01
total : 0.447203E+02
cputime/step: 0.613654E+00 ( 32 evalulations, 14 linesearches)
>>> JOB COMPLETED AT Sat Apr 8 09:46:00 2017 <<<
atom: 17 xyz: 2(-) wall time: 9871.9 date: Sat Apr 8 09:46:00 2017
Fixed ion positions: 18 19 20
Total PSPW energy : -0.1023372584E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1023372584E+03
== Timing ==
cputime in seconds
prologue : 0.210201E+02
main loop : 0.208848E+02
epilogue : 0.332620E+01
total : 0.452311E+02
cputime/step: 0.614258E+00 ( 34 evalulations, 15 linesearches)
>>> JOB COMPLETED AT Sat Apr 8 09:46:48 2017 <<<
atom: 17 xyz: 3(+) wall time: 9920.3 date: Sat Apr 8 09:46:48 2017
Fixed ion positions: 18 19 20
Total PSPW energy : -0.1023372541E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1023372541E+03
== Timing ==
cputime in seconds
prologue : 0.210346E+02
main loop : 0.208221E+02
epilogue : 0.324578E+01
total : 0.451025E+02
cputime/step: 0.612416E+00 ( 34 evalulations, 15 linesearches)
>>> JOB COMPLETED AT Sat Apr 8 09:47:37 2017 <<<
atom: 17 xyz: 3(-) wall time: 9968.7 date: Sat Apr 8 09:47:37 2017
Fixed ion positions: 18 19 20
Total PSPW energy : -0.1023372557E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1023372557E+03
== Timing ==
cputime in seconds
prologue : 0.210793E+02
main loop : 0.207917E+02
epilogue : 0.331424E+01
total : 0.451852E+02
cputime/step: 0.611519E+00 ( 34 evalulations, 15 linesearches)
>>> JOB COMPLETED AT Sat Apr 8 09:48:25 2017 <<<
atom: 18 xyz: 1(+) wall time: 10016.8 date: Sat Apr 8 09:48:25 2017
Fixed ion positions: 19 20
Total PSPW energy : -0.1023372611E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1023372611E+03
== Timing ==
cputime in seconds
prologue : 0.210195E+02
main loop : 0.172990E+02
epilogue : 0.314954E+01
total : 0.414680E+02
cputime/step: 0.617821E+00 ( 28 evalulations, 12 linesearches)
>>> JOB COMPLETED AT Sat Apr 8 09:49:09 2017 <<<
atom: 18 xyz: 1(-) wall time: 10061.2 date: Sat Apr 8 09:49:09 2017
Fixed ion positions: 19 20
Total PSPW energy : -0.1023372623E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1023372623E+03
== Timing ==
cputime in seconds
prologue : 0.213640E+02
main loop : 0.184849E+02
epilogue : 0.323912E+01
total : 0.430880E+02
cputime/step: 0.616164E+00 ( 30 evalulations, 13 linesearches)
>>> JOB COMPLETED AT Sat Apr 8 09:49:55 2017 <<<
atom: 18 xyz: 2(+) wall time: 10107.4 date: Sat Apr 8 09:49:56 2017
Fixed ion positions: 19 20
Total PSPW energy : -0.1023372593E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1023372593E+03
== Timing ==
cputime in seconds
prologue : 0.210296E+02
main loop : 0.173235E+02
epilogue : 0.317653E+01
total : 0.415296E+02
cputime/step: 0.618695E+00 ( 28 evalulations, 12 linesearches)
>>> JOB COMPLETED AT Sat Apr 8 09:50:40 2017 <<<
atom: 18 xyz: 2(-) wall time: 10151.9 date: Sat Apr 8 09:50:40 2017
Fixed ion positions: 19 20
Total PSPW energy : -0.1023372591E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1023372591E+03
== Timing ==
cputime in seconds
prologue : 0.210385E+02
main loop : 0.172718E+02
epilogue : 0.324515E+01
total : 0.415554E+02
cputime/step: 0.616849E+00 ( 28 evalulations, 12 linesearches)
>>> JOB COMPLETED AT Sat Apr 8 09:51:25 2017 <<<
atom: 18 xyz: 3(+) wall time: 10197.2 date: Sat Apr 8 09:51:25 2017
Fixed ion positions: 19 20
Total PSPW energy : -0.1023372529E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1023372529E+03
== Timing ==
cputime in seconds
prologue : 0.210351E+02
main loop : 0.197305E+02
epilogue : 0.350650E+01
total : 0.442721E+02
cputime/step: 0.616577E+00 ( 32 evalulations, 14 linesearches)
>>> JOB COMPLETED AT Sat Apr 8 09:52:13 2017 <<<
atom: 18 xyz: 3(-) wall time: 10244.6 date: Sat Apr 8 09:52:13 2017
Fixed ion positions: 19 20
Total PSPW energy : -0.1023372544E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1023372544E+03
== Timing ==
cputime in seconds
prologue : 0.210169E+02
main loop : 0.198254E+02
epilogue : 0.348267E+01
total : 0.443250E+02
cputime/step: 0.619544E+00 ( 32 evalulations, 14 linesearches)
>>> JOB COMPLETED AT Sat Apr 8 09:53:01 2017 <<<
atom: 19 xyz: 1(+) wall time: 10292.8 date: Sat Apr 8 09:53:01 2017
Fixed ion positions: 20
Total PSPW energy : -0.1023372623E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1023372623E+03
== Timing ==
cputime in seconds
prologue : 0.210265E+02
main loop : 0.184520E+02
epilogue : 0.330272E+01
total : 0.427813E+02
cputime/step: 0.615068E+00 ( 30 evalulations, 13 linesearches)
>>> JOB COMPLETED AT Sat Apr 8 09:53:47 2017 <<<
atom: 19 xyz: 1(-) wall time: 10339.3 date: Sat Apr 8 09:53:47 2017
Fixed ion positions: 20
Total PSPW energy : -0.1023372633E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1023372633E+03
== Timing ==
cputime in seconds
prologue : 0.212484E+02
main loop : 0.184551E+02
epilogue : 0.331515E+01
total : 0.430186E+02
cputime/step: 0.615169E+00 ( 30 evalulations, 13 linesearches)
>>> JOB COMPLETED AT Sat Apr 8 09:54:33 2017 <<<
atom: 19 xyz: 2(+) wall time: 10385.3 date: Sat Apr 8 09:54:33 2017
Fixed ion positions: 20
Total PSPW energy : -0.1023372583E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1023372583E+03
== Timing ==
cputime in seconds
prologue : 0.210685E+02
main loop : 0.196427E+02
epilogue : 0.333831E+01
