Results from an EMSL Arrows Calculation
 |
EMSL Arrows is a revolutionary approach to materials and chemical simulations that uses NWChem and chemical computational databases to make materials and chemical modeling accessible via a broad spectrum of digital communications including posts to web APIs, social networks, and traditional email. |
Molecular modeling software has previously been extremely complex, making it prohibative to all but experts in the field, yet even experts can struggle to perform calculations. This service is designed to be used by experts and non-experts alike. Experts can carry out and keep track of large numbers of complex calculations with diverse levels of theories present in their workflows. Additionally, due to a streamlined and easy-to-use input, non-experts can carry out a wide variety of molecular modeling calculations previously not accessible to them.
Link back to EMSL Arrows API
##################### start nwoutput #######################
nwout file for Id=44703
bylaska@archive.emsl.pnl.gov:chemdb2/28/92/nwchemarrows.out-993764-2017-11-11-11:37:2
argument 1 = /home/bylaska/Projects/Work/RUNARROWS/nwchemarrows.nw
============================== echo of input deck ==============================
permanent_dir /home/bylaska/Projects/Work/RUNARROWS
scratch_dir /home/bylaska/Projects/Work/RUNARROWS
######################### START NWCHEM INPUT DECK - NWJOB 74010 ########################
#
# NWChemJobId: 593b1cb2d8dfbb4468921a04
#
# NWChem Input Generation (tnt_submit5) - The current time is Fri Jun 9 15:09:36 2017
# - adding tag osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]:osmiles to input deck.
#
# - pubchem_synonyms = ['Trinitrotoluene', '2,4,6-TRINITROTOLUENE', 'Trotyl', 's-Trinitrotoluol', 's-Trinitrotoluene', 'Tolite', 'Tritol', 'sym-Trinitrotoluol', '2-Methyl-1,3,5-trinitrobenzene', 'trinitrotoluol', 'trilit', 'Trojnitrotoluen', 'Gradetol',
#
# - queue_number = 74010
# - mformula = C7H5N3O6
# - name = CC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
# - smiles = O=N(=O)c1cc(N(=O)=O)c(c(c1)N(=O)=O)C
# - csmiles = O=N(=O)c1cc(N(=O)=O)c(c(c1)N(=O)=O)C
# - InChI = InChI=1S/C7H5N3O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2-3H,1H3
# - InChIKey = SPSSULHKWOKEEL-UHFFFAOYSA-N
# - pubchem_cid = 8376
# - pubchem_smiles = CC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
# - pubchem_iupac = 2-methyl-1,3,5-trinitrobenzene
# - pubchem_synonym0 = Trinitrotoluene
# - theory = pspw
# - pspw4 = True
# - paw = False
# - xc = pbe0
# - basis = default
# - basisHZ = default
# - theory_property = pspw
# - property_pspw4 = True
# - property_paw = False
# - xc_property = pbe0
# - basis_property = default
# - basisHZ_property = default
# - type = ovb
# - solvation_type =
# - charge = 0
# - mult = 1
# - babel gen. xyz = True
# - cactus gen. xyz = False
# - bonds rotated = False
# - machine = Shirky
# - emailresults =
#
# - twirl webpage = TwirlMol Link
# - image webpage = GIF Image Link
# - nmrdb webpage = 1H NMR prediction
# - nmrdb webpage = 13C NMR prediction
# - nmrdb webpage = COSY prediction
# - nmrdb webpage = HSQC/HMBC prediction
#
#
#
# H
#
#
# \
# \ H
# \ __
# \ __/
# \ _/
# O H ___________/ O
# |
# |
# |
# | | | | |
# | | | | |
# | | | | |
# | | | | |
# |
# |
# N __ N
# __ \_ _/ \_ _/ _
# ___/ _ \_ __/ __ \_ _/ \___
# _/ \_ __/ __/ \__ _/ \_
# __/ \_ _/ __/ \_ _/ \_
# O _/ _/ \__ \ O
# | |
# | | |
# | | |
# | | |
# | | |
# | | |
# | | |
# | __ | |
# |_ \__ _
# _/ \_ \__ _/ \_
# __/ \__ \_ _/ \__
# __/ \__ __/ \__
# \_ _/
# H \__/ H
# |
# |
# |
# |
# |
# |
#
#
# N
# _/
# _/ _/ \_
# / _/ \_ \_
# / \_ \
# O \ O
#
#
#
#
#
title "swnc: ovb theory=pspw xc=pbe0 formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky "
#vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]:osmiles