total : 0.440495E+02
cputime/step: 0.613833E+00 ( 32 evalulations, 14 linesearches)
>>> JOB COMPLETED AT Sat Apr 8 09:55:20 2017 <<<
atom: 19 xyz: 2(-) wall time: 10432.2 date: Sat Apr 8 09:55:20 2017
Fixed ion positions: 20
Total PSPW energy : -0.1023372580E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1023372580E+03
== Timing ==
cputime in seconds
prologue : 0.211306E+02
main loop : 0.199920E+02
epilogue : 0.332882E+01
total : 0.444514E+02
cputime/step: 0.624750E+00 ( 32 evalulations, 14 linesearches)
>>> JOB COMPLETED AT Sat Apr 8 09:56:08 2017 <<<
atom: 19 xyz: 3(+) wall time: 10479.6 date: Sat Apr 8 09:56:08 2017
Fixed ion positions: 20
Total PSPW energy : -0.1023372506E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1023372506E+03
== Timing ==
cputime in seconds
prologue : 0.210328E+02
main loop : 0.208010E+02
epilogue : 0.360857E+01
total : 0.454423E+02
cputime/step: 0.611793E+00 ( 34 evalulations, 15 linesearches)
>>> JOB COMPLETED AT Sat Apr 8 09:56:56 2017 <<<
atom: 19 xyz: 3(-) wall time: 10527.8 date: Sat Apr 8 09:56:56 2017
Fixed ion positions: 20
Total PSPW energy : -0.1023372491E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1023372491E+03
== Timing ==
cputime in seconds
prologue : 0.210255E+02
main loop : 0.207918E+02
epilogue : 0.328373E+01
total : 0.451010E+02
cputime/step: 0.611524E+00 ( 34 evalulations, 15 linesearches)
>>> JOB COMPLETED AT Sat Apr 8 09:57:44 2017 <<<
atom: 20 xyz: 1(+) wall time: 10575.7 date: Sat Apr 8 09:57:44 2017
Total PSPW energy : -0.1023372466E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1023372466E+03
== Timing ==
cputime in seconds
prologue : 0.210411E+02
main loop : 0.208304E+02
epilogue : 0.330862E+01
total : 0.451801E+02
cputime/step: 0.612659E+00 ( 34 evalulations, 15 linesearches)
>>> JOB COMPLETED AT Sat Apr 8 09:58:35 2017 <<<
atom: 20 xyz: 1(-) wall time: 10627.0 date: Sat Apr 8 09:58:35 2017
Total PSPW energy : -0.1023372462E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1023372462E+03
== Timing ==
cputime in seconds
prologue : 0.212672E+02
main loop : 0.208348E+02
epilogue : 0.358780E+01
total : 0.456898E+02
cputime/step: 0.612788E+00 ( 34 evalulations, 15 linesearches)
>>> JOB COMPLETED AT Sat Apr 8 09:59:24 2017 <<<
atom: 20 xyz: 2(+) wall time: 10675.6 date: Sat Apr 8 09:59:24 2017
Total PSPW energy : -0.1023372622E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1023372622E+03
== Timing ==
cputime in seconds
prologue : 0.210313E+02
main loop : 0.184718E+02
epilogue : 0.316641E+01
total : 0.426696E+02
cputime/step: 0.615728E+00 ( 30 evalulations, 13 linesearches)
>>> JOB COMPLETED AT Sat Apr 8 10:00:09 2017 <<<
atom: 20 xyz: 2(-) wall time: 10721.2 date: Sat Apr 8 10:00:09 2017
Total PSPW energy : -0.1023372625E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1023372625E+03
== Timing ==
cputime in seconds
prologue : 0.210191E+02
main loop : 0.184490E+02
epilogue : 0.314999E+01
total : 0.426181E+02
cputime/step: 0.614967E+00 ( 30 evalulations, 13 linesearches)
>>> JOB COMPLETED AT Sat Apr 8 10:00:55 2017 <<<
atom: 20 xyz: 3(+) wall time: 10766.7 date: Sat Apr 8 10:00:55 2017
Total PSPW energy : -0.1023372622E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1023372622E+03
== Timing ==
cputime in seconds
prologue : 0.210242E+02
main loop : 0.189985E+02
epilogue : 0.321333E+01
total : 0.432361E+02
cputime/step: 0.612856E+00 ( 31 evalulations, 13 linesearches)
>>> JOB COMPLETED AT Sat Apr 8 10:01:41 2017 <<<
atom: 20 xyz: 3(-) wall time: 10812.7 date: Sat Apr 8 10:01:41 2017
Total PSPW energy : -0.1023372612E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1023372612E+03
== Timing ==
cputime in seconds
prologue : 0.210257E+02
main loop : 0.189526E+02
epilogue : 0.331592E+01
total : 0.432943E+02
cputime/step: 0.611375E+00 ( 31 evalulations, 13 linesearches)
>>> JOB COMPLETED AT Sat Apr 8 10:02:28 2017 <<<
finite difference hessian delta = 1.00000000000000002E-002
1 2 3 4 5 6 7 8
1 0.4224 -0.0332 -0.0049 -0.0914 -0.0262 -0.0086 0.0093 -0.0002
2 -0.0332 0.4716 -0.0074 -0.0350 -0.1390 -0.0178 -0.0069 -0.0353
3 -0.0049 -0.0074 0.5605 -0.0061 -0.0113 -0.0740 0.0154 0.0202
4 -0.0914 -0.0350 -0.0061 0.5474 -0.0449 -0.0349 -0.0846 0.0163
5 -0.0262 -0.1390 -0.0113 -0.0449 0.4158 0.0270 0.0064 -0.1119
6 -0.0086 -0.0178 -0.0740 -0.0349 0.0270 0.5071 -0.0072 0.0462
7 0.0093 -0.0069 0.0154 -0.0846 0.0064 -0.0072 0.7670 -0.1810
8 -0.0002 -0.0353 0.0202 0.0163 -0.1119 0.0462 -0.1810 0.4369
9 0.0095 0.0092 0.0062 -0.0171 0.0435 -0.1299 -0.1069 -0.1454
10 -0.0055 -0.0017 -0.0020 -0.0209 0.0210 -0.0076 -0.4765 0.1981
11 0.0007 0.0008 -0.0001 0.0371 -0.0121 0.0068 0.1975 -0.1920
12 -0.0009 0.0024 0.0009 -0.0250 0.0173 0.0067 -0.0019 0.0161
13 -0.0000 -0.0006 -0.0000 0.0081 -0.0028 -0.0006 -0.1992 -0.0160
14 -0.0001 -0.0009 0.0040 -0.0193 -0.0066 0.0266 -0.0140 -0.1067
15 -0.0003 0.0006 -0.0032 0.0198 0.0155 -0.0272 0.1100 0.0854
16 -0.1463 0.0216 0.0022 -0.0141 -0.0076 -0.0021 0.0034 -0.0044
17 0.0068 -0.0698 0.0008 -0.0300 -0.0018 0.0004 -0.0055 0.0001
18 -0.0066 0.0007 -0.0708 -0.0033 -0.0014 -0.0008 0.0033 -0.0004
19 -0.0232 0.0131 0.0318 -0.0020 -0.0008 0.0013 0.0002 -0.0021
20 0.0083 0.0046 0.0028 -0.0005 0.0019 0.0032 -0.0138 0.0069
21 0.0162 0.0025 0.0033 0.0004 0.0010 0.0017 0.0018 0.0015
22 0.0013 -0.0008 0.0001 -0.0007 -0.0008 0.0007 0.0005 -0.0003
23 -0.0002 -0.0003 -0.0005 -0.0016 -0.0010 0.0003 0.0040 -0.0026
24 -0.0010 -0.0009 -0.0056 0.0021 -0.0007 -0.0001 -0.0020 0.0005
25 -0.0006 -0.0012 -0.0011 -0.0038 -0.0001 0.0001 0.0042 -0.0022
26 -0.0027 -0.0040 -0.0034 -0.0015 -0.0016 -0.0005 0.0103 -0.0070
27 0.0025 -0.0024 -0.0001 0.0032 0.0000 -0.0018 -0.0058 0.0065
28 -0.0254 -0.0414 -0.0069 -0.0058 0.0012 -0.0004 -0.0020 0.0013
29 -0.0157 -0.0120 -0.0026 -0.0019 -0.0000 -0.0009 0.0004 -0.0006
30 -0.0056 -0.0084 0.0010 -0.0014 -0.0005 0.0009 -0.0010 0.0006
31 -0.0649 0.0305 0.0671 -0.0022 -0.0060 -0.0114 -0.0001 0.0010
32 0.0305 -0.0840 -0.0862 0.0063 -0.0124 -0.0214 0.0003 -0.0003
33 0.0642 -0.0821 -0.2375 0.0002 0.0014 -0.0069 -0.0004 0.0002
34 -0.0633 0.0440 -0.0535 -0.0027 -0.0093 0.0083 -0.0026 -0.0004
35 0.0427 -0.1341 0.1120 0.0049 -0.0234 0.0189 -0.0030 0.0002
36 -0.0500 0.1102 -0.1848 0.0008 -0.0058 0.0001 -0.0010 -0.0019
37 -0.0020 -0.0075 -0.0129 -0.0626 0.0256 0.0549 -0.0013 -0.0039
38 0.0100 -0.0127 -0.0218 0.0269 -0.0758 -0.0818 -0.0063 0.0022
39 0.0026 -0.0023 -0.0065 0.0576 -0.0806 -0.2472 0.0056 -0.0059
40 -0.0171 0.0003 0.0007 -0.2903 0.0400 0.0074 -0.0117 0.0012
41 -0.0235 -0.0026 0.0006 0.0363 -0.0482 0.0002 0.0192 -0.0052
42 -0.0050 -0.0008 -0.0052 0.0055 0.0003 -0.0488 -0.0212 0.0003
43 -0.0014 0.0019 0.0005 -0.0032 0.0042 -0.0033 -0.0187 0.0108
44 0.0011 -0.0010 0.0008 0.0012 -0.0039 0.0005 -0.0080 -0.0009
45 -0.0013 -0.0006 0.0000 -0.0005 -0.0021 0.0001 0.0121 -0.0159
46 -0.0004 0.0004 0.0005 -0.0043 0.0018 0.0016 0.0113 -0.0179
47 0.0011 0.0017 -0.0003 0.0008 0.0046 -0.0017 -0.0020 -0.0051
48 -0.0013 -0.0022 -0.0007 0.0017 -0.0039 0.0040 -0.0083 0.0144
49 -0.0135 0.0178 -0.0216 -0.0008 0.0031 -0.0013 -0.0032 -0.0007
50 -0.0018 -0.0036 -0.0006 -0.0012 -0.0043 0.0011 -0.0019 -0.0004
51 -0.0006 0.0011 -0.0034 -0.0013 0.0031 -0.0012 -0.0029 0.0002
52 0.0008 0.0015 0.0007 0.0010 0.0001 -0.0010 -0.0144 0.0050
53 0.0010 0.0002 0.0007 0.0015 -0.0012 -0.0008 -0.0058 0.0050
54 -0.0015 -0.0010 -0.0017 -0.0019 0.0011 0.0011 0.0157 -0.0104
55 0.0004 -0.0000 0.0016 -0.0003 0.0012 -0.0005 0.0006 0.0003
56 0.0029 -0.0010 0.0013 0.0012 0.0009 0.0003 0.0003 0.0007
57 -0.0023 0.0008 -0.0011 -0.0013 -0.0008 -0.0001 -0.0004 -0.0002
58 0.0022 -0.0001 -0.0004 0.0009 0.0026 -0.0003 -0.0003 0.0011
59 0.0029 -0.0047 -0.0003 0.0001 0.0008 0.0000 -0.0004 0.0005
60 0.0023 0.0014 -0.0015 0.0011 0.0005 -0.0001 0.0001 0.0002
9 10 11 12 13 14 15 16
1 0.0095 -0.0055 0.0007 -0.0009 -0.0000 -0.0001 -0.0003 -0.1463
2 0.0092 -0.0017 0.0008 0.0024 -0.0006 -0.0009 0.0006 0.0216
3 0.0062 -0.0020 -0.0001 0.0009 -0.0000 0.0040 -0.0032 0.0022
4 -0.0171 -0.0209 0.0371 -0.0250 0.0081 -0.0193 0.0198 -0.0141
5 0.0435 0.0210 -0.0121 0.0173 -0.0028 -0.0066 0.0155 -0.0076
6 -0.1299 -0.0076 0.0068 0.0067 -0.0006 0.0266 -0.0272 -0.0021
7 -0.1069 -0.4765 0.1975 -0.0019 -0.1992 -0.0140 0.1100 0.0034
8 -0.1454 0.1981 -0.1920 0.0161 -0.0160 -0.1067 0.0854 -0.0044
9 0.4820 -0.0026 0.0166 -0.0993 0.1147 0.0825 -0.2261 0.0022
10 -0.0026 0.5774 -0.2349 -0.0293 -0.0852 0.0206 0.0351 -0.0038
11 0.0166 -0.2349 0.1923 -0.0188 0.0064 0.0171 -0.0089 -0.0016
12 -0.0993 -0.0293 -0.0188 0.1007 0.0529 -0.0185 0.0052 0.0007
13 0.1147 -0.0852 0.0064 0.0529 0.7095 -0.2247 -0.1238 -0.0013
14 0.0825 0.0206 0.0171 -0.0185 -0.2247 0.3888 -0.3026 -0.0006
15 -0.2261 0.0351 -0.0089 0.0052 -0.1238 -0.3026 0.5195 0.0010
16 0.0022 -0.0038 -0.0016 0.0007 -0.0013 -0.0006 0.0010 0.4184
17 0.0003 0.0012 -0.0016 0.0012 -0.0007 -0.0006 0.0007 -0.0158
18 0.0009 0.0006 -0.0003 -0.0021 0.0007 0.0006 0.0005 0.0428
19 0.0016 -0.0018 0.0002 0.0023 -0.0007 -0.0001 0.0005 -0.0818
20 0.0016 0.0121 -0.0011 -0.0079 0.0040 -0.0007 -0.0018 0.0097
21 -0.0024 0.0029 -0.0011 -0.0026 0.0006 -0.0004 0.0004 0.0101
22 -0.0001 -0.0001 -0.0010 0.0010 -0.0006 -0.0008 0.0011 0.0061
23 0.0002 -0.0031 -0.0004 0.0026 -0.0014 0.0003 0.0010 -0.0029
24 0.0008 0.0027 0.0014 -0.0012 0.0014 0.0005 -0.0005 0.0192
25 0.0006 -0.0069 -0.0047 0.0141 -0.0027 -0.0004 0.0028 0.0086
26 0.0024 -0.0164 0.0022 0.0152 -0.0047 0.0020 0.0024 -0.0012
27 -0.0034 0.0172 0.0059 -0.0139 0.0037 -0.0000 -0.0011 0.0028
28 -0.0015 0.0005 -0.0014 0.0006 0.0003 -0.0011 0.0001 -0.0887
29 -0.0006 -0.0009 -0.0013 0.0005 -0.0009 -0.0005 0.0001 -0.0189
30 -0.0002 0.0015 0.0002 0.0006 0.0009 0.0002 0.0001 -0.0143
31 -0.0001 -0.0027 0.0010 0.0006 -0.0006 0.0010 0.0013 -0.0166
32 -0.0039 -0.0011 -0.0019 -0.0001 -0.0002 -0.0010 -0.0007 -0.0000
33 -0.0020 -0.0005 0.0006 -0.0011 0.0018 -0.0011 -0.0036 -0.0011
34 -0.0016 -0.0022 0.0003 0.0001 -0.0002 -0.0002 0.0002 -0.0142
35 -0.0039 -0.0015 -0.0008 0.0008 0.0009 -0.0004 -0.0013 0.0003
36 -0.0006 0.0009 0.0005 0.0004 -0.0001 0.0003 0.0007 0.0016
37 -0.0082 -0.0046 0.0034 0.0007 -0.0021 0.0013 -0.0003 -0.0019
38 0.0212 0.0013 -0.0025 -0.0024 0.0016 -0.0026 0.0027 0.0032
39 -0.0264 0.0032 0.0009 -0.0019 -0.0019 0.0010 -0.0014 0.0029
40 0.0021 -0.0006 0.0009 -0.0002 -0.0059 0.0009 0.0014 0.0032
41 -0.0056 -0.0006 -0.0018 0.0033 -0.0010 -0.0005 -0.0006 0.0030
42 -0.0014 0.0009 0.0031 -0.0033 0.0028 0.0003 -0.0018 0.0003