echo
start pspw-pbe0-C7H5N3O6-74010
memory 1900 mb
charge 0
geometry units angstroms print xyz noautosym
H 1.077632 -0.037825 2.326395
C 0.563927 -0.021625 1.378844
C -0.815583 0.028878 1.320545
C -1.483467 0.081713 0.112252
H -2.558984 0.145311 0.076604
C -0.733353 0.051938 -1.050914
C 0.668428 -0.006411 -1.081003
C 1.267846 -0.048959 0.187190
C 1.461240 0.060628 -2.357043
H 1.649117 -0.941083 -2.741427
H 0.921260 0.609317 -3.122201
H 2.423879 0.534304 -2.192493
N 2.740342 -0.138027 0.320935
O 3.255437 0.519346 1.212408
O 3.330021 -0.881285 -0.449135
N -1.512590 0.076399 -2.310359
O -2.489342 0.809317 -2.342203
O -1.140686 -0.656210 -3.214876
N -1.592610 0.037625 2.577367
O -0.962306 -0.008791 3.622899
O -2.809542 0.090464 2.480906
end
nwpw
cutoff 50.0
mult 1
xc pbe0
lmbfgs
end
nwpw
simulation_cell
fcc 38.0
boundary_conditions aperiodic
end
end
driver; maxiter 50; clear; end
task pspw optimize ignore
task pspw freq numerical
### Generating HOMO and LUMO Gaussian cube files ###
nwpw
virtual 8
dplot
orbital 1 homo-restricted.cube
density total density.cube
end
end
task pspw energy ignore
task pspw pspw_dplot
nwpw
dplot
vectors pspw-pbe0-C7H5N3O6-74010.emovecs
orbital 1 lumo-restricted.cube
end
end
task pspw pspw_dplot
######################### END NWCHEM INPUT DECK - NWJOB 74010 ########################
================================================================================
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 = we29676
program = /home/bylaska/bin/nwchem
date = Fri Oct 27 09:19:03 2017
compiled = Tue_Sep_12_13:47:34_2017
source = /home/bylaska/nwchem-releases/nwchem
nwchem branch = Development
nwchem revision = 27881
ga revision = 10747
input = /home/bylaska/Projects/Work/RUNARROWS/nwchemarrows.nw
prefix = pspw-pbe0-C7H5N3O6-74010.
data base = /home/bylaska/Projects/Work/RUNARROWS/pspw-pbe0-C7H5N3O6-74010.db
status = startup
nproc = 6
time left = -1s
Memory information
------------------
heap = 62259196 doubles = 475.0 Mbytes
stack = 62259201 doubles = 475.0 Mbytes
global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack)
total = 249036797 doubles = 1900.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = /home/bylaska/Projects/Work/RUNARROWS
0 scratch = /home/bylaska/Projects/Work/RUNARROWS
NWChem Input Module
-------------------
swnc: ovb theory=pspw xc=pbe0 formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
--------------------------------------------------------------------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
Geometry "geometry" -> ""
-------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 H 1.0000 1.07761664 -0.03783968 2.32638037
2 C 6.0000 0.56391164 -0.02163968 1.37882937
3 C 6.0000 -0.81559836 0.02886332 1.32053037
4 C 6.0000 -1.48348236 0.08169832 0.11223737
5 H 1.0000 -2.55899936 0.14529632 0.07658937
6 C 6.0000 -0.73336836 0.05192332 -1.05092863
7 C 6.0000 0.66841264 -0.00642568 -1.08101763
8 C 6.0000 1.26783064 -0.04897368 0.18717537
9 C 6.0000 1.46122464 0.06061332 -2.35705763
10 H 1.0000 1.64910164 -0.94109768 -2.74144163
11 H 1.0000 0.92124464 0.60930232 -3.12221563
12 H 1.0000 2.42386364 0.53428932 -2.19250763
13 N 7.0000 2.74032664 -0.13804168 0.32092037
14 O 8.0000 3.25542164 0.51933132 1.21239337
15 O 8.0000 3.33000564 -0.88129968 -0.44914963
16 N 7.0000 -1.51260536 0.07638432 -2.31037363
17 O 8.0000 -2.48935736 0.80930232 -2.34221763
18 O 8.0000 -1.14070136 -0.65622468 -3.21489063
19 N 7.0000 -1.59262536 0.03761032 2.57735237
20 O 8.0000 -0.96232136 -0.00880568 3.62288437
21 O 8.0000 -2.80955736 0.09044932 2.48089137
Atomic Mass
-----------
H 1.007825
C 12.000000
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1100.6157972166
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 1.07796
2 Stretch 2 3 1.38166
3 Stretch 2 8 1.38430