43 -0.0071 0.0066 -0.0008 -0.0015 -0.3656 0.1667 0.0145 0.0001
44 -0.0050 -0.0060 0.0001 0.0044 0.1644 -0.1059 0.0315 0.0001
45 0.0030 0.0015 0.0021 -0.0036 0.0177 0.0290 -0.0504 -0.0004
46 0.0131 -0.0052 0.0043 -0.0034 -0.0896 0.0769 -0.0488 -0.0002
47 0.0036 0.0066 -0.0043 -0.0001 0.0800 -0.1950 0.1929 0.0009
48 -0.0173 -0.0058 0.0012 0.0003 -0.0519 0.1950 -0.2317 -0.0013
49 -0.0007 -0.0017 -0.0013 0.0004 -0.0007 -0.0002 -0.0005 -0.0647
50 0.0017 0.0056 -0.0008 0.0034 0.0022 -0.0006 -0.0002 0.0407
51 -0.0005 -0.0017 -0.0011 -0.0026 -0.0003 0.0005 -0.0012 -0.0585
52 0.0022 0.0017 -0.0007 -0.0066 0.0045 0.0004 -0.0032 -0.0003
53 -0.0044 0.0066 -0.0122 -0.0013 0.0041 -0.0016 -0.0013 0.0006
54 0.0034 -0.0151 0.0060 -0.0052 -0.0082 0.0017 0.0038 -0.0001
55 -0.0001 -0.0007 0.0005 -0.0001 0.0000 0.0003 -0.0004 -0.0040
56 -0.0001 0.0008 0.0008 -0.0006 0.0008 0.0004 -0.0010 0.0023
57 0.0001 0.0000 -0.0004 0.0001 -0.0001 -0.0001 0.0004 0.0002
58 -0.0011 -0.0002 0.0008 -0.0009 0.0005 0.0004 -0.0013 -0.0156
59 -0.0003 0.0007 0.0001 -0.0003 0.0005 0.0001 -0.0007 -0.0303
60 0.0002 0.0002 0.0008 -0.0008 0.0004 0.0004 -0.0006 -0.0030
17 18 19 20 21 22 23 24
1 0.0068 -0.0066 -0.0232 0.0083 0.0162 0.0013 -0.0002 -0.0010
2 -0.0698 0.0007 0.0131 0.0046 0.0025 -0.0008 -0.0003 -0.0009
3 0.0008 -0.0708 0.0318 0.0028 0.0033 0.0001 -0.0005 -0.0056
4 -0.0300 -0.0033 -0.0020 -0.0005 0.0004 -0.0007 -0.0016 0.0021
5 -0.0018 -0.0014 -0.0008 0.0019 0.0010 -0.0008 -0.0010 -0.0007
6 0.0004 -0.0008 0.0013 0.0032 0.0017 0.0007 0.0003 -0.0001
7 -0.0055 0.0033 0.0002 -0.0138 0.0018 0.0005 0.0040 -0.0020
8 0.0001 -0.0004 -0.0021 0.0069 0.0015 -0.0003 -0.0026 0.0005
9 0.0003 0.0009 0.0016 0.0016 -0.0024 -0.0001 0.0002 0.0008
10 0.0012 0.0006 -0.0018 0.0121 0.0029 -0.0001 -0.0031 0.0027
11 -0.0016 -0.0003 0.0002 -0.0011 -0.0011 -0.0010 -0.0004 0.0014
12 0.0012 -0.0021 0.0023 -0.0079 -0.0026 0.0010 0.0026 -0.0012
13 -0.0007 0.0007 -0.0007 0.0040 0.0006 -0.0006 -0.0014 0.0014
14 -0.0006 0.0006 -0.0001 -0.0007 -0.0004 -0.0008 0.0003 0.0005
15 0.0007 0.0005 0.0005 -0.0018 0.0004 0.0011 0.0010 -0.0005
16 -0.0158 0.0428 -0.0818 0.0097 0.0101 0.0061 -0.0029 0.0192
17 0.5136 -0.0833 0.0128 -0.0786 -0.0205 -0.0137 0.0039 0.0234
18 -0.0833 0.4972 0.0159 -0.0195 -0.1129 0.0230 0.0005 -0.0421
19 0.0128 0.0159 0.3065 0.0709 -0.1854 -0.1399 -0.0973 0.1440
20 -0.0786 -0.0195 0.0709 0.6470 -0.1934 -0.0903 -0.2661 0.2407
21 -0.0205 -0.1129 -0.1854 -0.1934 0.6949 0.1450 0.2491 -0.4563
22 -0.0137 0.0230 -0.1399 -0.0903 0.1450 0.1110 0.1079 -0.1787
23 0.0039 0.0005 -0.0973 -0.2661 0.2491 0.1079 0.3390 -0.2952
24 0.0234 -0.0421 0.1440 0.2407 -0.4563 -0.1787 -0.2952 0.4953
25 0.0122 -0.0005 -0.0670 0.0129 0.0267 0.0165 -0.0276 0.0039
26 -0.0232 0.0018 0.0301 -0.2578 -0.0620 -0.0151 -0.0775 0.0430
27 -0.0267 0.0018 0.0249 -0.0176 -0.1121 0.0026 0.0649 0.0026
28 -0.0578 -0.0303 0.0018 0.0032 -0.0004 0.0017 0.0009 0.0025
29 -0.1860 -0.0183 -0.0050 -0.0313 -0.0151 0.0010 -0.0023 -0.0025
30 0.0116 -0.0833 -0.0077 -0.0270 -0.0088 0.0021 -0.0061 -0.0055
31 0.0117 0.0250 -0.0019 -0.0027 -0.0050 -0.0003 0.0003 -0.0008
32 -0.0044 -0.0016 -0.0005 -0.0009 0.0004 -0.0003 -0.0008 0.0007
33 -0.0001 -0.0026 -0.0015 0.0003 -0.0001 0.0007 -0.0007 0.0004
34 0.0180 -0.0231 -0.0002 0.0010 -0.0035 -0.0012 -0.0007 0.0008
35 -0.0039 0.0019 0.0012 -0.0008 0.0011 0.0016 -0.0009 0.0008
36 0.0005 -0.0045 -0.0001 -0.0010 -0.0010 -0.0009 0.0023 -0.0035
37 -0.0004 -0.0003 -0.0021 -0.0027 0.0014 -0.0003 0.0016 0.0004
38 -0.0010 -0.0018 -0.0013 -0.0006 -0.0015 -0.0007 -0.0020 0.0003
39 -0.0016 -0.0020 -0.0014 -0.0022 -0.0007 -0.0002 -0.0007 -0.0023
40 -0.0004 -0.0004 0.0003 -0.0002 -0.0009 -0.0003 0.0002 -0.0010
41 -0.0037 -0.0005 0.0007 -0.0014 -0.0012 -0.0001 -0.0006 -0.0003
42 -0.0004 -0.0011 -0.0005 -0.0009 -0.0002 0.0003 0.0002 -0.0007
43 0.0014 0.0001 0.0002 0.0006 -0.0001 0.0005 0.0011 -0.0012
44 -0.0008 -0.0001 0.0001 0.0002 0.0003 0.0010 -0.0004 0.0006
45 -0.0006 -0.0001 -0.0002 -0.0004 -0.0000 -0.0003 -0.0003 0.0004
46 0.0001 0.0001 -0.0001 0.0000 0.0000 -0.0000 0.0003 -0.0003
47 0.0005 0.0002 0.0006 0.0001 0.0000 0.0006 0.0005 -0.0008
48 -0.0009 -0.0002 -0.0007 0.0003 0.0002 -0.0007 -0.0008 0.0009
49 0.0441 -0.0605 -0.0010 -0.0064 0.0097 -0.0006 0.0003 0.0028
50 -0.1208 0.1019 -0.0047 0.0042 -0.0084 0.0022 -0.0025 -0.0019
51 0.1059 -0.1939 -0.0078 0.0165 -0.0238 0.0017 -0.0011 -0.0035
52 0.0004 0.0003 -0.0049 -0.0073 -0.0054 0.0025 0.0083 -0.0028
53 -0.0003 -0.0000 -0.0148 -0.0259 0.0345 0.0025 0.0032 -0.0064
54 -0.0022 -0.0003 -0.0054 0.0162 0.0019 -0.0010 -0.0148 0.0062
55 -0.0033 0.0108 -0.0006 0.0010 -0.0006 -0.0024 -0.0022 0.0004
56 -0.0284 0.0342 -0.0005 -0.0050 0.0049 0.0004 -0.0007 -0.0005
57 -0.0058 0.0014 -0.0003 -0.0058 -0.0001 0.0020 0.0050 -0.0069
58 0.0033 -0.0004 -0.0008 0.0014 0.0011 -0.0018 -0.0009 0.0014
59 -0.0072 -0.0097 -0.0019 -0.0013 0.0008 -0.0002 -0.0016 0.0001
60 0.0007 -0.0072 -0.0023 -0.0008 0.0002 0.0007 0.0022 -0.0010
25 26 27 28 29 30 31 32
1 -0.0006 -0.0027 0.0025 -0.0254 -0.0157 -0.0056 -0.0649 0.0305
2 -0.0012 -0.0040 -0.0024 -0.0414 -0.0120 -0.0084 0.0305 -0.0840
3 -0.0011 -0.0034 -0.0001 -0.0069 -0.0026 0.0010 0.0671 -0.0862
4 -0.0038 -0.0015 0.0032 -0.0058 -0.0019 -0.0014 -0.0022 0.0063