4 Stretch 3 4 1.38161
5 Stretch 3 19 1.47765
6 Stretch 4 5 1.07799
7 Stretch 4 6 1.38438
8 Stretch 6 7 1.40332
9 Stretch 6 16 1.48122
10 Stretch 7 8 1.40336
11 Stretch 7 9 1.50377
12 Stretch 8 13 1.48124
13 Stretch 9 10 1.08925
14 Stretch 9 11 1.08541
15 Stretch 9 12 1.08541
16 Stretch 13 14 1.22155
17 Stretch 13 15 1.22195
18 Stretch 16 17 1.22157
19 Stretch 16 18 1.22196
20 Stretch 19 20 1.22171
21 Stretch 19 21 1.22189
22 Bend 1 2 3 120.89370
23 Bend 1 2 8 120.93505
24 Bend 2 3 4 121.39649
25 Bend 2 3 19 119.29857
26 Bend 2 8 7 124.06450
27 Bend 2 8 13 115.40162
28 Bend 3 2 8 118.17119
29 Bend 3 4 5 120.89603
30 Bend 3 4 6 118.16771
31 Bend 3 19 20 117.15355
32 Bend 3 19 21 117.18264
33 Bend 4 3 19 119.30306
34 Bend 4 6 7 124.06663
35 Bend 4 6 16 115.40421
36 Bend 5 4 6 120.93624
37 Bend 6 7 8 114.11357
38 Bend 6 7 9 122.88672
39 Bend 6 16 17 116.91830
40 Bend 6 16 18 117.34697
41 Bend 7 6 16 120.52789
42 Bend 7 8 13 120.53257
43 Bend 7 9 10 110.44966
44 Bend 7 9 11 111.00470
45 Bend 7 9 12 111.00160
46 Bend 8 7 9 122.88746
47 Bend 8 13 14 116.91832
48 Bend 8 13 15 117.34819
49 Bend 10 9 11 107.57340
50 Bend 10 9 12 107.56901
51 Bend 11 9 12 109.11608
52 Bend 14 13 15 125.71498
53 Bend 17 16 18 125.71621
54 Bend 20 19 21 125.66380
55 Torsion 1 2 3 4 178.46044
56 Torsion 1 2 3 19 -1.03667
57 Torsion 1 2 8 7 -178.81881
58 Torsion 1 2 8 13 1.59669
59 Torsion 2 3 4 5 -178.48618
60 Torsion 2 3 4 6 1.45671
61 Torsion 2 3 19 20 -0.40962
62 Torsion 2 3 19 21 179.59968
63 Torsion 2 8 7 6 -0.70856
64 Torsion 2 8 7 9 175.53801
65 Torsion 2 8 13 14 -39.82044
66 Torsion 2 8 13 15 138.70518
67 Torsion 3 2 8 7 1.09320
68 Torsion 3 2 8 13 -178.49130
69 Torsion 3 4 6 7 -1.10414
70 Torsion 3 4 6 16 178.48571
71 Torsion 4 3 2 8 -1.45161
72 Torsion 4 3 19 20 -179.91737
73 Torsion 4 3 19 21 0.09193
74 Torsion 4 6 7 8 0.71418
75 Torsion 4 6 7 9 -175.53242
76 Torsion 4 6 16 17 39.83695
77 Torsion 4 6 16 18 -138.68811
78 Torsion 5 4 3 19 1.01091
79 Torsion 5 4 6 7 178.83872
80 Torsion 5 4 6 16 -1.57143
81 Torsion 6 4 3 19 -179.04620
82 Torsion 6 7 8 13 178.85570
83 Torsion 6 7 9 10 -92.06770
84 Torsion 6 7 9 11 27.16401
85 Torsion 6 7 9 12 148.70807
86 Torsion 7 6 16 17 -140.55748
87 Torsion 7 6 16 18 40.91746
88 Torsion 7 8 13 14 140.57917
89 Torsion 7 8 13 15 -40.89522
90 Torsion 8 2 3 19 179.05128
91 Torsion 8 7 6 16 -178.85571
92 Torsion 8 7 9 10 92.01251
93 Torsion 8 7 9 11 -148.75578
94 Torsion 8 7 9 12 -27.21172
95 Torsion 9 7 6 16 4.89769
96 Torsion 9 7 8 13 -4.89773
XYZ format geometry
-------------------
21
geometry
H 1.07761664 -0.03783968 2.32638037
C 0.56391164 -0.02163968 1.37882937
C -0.81559836 0.02886332 1.32053037
C -1.48348236 0.08169832 0.11223737
H -2.55899936 0.14529632 0.07658937
C -0.73336836 0.05192332 -1.05092863
C 0.66841264 -0.00642568 -1.08101763
C 1.26783064 -0.04897368 0.18717537
C 1.46122464 0.06061332 -2.35705763
H 1.64910164 -0.94109768 -2.74144163
H 0.92124464 0.60930232 -3.12221563
H 2.42386364 0.53428932 -2.19250763
N 2.74032664 -0.13804168 0.32092037
O 3.25542164 0.51933132 1.21239337
O 3.33000564 -0.88129968 -0.44914963
N -1.51260536 0.07638432 -2.31037363
O -2.48935736 0.80930232 -2.34221763
O -1.14070136 -0.65622468 -3.21489063
N -1.59262536 0.03761032 2.57735237
O -0.96232136 -0.00880568 3.62288437
O -2.80955736 0.09044932 2.48089137
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 H | 2.03706 | 1.07796
3 C | 2 C | 2.61097 | 1.38166
4 C | 3 C | 2.61085 | 1.38161
5 H | 4 C | 2.03710 | 1.07799
6 C | 4 C | 2.61610 | 1.38438
7 C | 6 C | 2.65189 | 1.40332
8 C | 2 C | 2.61595 | 1.38430
8 C | 7 C | 2.65197 | 1.40336
9 C | 7 C | 2.84171 | 1.50377
10 H | 9 C | 2.05839 | 1.08925
11 H | 9 C | 2.05112 | 1.08541
12 H | 9 C | 2.05113 | 1.08541
13 N | 8 C | 2.79913 | 1.48124
14 O | 13 N | 2.30840 | 1.22155