5 -0.0001 -0.0016 0.0000 0.0012 -0.0000 -0.0005 -0.0060 -0.0124
6 0.0001 -0.0005 -0.0018 -0.0004 -0.0009 0.0009 -0.0114 -0.0214
7 0.0042 0.0103 -0.0058 -0.0020 0.0004 -0.0010 -0.0001 0.0003
8 -0.0022 -0.0070 0.0065 0.0013 -0.0006 0.0006 0.0010 -0.0003
9 0.0006 0.0024 -0.0034 -0.0015 -0.0006 -0.0002 -0.0001 -0.0039
10 -0.0069 -0.0164 0.0172 0.0005 -0.0009 0.0015 -0.0027 -0.0011
11 -0.0047 0.0022 0.0059 -0.0014 -0.0013 0.0002 0.0010 -0.0019
12 0.0141 0.0152 -0.0139 0.0006 0.0005 0.0006 0.0006 -0.0001
13 -0.0027 -0.0047 0.0037 0.0003 -0.0009 0.0009 -0.0006 -0.0002
14 -0.0004 0.0020 -0.0000 -0.0011 -0.0005 0.0002 0.0010 -0.0010
15 0.0028 0.0024 -0.0011 0.0001 0.0001 0.0001 0.0013 -0.0007
16 0.0086 -0.0012 0.0028 -0.0887 -0.0189 -0.0143 -0.0166 -0.0000
17 0.0122 -0.0232 -0.0267 -0.0578 -0.1860 0.0116 0.0117 -0.0044
18 -0.0005 0.0018 0.0018 -0.0303 -0.0183 -0.0833 0.0250 -0.0016
19 -0.0670 0.0301 0.0249 0.0018 -0.0050 -0.0077 -0.0019 -0.0005
20 0.0129 -0.2578 -0.0176 0.0032 -0.0313 -0.0270 -0.0027 -0.0009
21 0.0267 -0.0620 -0.1121 -0.0004 -0.0151 -0.0088 -0.0050 0.0004
22 0.0165 -0.0151 0.0026 0.0017 0.0010 0.0021 -0.0003 -0.0003
23 -0.0276 -0.0775 0.0649 0.0009 -0.0023 -0.0061 0.0003 -0.0008
24 0.0039 0.0430 0.0026 0.0025 -0.0025 -0.0055 -0.0008 0.0007
25 0.1222 0.0333 -0.1337 0.0024 0.0010 0.0018 -0.0013 -0.0002
26 0.0333 0.4446 -0.0935 0.0012 -0.0065 -0.0070 -0.0024 -0.0014
27 -0.1337 -0.0935 0.3695 0.0024 -0.0062 -0.0021 0.0008 -0.0005
28 0.0024 0.0012 0.0024 0.5108 0.0728 0.1466 -0.0004 0.0005
29 0.0010 -0.0065 -0.0062 0.0728 0.4137 -0.1488 0.0015 -0.0040
30 0.0018 -0.0070 -0.0021 0.1466 -0.1488 0.4541 0.0004 -0.0023
31 -0.0013 -0.0024 0.0008 -0.0004 0.0015 0.0004 0.0820 -0.0319
32 -0.0002 -0.0014 -0.0005 0.0005 -0.0040 -0.0023 -0.0319 0.0967
33 0.0011 0.0002 0.0001 0.0024 -0.0022 -0.0020 -0.0728 0.0953
34 -0.0020 -0.0021 0.0002 -0.0005 0.0013 -0.0002 -0.0020 -0.0058
35 0.0012 -0.0023 0.0001 0.0009 -0.0036 0.0004 -0.0039 0.0046
36 0.0007 -0.0004 -0.0008 -0.0021 0.0017 -0.0007 -0.0077 0.0156
37 0.0010 0.0038 0.0034 -0.0010 0.0001 0.0006 -0.0018 -0.0015
38 -0.0022 -0.0037 -0.0007 0.0014 0.0005 -0.0005 -0.0014 -0.0012
39 -0.0023 -0.0011 -0.0027 0.0016 0.0003 -0.0001 0.0004 0.0014
40 -0.0007 0.0004 0.0000 0.0005 0.0016 0.0003 -0.0013 0.0010
41 -0.0007 -0.0019 0.0004 -0.0003 0.0003 -0.0003 0.0012 0.0002
42 -0.0001 0.0003 -0.0006 -0.0001 -0.0001 0.0003 0.0005 0.0001
43 0.0013 0.0020 -0.0020 0.0002 0.0012 0.0005 -0.0006 0.0002
44 -0.0006 -0.0013 0.0008 0.0001 -0.0004 0.0002 0.0004 -0.0005
45 -0.0003 -0.0002 0.0004 -0.0006 -0.0007 -0.0004 -0.0001 -0.0005
46 0.0001 0.0008 -0.0003 -0.0001 0.0002 0.0001 -0.0003 -0.0000
47 0.0012 0.0004 -0.0009 0.0006 0.0007 0.0004 0.0003 0.0003
48 -0.0013 -0.0011 0.0016 -0.0009 -0.0012 -0.0005 0.0000 -0.0006
49 -0.0006 0.0003 -0.0019 -0.0026 -0.0088 0.0069 0.0011 -0.0003
50 0.0012 -0.0070 0.0006 0.0047 -0.0309 0.0231 -0.0004 -0.0005
51 0.0023 0.0007 -0.0030 0.0018 -0.0001 0.0015 0.0001 -0.0004
52 -0.0689 -0.0477 0.1092 -0.0013 0.0004 0.0014 -0.0001 -0.0003
53 -0.0372 -0.0895 0.0814 -0.0004 0.0030 0.0020 -0.0006 0.0003
54 0.1052 0.1012 -0.2538 0.0007 -0.0015 -0.0040 0.0003 -0.0002
55 -0.0001 -0.0010 0.0008 -0.0462 -0.0226 -0.0051 0.0002 0.0001
56 -0.0003 0.0023 0.0005 -0.0066 -0.1155 0.1365 0.0007 -0.0006
57 0.0016 0.0015 -0.0026 -0.0367 0.1681 -0.3099 -0.0004 0.0003
58 -0.0009 0.0025 0.0011 -0.3722 -0.0045 -0.1326 0.0006 -0.0000
59 0.0001 -0.0000 -0.0001 0.0109 -0.0491 0.0246 0.0005 -0.0008
60 -0.0001 0.0028 -0.0004 -0.0916 0.0186 -0.0598 0.0000 -0.0002
33 34 35 36 37 38 39 40
1 0.0642 -0.0633 0.0427 -0.0500 -0.0020 0.0100 0.0026 -0.0171
2 -0.0821 0.0440 -0.1341 0.1102 -0.0075 -0.0127 -0.0023 0.0003
3 -0.2375 -0.0535 0.1120 -0.1848 -0.0129 -0.0218 -0.0065 0.0007
4 0.0002 -0.0027 0.0049 0.0008 -0.0626 0.0269 0.0576 -0.2903
5 0.0014 -0.0093 -0.0234 -0.0058 0.0256 -0.0758 -0.0806 0.0400
6 -0.0069 0.0083 0.0189 0.0001 0.0549 -0.0818 -0.2472 0.0074
7 -0.0004 -0.0026 -0.0030 -0.0010 -0.0013 -0.0063 0.0056 -0.0117
8 0.0002 -0.0004 0.0002 -0.0019 -0.0039 0.0022 -0.0059 0.0012
9 -0.0020 -0.0016 -0.0039 -0.0006 -0.0082 0.0212 -0.0264 0.0021
10 -0.0005 -0.0022 -0.0015 0.0009 -0.0046 0.0013 0.0032 -0.0006
11 0.0006 0.0003 -0.0008 0.0005 0.0034 -0.0025 0.0009 0.0009
12 -0.0011 0.0001 0.0008 0.0004 0.0007 -0.0024 -0.0019 -0.0002
13 0.0018 -0.0002 0.0009 -0.0001 -0.0021 0.0016 -0.0019 -0.0059
14 -0.0011 -0.0002 -0.0004 0.0003 0.0013 -0.0026 0.0010 0.0009
15 -0.0036 0.0002 -0.0013 0.0007 -0.0003 0.0027 -0.0014 0.0014
16 -0.0011 -0.0142 0.0003 0.0016 -0.0019 0.0032 0.0029 0.0032
17 -0.0001 0.0180 -0.0039 0.0005 -0.0004 -0.0010 -0.0016 -0.0004
18 -0.0026 -0.0231 0.0019 -0.0045 -0.0003 -0.0018 -0.0020 -0.0004
19 -0.0015 -0.0002 0.0012 -0.0001 -0.0021 -0.0013 -0.0014 0.0003
20 0.0003 0.0010 -0.0008 -0.0010 -0.0027 -0.0006 -0.0022 -0.0002
21 -0.0001 -0.0035 0.0011 -0.0010 0.0014 -0.0015 -0.0007 -0.0009
22 0.0007 -0.0012 0.0016 -0.0009 -0.0003 -0.0007 -0.0002 -0.0003
23 -0.0007 -0.0007 -0.0009 0.0023 0.0016 -0.0020 -0.0007 0.0002
24 0.0004 0.0008 0.0008 -0.0035 0.0004 0.0003 -0.0023 -0.0010
25 0.0011 -0.0020 0.0012 0.0007 0.0010 -0.0022 -0.0023 -0.0007
26 0.0002 -0.0021 -0.0023 -0.0004 0.0038 -0.0037 -0.0011 0.0004