15 O | 13 N | 2.30915 | 1.22195
16 N | 6 C | 2.79910 | 1.48122
17 O | 16 N | 2.30843 | 1.22157
18 O | 16 N | 2.30916 | 1.22196
19 N | 3 C | 2.79235 | 1.47765
20 O | 19 N | 2.30870 | 1.22171
21 O | 19 N | 2.30904 | 1.22189
------------------------------------------------------------------------------
number of included internuclear distances: 21
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
1 H | 2 C | 3 C | 120.89
1 H | 2 C | 8 C | 120.94
3 C | 2 C | 8 C | 118.17
2 C | 3 C | 4 C | 121.40
2 C | 3 C | 19 N | 119.30
4 C | 3 C | 19 N | 119.30
3 C | 4 C | 5 H | 120.90
3 C | 4 C | 6 C | 118.17
5 H | 4 C | 6 C | 120.94
4 C | 6 C | 7 C | 124.07
4 C | 6 C | 16 N | 115.40
7 C | 6 C | 16 N | 120.53
6 C | 7 C | 8 C | 114.11
6 C | 7 C | 9 C | 122.89
8 C | 7 C | 9 C | 122.89
2 C | 8 C | 7 C | 124.06
2 C | 8 C | 13 N | 115.40
7 C | 8 C | 13 N | 120.53
7 C | 9 C | 10 H | 110.45
7 C | 9 C | 11 H | 111.00
7 C | 9 C | 12 H | 111.00
10 H | 9 C | 11 H | 107.57
10 H | 9 C | 12 H | 107.57
11 H | 9 C | 12 H | 109.12
8 C | 13 N | 14 O | 116.92
8 C | 13 N | 15 O | 117.35
14 O | 13 N | 15 O | 125.71
6 C | 16 N | 17 O | 116.92
6 C | 16 N | 18 O | 117.35
17 O | 16 N | 18 O | 125.72
3 C | 19 N | 20 O | 117.15
3 C | 19 N | 21 O | 117.18
20 O | 19 N | 21 O | 125.66
------------------------------------------------------------------------------
number of included internuclear angles: 33
==============================================================================
Deleted DRIVER restart files
NWChem Geometry Optimization
----------------------------
swnc: ovb theory=pspw xc=pbe0 formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
maximum gradient threshold (gmax) = 0.000450
rms gradient threshold (grms) = 0.000300
maximum cartesian step threshold (xmax) = 0.001800
rms cartesian step threshold (xrms) = 0.001200
fixed trust radius (trust) = 0.300000
maximum step size to saddle (sadstp) = 0.100000
energy precision (eprec) = 1.0D-07
maximum number of steps (nptopt) = 50
initial hessian option (inhess) = 0
line search option (linopt) = 1
hessian update option (modupd) = 1
saddle point option (modsad) = 0
initial eigen-mode to follow (moddir) = 0
initial variable to follow (vardir) = 0
follow first negative mode (firstneg) = T
apply conjugacy (opcg) = F
source of zmatrix = autoz
-------------------
Energy Minimization
-------------------
Names of Z-matrix variables
1 2 3 4 5
6 7 8 9 10
11 12 13 14 15
16 17 18 19 20
21 22 23 24 25
26 27 28 29 30
31 32 33 34 35
36 37 38 39 40
41 42 43 44 45
46 47 48 49 50
51 52 53 54 55
56 57 58 59 60
61 62 63 64 65
66 67 68 69 70
71 72 73 74 75
76 77 78 79 80
81 82 83 84 85
86 87 88 89 90
91 92 93 94 95
96
Variables with the same non-blank name are constrained to be equal
Using diagonal initial Hessian
Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10
--------
Step 0
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 H 1.0000 1.07761664 -0.03783968 2.32638037
2 C 6.0000 0.56391164 -0.02163968 1.37882937
3 C 6.0000 -0.81559836 0.02886332 1.32053037
4 C 6.0000 -1.48348236 0.08169832 0.11223737
5 H 1.0000 -2.55899936 0.14529632 0.07658937
6 C 6.0000 -0.73336836 0.05192332 -1.05092863
7 C 6.0000 0.66841264 -0.00642568 -1.08101763
8 C 6.0000 1.26783064 -0.04897368 0.18717537
9 C 6.0000 1.46122464 0.06061332 -2.35705763
10 H 1.0000 1.64910164 -0.94109768 -2.74144163
11 H 1.0000 0.92124464 0.60930232 -3.12221563
12 H 1.0000 2.42386364 0.53428932 -2.19250763
13 N 7.0000 2.74032664 -0.13804168 0.32092037
14 O 8.0000 3.25542164 0.51933132 1.21239337
15 O 8.0000 3.33000564 -0.88129968 -0.44914963
16 N 7.0000 -1.51260536 0.07638432 -2.31037363
17 O 8.0000 -2.48935736 0.80930232 -2.34221763
18 O 8.0000 -1.14070136 -0.65622468 -3.21489063
19 N 7.0000 -1.59262536 0.03761032 2.57735237
20 O 8.0000 -0.96232136 -0.00880568 3.62288437