27 0.0001 0.0002 0.0001 -0.0008 0.0034 -0.0007 -0.0027 0.0000
28 0.0024 -0.0005 0.0009 -0.0021 -0.0010 0.0014 0.0016 0.0005
29 -0.0022 0.0013 -0.0036 0.0017 0.0001 0.0005 0.0003 0.0016
30 -0.0020 -0.0002 0.0004 -0.0007 0.0006 -0.0005 -0.0001 0.0003
31 -0.0728 -0.0020 -0.0039 -0.0077 -0.0018 -0.0014 0.0004 -0.0013
32 0.0953 -0.0058 0.0046 0.0156 -0.0015 -0.0012 0.0014 0.0010
33 0.2510 0.0073 -0.0098 -0.0177 -0.0000 0.0022 0.0009 0.0014
34 0.0073 0.0797 -0.0457 0.0594 -0.0005 0.0008 -0.0004 -0.0014
35 -0.0098 -0.0457 0.1515 -0.1219 0.0003 0.0012 0.0010 0.0012
36 -0.0177 0.0594 -0.1219 0.1947 0.0004 -0.0002 -0.0022 -0.0011
37 -0.0000 -0.0005 0.0003 0.0004 0.0692 -0.0248 -0.0601 -0.0073
38 0.0022 0.0008 0.0012 -0.0002 -0.0248 0.0911 0.0879 -0.0000
39 0.0009 -0.0004 0.0010 -0.0022 -0.0601 0.0879 0.2686 -0.0016
40 0.0014 -0.0014 0.0012 -0.0011 -0.0073 -0.0000 -0.0016 0.3124
41 -0.0000 0.0012 0.0001 0.0005 0.0081 -0.0051 0.0021 -0.0393
42 -0.0013 -0.0002 0.0003 -0.0011 0.0229 -0.0018 -0.0007 -0.0050
43 0.0005 -0.0002 0.0008 -0.0003 -0.0005 0.0008 -0.0015 -0.0024
44 -0.0004 0.0001 -0.0002 -0.0002 0.0009 -0.0003 0.0001 0.0015
45 -0.0004 -0.0001 -0.0004 0.0001 -0.0007 0.0000 0.0005 -0.0009
46 0.0002 -0.0002 0.0001 -0.0000 -0.0002 -0.0004 0.0002 -0.0012
47 -0.0000 0.0002 0.0006 -0.0002 0.0003 -0.0004 -0.0010 -0.0004
48 -0.0006 -0.0000 -0.0007 0.0004 -0.0001 0.0001 0.0014 0.0011
49 -0.0005 -0.0023 -0.0013 0.0017 -0.0005 0.0007 0.0005 0.0007
50 0.0008 -0.0014 -0.0003 -0.0008 0.0001 -0.0008 -0.0002 -0.0002
51 -0.0020 0.0015 -0.0004 0.0002 -0.0002 0.0003 -0.0006 0.0004
52 -0.0003 -0.0001 -0.0004 -0.0000 0.0001 -0.0001 -0.0013 0.0008
53 0.0004 -0.0006 0.0002 -0.0002 0.0008 -0.0003 -0.0004 -0.0004
54 -0.0003 -0.0001 0.0004 -0.0003 -0.0017 0.0001 -0.0007 -0.0004
55 -0.0001 -0.0008 0.0004 -0.0007 -0.0000 0.0002 0.0002 0.0002
56 -0.0007 -0.0001 -0.0007 0.0008 0.0000 0.0001 0.0004 0.0007
57 -0.0005 -0.0002 0.0017 -0.0011 -0.0002 -0.0003 -0.0005 -0.0005
58 -0.0008 0.0008 -0.0001 0.0006 0.0000 0.0005 0.0005 0.0008
59 -0.0004 0.0004 -0.0011 0.0004 0.0001 0.0002 0.0002 0.0004
60 -0.0005 0.0005 0.0002 -0.0004 0.0001 0.0001 -0.0001 0.0002
41 42 43 44 45 46 47 48
1 -0.0235 -0.0050 -0.0014 0.0011 -0.0013 -0.0004 0.0011 -0.0013
2 -0.0026 -0.0008 0.0019 -0.0010 -0.0006 0.0004 0.0017 -0.0022
3 0.0006 -0.0052 0.0005 0.0008 0.0000 0.0005 -0.0003 -0.0007
4 0.0363 0.0055 -0.0032 0.0012 -0.0005 -0.0043 0.0008 0.0017
5 -0.0482 0.0003 0.0042 -0.0039 -0.0021 0.0018 0.0046 -0.0039
6 0.0002 -0.0488 -0.0033 0.0005 0.0001 0.0016 -0.0017 0.0040
7 0.0192 -0.0212 -0.0187 -0.0080 0.0121 0.0113 -0.0020 -0.0083
8 -0.0052 0.0003 0.0108 -0.0009 -0.0159 -0.0179 -0.0051 0.0144
9 -0.0056 -0.0014 -0.0071 -0.0050 0.0030 0.0131 0.0036 -0.0173
10 -0.0006 0.0009 0.0066 -0.0060 0.0015 -0.0052 0.0066 -0.0058
11 -0.0018 0.0031 -0.0008 0.0001 0.0021 0.0043 -0.0043 0.0012
12 0.0033 -0.0033 -0.0015 0.0044 -0.0036 -0.0034 -0.0001 0.0003
13 -0.0010 0.0028 -0.3656 0.1644 0.0177 -0.0896 0.0800 -0.0519
14 -0.0005 0.0003 0.1667 -0.1059 0.0290 0.0769 -0.1950 0.1950
15 -0.0006 -0.0018 0.0145 0.0315 -0.0504 -0.0488 0.1929 -0.2317
16 0.0030 0.0003 0.0001 0.0001 -0.0004 -0.0002 0.0009 -0.0013
17 -0.0037 -0.0004 0.0014 -0.0008 -0.0006 0.0001 0.0005 -0.0009
18 -0.0005 -0.0011 0.0001 -0.0001 -0.0001 0.0001 0.0002 -0.0002
19 0.0007 -0.0005 0.0002 0.0001 -0.0002 -0.0001 0.0006 -0.0007
20 -0.0014 -0.0009 0.0006 0.0002 -0.0004 0.0000 0.0001 0.0003
21 -0.0012 -0.0002 -0.0001 0.0003 -0.0000 0.0000 0.0000 0.0002
22 -0.0001 0.0003 0.0005 0.0010 -0.0003 -0.0000 0.0006 -0.0007
23 -0.0006 0.0002 0.0011 -0.0004 -0.0003 0.0003 0.0005 -0.0008
24 -0.0003 -0.0007 -0.0012 0.0006 0.0004 -0.0003 -0.0008 0.0009
25 -0.0007 -0.0001 0.0013 -0.0006 -0.0003 0.0001 0.0012 -0.0013
26 -0.0019 0.0003 0.0020 -0.0013 -0.0002 0.0008 0.0004 -0.0011
27 0.0004 -0.0006 -0.0020 0.0008 0.0004 -0.0003 -0.0009 0.0016
28 -0.0003 -0.0001 0.0002 0.0001 -0.0006 -0.0001 0.0006 -0.0009
29 0.0003 -0.0001 0.0012 -0.0004 -0.0007 0.0002 0.0007 -0.0012
30 -0.0003 0.0003 0.0005 0.0002 -0.0004 0.0001 0.0004 -0.0005
31 0.0012 0.0005 -0.0006 0.0004 -0.0001 -0.0003 0.0003 0.0000
32 0.0002 0.0001 0.0002 -0.0005 -0.0005 -0.0000 0.0003 -0.0006
33 -0.0000 -0.0013 0.0005 -0.0004 -0.0004 0.0002 -0.0000 -0.0006
34 0.0012 -0.0002 -0.0002 0.0001 -0.0001 -0.0002 0.0002 -0.0000
35 0.0001 0.0003 0.0008 -0.0002 -0.0004 0.0001 0.0006 -0.0007
36 0.0005 -0.0011 -0.0003 -0.0002 0.0001 -0.0000 -0.0002 0.0004
37 0.0081 0.0229 -0.0005 0.0009 -0.0007 -0.0002 0.0003 -0.0001
38 -0.0051 -0.0018 0.0008 -0.0003 0.0000 -0.0004 -0.0004 0.0001
39 0.0021 -0.0007 -0.0015 0.0001 0.0005 0.0002 -0.0010 0.0014
40 -0.0393 -0.0050 -0.0024 0.0015 -0.0009 -0.0012 -0.0004 0.0011
41 0.0611 -0.0029 0.0004 -0.0002 0.0006 -0.0002 0.0004 -0.0009
42 -0.0029 0.0536 0.0008 0.0005 -0.0006 0.0006 -0.0008 0.0005
43 0.0004 0.0008 0.3726 -0.1684 -0.0165 0.0017 -0.0058 0.0033
44 -0.0002 0.0005 -0.1684 0.1074 -0.0189 0.0102 -0.0062 -0.0088
45 0.0006 -0.0006 -0.0165 -0.0189 0.0475 -0.0186 0.0032 0.0027
46 -0.0002 0.0006 0.0017 0.0102 -0.0186 0.0779 -0.0732 0.0567
47 0.0004 -0.0008 -0.0058 -0.0062 0.0032 -0.0732 0.2014 -0.2030
48 -0.0009 0.0005 0.0033 -0.0088 0.0027 0.0567 -0.2030 0.2407
49 0.0006 0.0001 0.0000 0.0000 -0.0002 -0.0002 0.0002 -0.0003
50 -0.0008 0.0003 0.0007 -0.0003 -0.0001 0.0002 0.0001 -0.0001
51 0.0005 -0.0002 -0.0001 0.0002 -0.0002 -0.0001 0.0002 -0.0002
52 -0.0006 -0.0003 0.0002 0.0004 -0.0003 -0.0000 -0.0001 0.0002
53 -0.0005 0.0002 -0.0001 0.0005 -0.0003 0.0000 -0.0005 0.0005
54 0.0005 -0.0009 -0.0003 -0.0004 0.0010 0.0001 0.0004 -0.0006
55 0.0001 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0001 -0.0001
56 0.0001 0.0000 0.0002 -0.0000 -0.0001 0.0001 0.0001 -0.0002
57 -0.0001 -0.0001 -0.0001 0.0000 0.0000 -0.0000 -0.0000 0.0001
58 0.0002 -0.0001 0.0001 0.0001 -0.0002 -0.0000 0.0002 -0.0003
59 -0.0002 -0.0000 0.0002 -0.0000 -0.0001 0.0000 0.0001 -0.0001
60 0.0002 -0.0001 0.0000 0.0000 -0.0000 0.0001 0.0000 -0.0000
49 50 51 52 53 54 55 56
1 -0.0135 -0.0018 -0.0006 0.0008 0.0010 -0.0015 0.0004 0.0029
2 0.0178 -0.0036 0.0011 0.0015 0.0002 -0.0010 -0.0000 -0.0010
3 -0.0216 -0.0006 -0.0034 0.0007 0.0007 -0.0017 0.0016 0.0013
4 -0.0008 -0.0012 -0.0013 0.0010 0.0015 -0.0019 -0.0003 0.0012
5 0.0031 -0.0043 0.0031 0.0001 -0.0012 0.0011 0.0012 0.0009
6 -0.0013 0.0011 -0.0012 -0.0010 -0.0008 0.0011 -0.0005 0.0003
7 -0.0032 -0.0019 -0.0029 -0.0144 -0.0058 0.0157 0.0006 0.0003
8 -0.0007 -0.0004 0.0002 0.0050 0.0050 -0.0104 0.0003 0.0007
9 -0.0007 0.0017 -0.0005 0.0022 -0.0044 0.0034 -0.0001 -0.0001
10 -0.0017 0.0056 -0.0017 0.0017 0.0066 -0.0151 -0.0007 0.0008
11 -0.0013 -0.0008 -0.0011 -0.0007 -0.0122 0.0060 0.0005 0.0008
12 0.0004 0.0034 -0.0026 -0.0066 -0.0013 -0.0052 -0.0001 -0.0006
13 -0.0007 0.0022 -0.0003 0.0045 0.0041 -0.0082 0.0000 0.0008
14 -0.0002 -0.0006 0.0005 0.0004 -0.0016 0.0017 0.0003 0.0004
15 -0.0005 -0.0002 -0.0012 -0.0032 -0.0013 0.0038 -0.0004 -0.0010
16 -0.0647 0.0407 -0.0585 -0.0003 0.0006 -0.0001 -0.0040 0.0023
17 0.0441 -0.1208 0.1059 0.0004 -0.0003 -0.0022 -0.0033 -0.0284
18 -0.0605 0.1019 -0.1939 0.0003 -0.0000 -0.0003 0.0108 0.0342
19 -0.0010 -0.0047 -0.0078 -0.0049 -0.0148 -0.0054 -0.0006 -0.0005
20 -0.0064 0.0042 0.0165 -0.0073 -0.0259 0.0162 0.0010 -0.0050
21 0.0097 -0.0084 -0.0238 -0.0054 0.0345 0.0019 -0.0006 0.0049
22 -0.0006 0.0022 0.0017 0.0025 0.0025 -0.0010 -0.0024 0.0004
23 0.0003 -0.0025 -0.0011 0.0083 0.0032 -0.0148 -0.0022 -0.0007
24 0.0028 -0.0019 -0.0035 -0.0028 -0.0064 0.0062 0.0004 -0.0005
25 -0.0006 0.0012 0.0023 -0.0689 -0.0372 0.1052 -0.0001 -0.0003
26 0.0003 -0.0070 0.0007 -0.0477 -0.0895 0.1012 -0.0010 0.0023
27 -0.0019 0.0006 -0.0030 0.1092 0.0814 -0.2538 0.0008 0.0005
28 -0.0026 0.0047 0.0018 -0.0013 -0.0004 0.0007 -0.0462 -0.0066
29 -0.0088 -0.0309 -0.0001 0.0004 0.0030 -0.0015 -0.0226 -0.1155
30 0.0069 0.0231 0.0015 0.0014 0.0020 -0.0040 -0.0051 0.1365
31 0.0011 -0.0004 0.0001 -0.0001 -0.0006 0.0003 0.0002 0.0007
32 -0.0003 -0.0005 -0.0004 -0.0003 0.0003 -0.0002 0.0001 -0.0006
33 -0.0005 0.0008 -0.0020 -0.0003 0.0004 -0.0003 -0.0001 -0.0007
34 -0.0023 -0.0014 0.0015 -0.0001 -0.0006 -0.0001 -0.0008 -0.0001
35 -0.0013 -0.0003 -0.0004 -0.0004 0.0002 0.0004 0.0004 -0.0007
36 0.0017 -0.0008 0.0002 -0.0000 -0.0002 -0.0003 -0.0007 0.0008
37 -0.0005 0.0001 -0.0002 0.0001 0.0008 -0.0017 -0.0000 0.0000
38 0.0007 -0.0008 0.0003 -0.0001 -0.0003 0.0001 0.0002 0.0001
39 0.0005 -0.0002 -0.0006 -0.0013 -0.0004 -0.0007 0.0002 0.0004
40 0.0007 -0.0002 0.0004 0.0008 -0.0004 -0.0004 0.0002 0.0007
41 0.0006 -0.0008 0.0005 -0.0006 -0.0005 0.0005 0.0001 0.0001
42 0.0001 0.0003 -0.0002 -0.0003 0.0002 -0.0009 -0.0000 0.0000
43 0.0000 0.0007 -0.0001 0.0002 -0.0001 -0.0003 0.0000 0.0002
44 0.0000 -0.0003 0.0002 0.0004 0.0005 -0.0004 0.0000 -0.0000
45 -0.0002 -0.0001 -0.0002 -0.0003 -0.0003 0.0010 -0.0000 -0.0001
46 -0.0002 0.0002 -0.0001 -0.0000 0.0000 0.0001 0.0000 0.0001
47 0.0002 0.0001 0.0002 -0.0001 -0.0005 0.0004 0.0001 0.0001
48 -0.0003 -0.0001 -0.0002 0.0002 0.0005 -0.0006 -0.0001 -0.0002
49 0.0821 -0.0438 0.0641 0.0003 0.0003 -0.0011 -0.0017 -0.0017
50 -0.0438 0.1444 -0.1133 0.0001 -0.0003 0.0001 -0.0002 -0.0010
51 0.0641 -0.1133 0.2108 -0.0008 -0.0007 -0.0023 -0.0005 -0.0028
52 0.0003 0.0001 -0.0008 0.0740 0.0390 -0.0883 0.0002 -0.0002
53 0.0003 -0.0003 -0.0007 0.0390 0.1237 -0.0972 0.0002 0.0002
54 -0.0011 0.0001 -0.0023 -0.0883 -0.0972 0.2360 -0.0003 0.0006
55 -0.0017 -0.0002 -0.0005 0.0002 0.0002 -0.0003 0.0521 0.0110
56 -0.0017 -0.0010 -0.0028 -0.0002 0.0002 0.0006 0.0110 0.1458
57 -0.0004 -0.0036 -0.0004 -0.0002 0.0001 0.0004 0.0255 -0.1689
58 -0.0012 0.0011 -0.0016 -0.0001 0.0002 -0.0001 -0.0043 0.0004
59 0.0007 0.0010 0.0006 -0.0003 -0.0000 0.0001 0.0182 -0.0024
60 -0.0003 0.0013 -0.0017 -0.0002 0.0001 0.0001 -0.0306 -0.0012
57 58 59 60
1 -0.0023 0.0022 0.0029 0.0023
2 0.0008 -0.0001 -0.0047 0.0014
3 -0.0011 -0.0004 -0.0003 -0.0015
4 -0.0013 0.0009 0.0001 0.0011
5 -0.0008 0.0026 0.0008 0.0005
6 -0.0001 -0.0003 0.0000 -0.0001
7 -0.0004 -0.0003 -0.0004 0.0001
8 -0.0002 0.0011 0.0005 0.0002
9 0.0001 -0.0011 -0.0003 0.0002
10 0.0000 -0.0002 0.0007 0.0002
11 -0.0004 0.0008 0.0001 0.0008
12 0.0001 -0.0009 -0.0003 -0.0008
13 -0.0001 0.0005 0.0005 0.0004
14 -0.0001 0.0004 0.0001 0.0004
15 0.0004 -0.0013 -0.0007 -0.0006
16 0.0002 -0.0156 -0.0303 -0.0030
17 -0.0058 0.0033 -0.0072 0.0007
18 0.0014 -0.0004 -0.0097 -0.0072
19 -0.0003 -0.0008 -0.0019 -0.0023