21 O 8.0000 -2.80955736 0.09044932 2.48089137
Atomic Mass
-----------
H 1.007825
C 12.000000
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1100.6157972166
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 Fri Oct 27 09:19:03 2017 <<<
================ input data ========================
library name resolved from: compiled reference
NWCHEM_NWPW_LIBRARY set to:
Generating 1d pseudopotential for H
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS/H.vpp
library name resolved from: compiled reference
NWCHEM_NWPW_LIBRARY set to:
Generating 1d pseudopotential for C
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS/C.vpp
library name resolved from: compiled reference
NWCHEM_NWPW_LIBRARY set to:
Generating 1d pseudopotential for N
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS/N.vpp
library name resolved from: compiled reference
NWCHEM_NWPW_LIBRARY set to:
Generating 1d pseudopotential for O
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS/O.vpp
random planewave guess, initial psi:pspw-pbe0-C7H5N3O6-74010.movecs
- spin, nalpha, nbeta: 1 42 0
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe0-C7H5N3O6-74010.movecs
Warning - Gram-Schmidt being performed on psi: 42.000000000000000 28.220290814953323 42.000000000000000 13.779709185046677
number of processors used: 6
processor grid : 6 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 = PBE0 (White and Bird) parameterization
- HFX relaxed
- HFX restricted orbitals : 1 2 3 4 5 6 7 8 9 10
- HFX restricted orbitals : 11 12 13 14 15 16 17 18 19 20
- HFX restricted orbitals : 21 22 23 24 25 26 27 28 29 30
- HFX restricted orbitals : 31 32 33 34 35 36 37 38 39 40
- HFX restricted orbitals : 41 42
- HFX free-space coulomb solver
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
elements involved in the cluster:
1: 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
2: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
3: 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: 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
total charge: 0.000
atomic composition:
H : 5 C : 7 N : 3 O : 6
number of electrons: spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
number of orbitals : spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff= 25.000 fft= 50x 50x 50( 34894 waves 5815 per task)
wavefnc cutoff= 12.500 fft= 50x 50x 50( 14406 waves 2401 per task)
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Fri Oct 27 09:19:12 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
- 15 steepest descent iterations performed
10 -0.1593678376E+03 -0.13954E+01 0.17291E+02
- 10 steepest descent iterations performed
20 -0.1635005070E+03 -0.10625E+00 0.16497E+00
- 10 steepest descent iterations performed
30 -0.1638358591E+03 -0.46973E-02 0.12779E-01
40 -0.1638475067E+03 -0.94733E-04 0.43466E-03
50 -0.1638476831E+03 -0.15670E-05 0.69190E-05
60 -0.1638476861E+03 -0.81984E-07 0.87447E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Fri Oct 27 10:07:52 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1638476861E+03 ( -0.78023E+01/ion)
total orbital energy: -0.5505724279E+02 ( -0.13109E+01/electron)
hartree energy : 0.6979456039E+03 ( 0.16618E+02/electron)
exc-corr energy : -0.3193150383E+02 ( -0.76027E+00/electron)
HF exchange energy : -0.9477989361E+01 ( -0.22567E+00/electron)
ion-ion energy : 0.5701621569E+03 ( 0.27151E+02/ion)
kinetic (planewave) : 0.1044221411E+03 ( 0.24862E+01/electron)
V_local (planewave) : -0.1497241286E+04 ( -0.35649E+02/electron)
V_nl (planewave) : 0.2273190635E+01 ( 0.54124E-01/electron)
V_Coul (planewave) : 0.1395891208E+04 ( 0.33236E+02/electron)
V_xc. (planewave) : -0.4144651809E+02 ( -0.98682E+00/electron)
K.S. HFX energy : -0.1895597872E+02 ( -0.45133E+00/electron)
Virial Coefficient : -0.1345724227E+01
orbital energies:
-0.3051301E+00 ( -8.303eV)
-0.3132805E+00 ( -8.525eV)
-0.3183927E+00 ( -8.664eV)
-0.3345805E+00 ( -9.104eV)
-0.3355204E+00 ( -9.130eV)
-0.3392915E+00 ( -9.233eV)
-0.3421718E+00 ( -9.311eV)
-0.3440355E+00 ( -9.362eV)
-0.3488670E+00 ( -9.493eV)
-0.3537475E+00 ( -9.626eV)
-0.3571819E+00 ( -9.719eV)
-0.4360593E+00 ( -11.866eV)
-0.4394454E+00 ( -11.958eV)
-0.4495871E+00 ( -12.234eV)
-0.4700053E+00 ( -12.790eV)
-0.4827788E+00 ( -13.137eV)
-0.5278951E+00 ( -14.365eV)
-0.5432199E+00 ( -14.782eV)
-0.5635395E+00 ( -15.335eV)
-0.5667702E+00 ( -15.423eV)
-0.5796890E+00 ( -15.774eV)
-0.5836979E+00 ( -15.883eV)
-0.5866544E+00 ( -15.964eV)
-0.5875825E+00 ( -15.989eV)
-0.5919945E+00 ( -16.109eV)
-0.6109263E+00 ( -16.624eV)
-0.6453870E+00 ( -17.562eV)
-0.6779971E+00 ( -18.449eV)
-0.6849665E+00 ( -18.639eV)
-0.7411219E+00 ( -20.167eV)
-0.7891289E+00 ( -21.473eV)
-0.8196236E+00 ( -22.303eV)
-0.8330830E+00 ( -22.670eV)
-0.9142533E+00 ( -24.878eV)
-0.9163858E+00 ( -24.936eV)
-0.9904604E+00 ( -26.952eV)
-0.1216956E+01 ( -33.115eV)
-0.1219728E+01 ( -33.191eV)
-0.1220949E+01 ( -33.224eV)
-0.1379989E+01 ( -37.552eV)
-0.1382742E+01 ( -37.627eV)
-0.1383804E+01 ( -37.656eV)
Total PSPW energy : -0.1638476861E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.0081, -0.0002, -0.0128 )
spin down ( 0.0081, -0.0002, -0.0128 )
total ( 0.0081, -0.0002, -0.0128 )
ionic ( 0.0114, 0.0002, -0.0183 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.2751, 0.0385, -0.4649 ) au
|mu| = 0.5416 au, 1.3765 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe0-C7H5N3O6-74010.movecs
== Timing ==
cputime in seconds
prologue : 0.884734E+01
main loop : 0.291990E+04
epilogue : 0.172495E+00
total : 0.292891E+04
cputime/step: 0.181360E+02 ( 161 evalulations, 57 linesearches)
Time spent doing total step percent
total time : 0.292892E+04 0.181921E+02 100.0 %
i/o time : 0.834020E+01 0.518025E-01 0.3 %
FFTs : 0.271167E+04 0.168426E+02 92.6 %
dot products : 0.311001E+01 0.193168E-01 0.1 %
geodesic : 0.536773E+01 0.333399E-01 0.2 %
fmf_dgemm : 0.400042E+01 0.248473E-01 0.1 %
m_diagonalize : 0.354805E-01 0.220376E-03 0.0 %
exchange correlation : 0.257390E+01 0.159869E-01 0.1 %
local pseudopotentials : 0.622602E-01 0.386709E-03 0.0 %
non-local pseudopotentials : 0.501039E+01 0.311204E-01 0.2 %
structure factors : 0.103919E+00 0.645457E-03 0.0 %
phase factors : 0.331392E-04 0.205833E-06 0.0 %
masking and packing : 0.257909E+01 0.160192E-01 0.1 %
queue fft : 0.127748E+02 0.793467E-01 0.4 %
queue fft (serial) : 0.611171E+01 0.379610E-01 0.2 %
queue fft (message passing): 0.633887E+01 0.393719E-01 0.2 %
HFX potential : 0.288646E+04 0.179283E+02 98.6 %
non-local psp FFM : 0.172695E+01 0.107264E-01 0.1 %
non-local psp FMF : 0.315882E+01 0.196200E-01 0.1 %
non-local psp FFM A : 0.643833E-01 0.399896E-03 0.0 %
non-local psp FFM B : 0.135977E+01 0.844578E-02 0.0 %
== HFX Counters ==
HFX Evalulations = 161
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Fri Oct 27 10:07:52 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 Fri Oct 27 10:07:52 2017 <<<
================ input data ========================
pseudopotential is not correctly formatted:H.vpp
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS/H.vpp
pseudopotential is not correctly formatted:C.vpp
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS/C.vpp
pseudopotential is not correctly formatted:N.vpp
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS/N.vpp
pseudopotential is not correctly formatted:O.vpp
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS/O.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-pbe0-C7H5N3O6-74010.movecs
new_filename: pspw-pbe0-C7H5N3O6-74010.movecs
converting : 50x 50x 50 --> 72x 72x 72
converting .... psi: 1 spin: 1
converting .... psi: 2 spin: 1
converting .... psi: 3 spin: 1
converting .... psi: 4 spin: 1
converting .... psi: 5 spin: 1
converting .... psi: 6 spin: 1
converting .... psi: 7 spin: 1
converting .... psi: 8 spin: 1
converting .... psi: 9 spin: 1
converting .... psi: 10 spin: 1
converting .... psi: 11 spin: 1
converting .... psi: 12 spin: 1
converting .... psi: 13 spin: 1
converting .... psi: 14 spin: 1
converting .... psi: 15 spin: 1
converting .... psi: 16 spin: 1
converting .... psi: 17 spin: 1
converting .... psi: 18 spin: 1
converting .... psi: 19 spin: 1
converting .... psi: 20 spin: 1
converting .... psi: 21 spin: 1
converting .... psi: 22 spin: 1
converting .... psi: 23 spin: 1
converting .... psi: 24 spin: 1
converting .... psi: 25 spin: 1
converting .... psi: 26 spin: 1
converting .... psi: 27 spin: 1
converting .... psi: 28 spin: 1
converting .... psi: 29 spin: 1
converting .... psi: 30 spin: 1
converting .... psi: 31 spin: 1
converting .... psi: 32 spin: 1
converting .... psi: 33 spin: 1
converting .... psi: 34 spin: 1
converting .... psi: 35 spin: 1
converting .... psi: 36 spin: 1
converting .... psi: 37 spin: 1
converting .... psi: 38 spin: 1
converting .... psi: 39 spin: 1
converting .... psi: 40 spin: 1
converting .... psi: 41 spin: 1
converting .... psi: 42 spin: 1
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe0-C7H5N3O6-74010.movecs
number of processors used: 6
processor grid : 6 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 = PBE0 (White and Bird) parameterization
- HFX relaxed
- HFX restricted orbitals : 1 2 3 4 5 6 7 8 9 10
- HFX restricted orbitals : 11 12 13 14 15 16 17 18 19 20
- HFX restricted orbitals : 21 22 23 24 25 26 27 28 29 30
- HFX restricted orbitals : 31 32 33 34 35 36 37 38 39 40
- HFX restricted orbitals : 41 42
- HFX free-space coulomb solver
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
elements involved in the cluster:
1: 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
2: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
3: 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: 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
total charge: 0.000
atomic composition:
H : 5 C : 7 N : 3 O : 6
number of electrons: spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
number of orbitals : spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff= 50.000 fft= 72x 72x 72( 101771 waves 16961 per task)
wavefnc cutoff= 25.000 fft= 72x 72x 72( 40966 waves 6827 per task)
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Fri Oct 27 10:08:23 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1679540730E+03 -0.12646E-02 0.41355E+00
- 10 steepest descent iterations performed
20 -0.1679561519E+03 -0.91748E-05 0.81022E-04
30 -0.1679561812E+03 -0.61601E-06 0.18514E-05
40 -0.1679561834E+03 -0.40774E-07 0.33401E-06
50 -0.1679561834E+03 -0.31502E-07 0.69396E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Fri Oct 27 11:47:16 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1679561834E+03 ( -0.79979E+01/ion)
total orbital energy: -0.5447148720E+02 ( -0.12969E+01/electron)
hartree energy : 0.7030301883E+03 ( 0.16739E+02/electron)
exc-corr energy : -0.3257355261E+02 ( -0.77556E+00/electron)
HF exchange energy : -0.9662669775E+01 ( -0.23006E+00/electron)
ion-ion energy : 0.5701621569E+03 ( 0.27151E+02/ion)
kinetic (planewave) : 0.1164389570E+03 ( 0.27724E+01/electron)
V_local (planewave) : -0.1510411571E+04 ( -0.35962E+02/electron)
V_nl (planewave) : -0.4939692275E+01 ( -0.11761E+00/electron)
V_Coul (planewave) : 0.1406060377E+04 ( 0.33478E+02/electron)
V_xc. (planewave) : -0.4229421801E+02 ( -0.10070E+01/electron)
K.S. HFX energy : -0.1932533955E+02 ( -0.46013E+00/electron)
Virial Coefficient : -0.1301841828E+01
orbital energies:
-0.3301416E+00 ( -8.984eV)
-0.3346345E+00 ( -9.106eV)
-0.3469822E+00 ( -9.442eV)