20 -0.0058 0.0014 -0.0013 -0.0008
21 -0.0001 0.0011 0.0008 0.0002
22 0.0020 -0.0018 -0.0002 0.0007
23 0.0050 -0.0009 -0.0016 0.0022
24 -0.0069 0.0014 0.0001 -0.0010
25 0.0016 -0.0009 0.0001 -0.0001
26 0.0015 0.0025 -0.0000 0.0028
27 -0.0026 0.0011 -0.0001 -0.0004
28 -0.0367 -0.3722 0.0109 -0.0916
29 0.1681 -0.0045 -0.0491 0.0186
30 -0.3099 -0.1326 0.0246 -0.0598
31 -0.0004 0.0006 0.0005 0.0000
32 0.0003 -0.0000 -0.0008 -0.0002
33 -0.0005 -0.0008 -0.0004 -0.0005
34 -0.0002 0.0008 0.0004 0.0005
35 0.0017 -0.0001 -0.0011 0.0002
36 -0.0011 0.0006 0.0004 -0.0004
37 -0.0002 0.0000 0.0001 0.0001
38 -0.0003 0.0005 0.0002 0.0001
39 -0.0005 0.0005 0.0002 -0.0001
40 -0.0005 0.0008 0.0004 0.0002
41 -0.0001 0.0002 -0.0002 0.0002
42 -0.0001 -0.0001 -0.0000 -0.0001
43 -0.0001 0.0001 0.0002 0.0000
44 0.0000 0.0001 -0.0000 0.0000
45 0.0000 -0.0002 -0.0001 -0.0000
46 -0.0000 -0.0000 0.0000 0.0001
47 -0.0000 0.0002 0.0001 0.0000
48 0.0001 -0.0003 -0.0001 -0.0000
49 -0.0004 -0.0012 0.0007 -0.0003
50 -0.0036 0.0011 0.0010 0.0013
51 -0.0004 -0.0016 0.0006 -0.0017
52 -0.0002 -0.0001 -0.0003 -0.0002
53 0.0001 0.0002 -0.0000 0.0001
54 0.0004 -0.0001 0.0001 0.0001
55 0.0255 -0.0043 0.0182 -0.0306
56 -0.1689 0.0004 -0.0024 -0.0012
57 0.3122 0.0036 0.0036 -0.0104
58 0.0036 0.3807 0.0054 0.1260
59 0.0036 0.0054 0.0615 -0.0150
60 -0.0104 0.1260 -0.0150 0.0748
finite difference derivative dipole; delta = 1.00000000000000002E-002
X vector of derivative dipole (au) [debye/angstrom]
d_dipole_x/ = 0.0663 [ 0.3182]
d_dipole_x/ = 0.0580 [ 0.2788]
d_dipole_x/ = 0.0204 [ 0.0978]
d_dipole_x/ = -0.0293 [ -0.1407]
d_dipole_x/ = 0.0063 [ 0.0303]
d_dipole_x/ = -0.0154 [ -0.0739]
d_dipole_x/ = 1.3845 [ 6.6499]
d_dipole_x/ = -0.2017 [ -0.9688]
d_dipole_x/ = -0.5490 [ -2.6371]
d_dipole_x/ = -1.1939 [ -5.7345]
d_dipole_x/ = 0.2359 [ 1.1329]
d_dipole_x/ = 0.2165 [ 1.0400]
d_dipole_x/ = -0.6744 [ -3.2393]
d_dipole_x/ = -0.2352 [ -1.1299]
d_dipole_x/ = 0.4623 [ 2.2207]
d_dipole_x/ = 0.1734 [ 0.8328]
d_dipole_x/ = 0.1445 [ 0.6939]
d_dipole_x/ = 0.0799 [ 0.3836]
d_dipole_x/ = 0.3085 [ 1.4819]
d_dipole_x/ = 0.1538 [ 0.7387]
d_dipole_x/ = -0.4762 [ -2.2874]
d_dipole_x/ = -0.4754 [ -2.2835]
d_dipole_x/ = -0.1257 [ -0.6036]
d_dipole_x/ = 0.2986 [ 1.4342]
d_dipole_x/ = -0.4713 [ -2.2636]
d_dipole_x/ = -0.2039 [ -0.9795]
d_dipole_x/ = 0.2295 [ 1.1026]
d_dipole_x/ = -0.3435 [ -1.6499]
d_dipole_x/ = -0.1247 [ -0.5989]
d_dipole_x/ = 0.0272 [ 0.1306]
d_dipole_x/ = 0.0087 [ 0.0418]
d_dipole_x/ = -0.0025 [ -0.0120]
d_dipole_x/ = 0.0472 [ 0.2267]
d_dipole_x/ = 0.0314 [ 0.1510]
d_dipole_x/ = 0.0056 [ 0.0270]
d_dipole_x/ = -0.0280 [ -0.1346]
d_dipole_x/ = 0.0793 [ 0.3808]
d_dipole_x/ = 0.0229 [ 0.1100]
d_dipole_x/ = 0.0195 [ 0.0937]
d_dipole_x/ = -0.1156 [ -0.5550]
d_dipole_x/ = 0.0013 [ 0.0062]
d_dipole_x/ = 0.0447 [ 0.2148]
d_dipole_x/ = 0.2404 [ 1.1546]
d_dipole_x/ = 0.0207 [ 0.0995]
d_dipole_x/ = -0.0219 [ -0.1050]
d_dipole_x/ = 0.1420 [ 0.6822]
d_dipole_x/ = 0.0815 [ 0.3913]
d_dipole_x/ = -0.0077 [ -0.0372]
d_dipole_x/ = 0.0329 [ 0.1578]
d_dipole_x/ = 0.0410 [ 0.1971]
d_dipole_x/ = -0.0048 [ -0.0233]
d_dipole_x/ = 0.4863 [ 2.3358]
d_dipole_x/ = 0.1545 [ 0.7421]
d_dipole_x/ = -0.3453 [ -1.6586]
d_dipole_x/ = 0.1526 [ 0.7329]
d_dipole_x/ = -0.0189 [ -0.0908]
d_dipole_x/ = -0.0539 [ -0.2587]
d_dipole_x/ = 0.0519 [ 0.2494]
d_dipole_x/ = 0.0440 [ 0.2112]
d_dipole_x/ = 0.0569 [ 0.2732]
Y vector of derivative dipole (au) [debye/angstrom]
d_dipole_y/ = 0.0440 [ 0.2112]
d_dipole_y/ = 0.1494 [ 0.7174]
d_dipole_y/ = 0.0166 [ 0.0799]
d_dipole_y/ = -0.0422 [ -0.2029]
d_dipole_y/ = -0.1659 [ -0.7968]
d_dipole_y/ = 0.1132 [ 0.5438]
d_dipole_y/ = -0.0976 [ -0.4689]
d_dipole_y/ = 0.5448 [ 2.6169]
d_dipole_y/ = -0.4375 [ -2.1016]
d_dipole_y/ = 0.0453 [ 0.2174]
d_dipole_y/ = -0.6243 [ -2.9988]
d_dipole_y/ = 0.2585 [ 1.2415]
d_dipole_y/ = -0.1394 [ -0.6695]
d_dipole_y/ = -0.4436 [ -2.1305]
d_dipole_y/ = 0.0988 [ 0.4747]
d_dipole_y/ = 0.2151 [ 1.0330]
d_dipole_y/ = 0.3030 [ 1.4554]
d_dipole_y/ = -0.0062 [ -0.0297]
d_dipole_y/ = 0.0400 [ 0.1923]
d_dipole_y/ = 1.5290 [ 7.3439]
d_dipole_y/ = -0.2711 [ -1.3021]
d_dipole_y/ = -0.1428 [ -0.6858]
d_dipole_y/ = -0.7490 [ -3.5976]
d_dipole_y/ = 0.3270 [ 1.5707]
d_dipole_y/ = -0.0052 [ -0.0250]
d_dipole_y/ = -1.3391 [ -6.4321]
d_dipole_y/ = 0.0775 [ 0.3724]
d_dipole_y/ = -0.0828 [ -0.3975]
d_dipole_y/ = -0.5808 [ -2.7899]
d_dipole_y/ = -0.1591 [ -0.7644]
d_dipole_y/ = -0.0034 [ -0.0162]
d_dipole_y/ = 0.0373 [ 0.1794]
d_dipole_y/ = -0.0344 [ -0.1651]
d_dipole_y/ = -0.0278 [ -0.1334]
d_dipole_y/ = -0.0245 [ -0.1176]
d_dipole_y/ = 0.0497 [ 0.2389]
d_dipole_y/ = 0.0534 [ 0.2565]
d_dipole_y/ = 0.0113 [ 0.0541]
d_dipole_y/ = -0.0183 [ -0.0880]
d_dipole_y/ = 0.0062 [ 0.0297]
d_dipole_y/ = 0.0280 [ 0.1347]
d_dipole_y/ = 0.0165 [ 0.0791]
d_dipole_y/ = 0.0771 [ 0.3702]
d_dipole_y/ = 0.2016 [ 0.9684]
d_dipole_y/ = 0.0418 [ 0.2009]
d_dipole_y/ = 0.0335 [ 0.1609]
d_dipole_y/ = 0.2867 [ 1.3769]
d_dipole_y/ = -0.0344 [ -0.1654]
d_dipole_y/ = 0.0402 [ 0.1932]
d_dipole_y/ = -0.0272 [ -0.1306]
d_dipole_y/ = 0.0537 [ 0.2579]
d_dipole_y/ = 0.1308 [ 0.6283]
d_dipole_y/ = 0.4117 [ 1.9775]
d_dipole_y/ = -0.2550 [ -1.2250]
d_dipole_y/ = -0.0563 [ -0.2705]
d_dipole_y/