-0.3555916E+00 ( -9.676eV)
-0.3580004E+00 ( -9.742eV)
-0.3610141E+00 ( -9.824eV)
-0.3633787E+00 ( -9.888eV)
-0.3645859E+00 ( -9.921eV)
-0.3682318E+00 ( -10.020eV)
-0.3736556E+00 ( -10.168eV)
-0.3744070E+00 ( -10.188eV)
-0.4463583E+00 ( -12.146eV)
-0.4469508E+00 ( -12.162eV)
-0.4592642E+00 ( -12.497eV)
-0.4801657E+00 ( -13.066eV)
-0.4917277E+00 ( -13.381eV)
-0.5385590E+00 ( -14.655eV)
-0.5498811E+00 ( -14.963eV)
-0.5661462E+00 ( -15.406eV)
-0.5688662E+00 ( -15.480eV)
-0.5795094E+00 ( -15.769eV)
-0.5825537E+00 ( -15.852eV)
-0.5894479E+00 ( -16.040eV)
-0.5926981E+00 ( -16.128eV)
-0.6000686E+00 ( -16.329eV)
-0.6151613E+00 ( -16.740eV)
-0.6272749E+00 ( -17.069eV)
-0.6543039E+00 ( -17.805eV)
-0.6585081E+00 ( -17.919eV)
-0.7335522E+00 ( -19.961eV)
-0.7769893E+00 ( -21.143eV)
-0.7895486E+00 ( -21.485eV)
-0.8221469E+00 ( -22.372eV)
-0.9029714E+00 ( -24.571eV)
-0.9077304E+00 ( -24.701eV)
-0.9909486E+00 ( -26.965eV)
-0.1132664E+01 ( -30.822eV)
-0.1135779E+01 ( -30.906eV)
-0.1136003E+01 ( -30.912eV)
-0.1307503E+01 ( -35.579eV)
-0.1310820E+01 ( -35.670eV)
-0.1311018E+01 ( -35.675eV)
Total PSPW energy : -0.1679561834E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.0075, -0.0003, -0.0120 )
spin down ( 0.0075, -0.0003, -0.0120 )
total ( 0.0075, -0.0003, -0.0120 )
ionic ( 0.0114, 0.0002, -0.0183 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.3270, 0.0431, -0.5347 ) au
|mu| = 0.6283 au, 1.5968 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe0-C7H5N3O6-74010.movecs
== Timing ==
cputime in seconds
prologue : 0.299397E+02
main loop : 0.593349E+04
epilogue : 0.400997E+00
total : 0.596384E+04
cputime/step: 0.576067E+02 ( 103 evalulations, 41 linesearches)
Time spent doing total step percent
total time : 0.596384E+04 0.579014E+02 100.0 %
i/o time : 0.233152E+02 0.226361E+00 0.4 %
FFTs : 0.542626E+04 0.526822E+02 91.0 %
dot products : 0.591700E+01 0.574466E-01 0.1 %
geodesic : 0.957453E+01 0.929566E-01 0.2 %
fmf_dgemm : 0.782769E+01 0.759970E-01 0.1 %
m_diagonalize : 0.252864E-01 0.245499E-03 0.0 %
exchange correlation : 0.501633E+01 0.487023E-01 0.1 %
local pseudopotentials : 0.272335E+00 0.264403E-02 0.0 %
non-local pseudopotentials : 0.153169E+02 0.148708E+00 0.3 %
structure factors : 0.194247E+00 0.188589E-02 0.0 %
phase factors : 0.550747E-04 0.534706E-06 0.0 %
masking and packing : 0.464167E+01 0.450648E-01 0.1 %
queue fft : 0.252221E+02 0.244875E+00 0.4 %
queue fft (serial) : 0.108831E+02 0.105661E+00 0.2 %
queue fft (message passing): 0.137677E+02 0.133667E+00 0.2 %
HFX potential : 0.586333E+04 0.569255E+02 98.3 %
non-local psp FFM : 0.387334E+01 0.376052E-01 0.1 %
non-local psp FMF : 0.111886E+02 0.108627E+00 0.2 %
non-local psp FFM A : 0.171738E+00 0.166736E-02 0.0 %
non-local psp FFM B : 0.282401E+01 0.274176E-01 0.0 %
== HFX Counters ==
HFX Evalulations = 103
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Fri Oct 27 11:47:16 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 Fri Oct 27 11:47:16 2017 <<<
================ input data ========================
pseudopotential is not correctly formatted:H.vpp
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS/H.vpp
pseudopotential is not correctly formatted:C.vpp
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS/C.vpp
pseudopotential is not correctly formatted:N.vpp
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS/N.vpp
pseudopotential is not correctly formatted:O.vpp
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS/O.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-pbe0-C7H5N3O6-74010.movecs
new_filename: pspw-pbe0-C7H5N3O6-74010.movecs
converting : 72x 72x 72 --> 90x 90x 90
converting .... psi: 1 spin: 1
converting .... psi: 2 spin: 1
converting .... psi: 3 spin: 1
converting .... psi: 4 spin: 1
converting .... psi: 5 spin: 1
converting .... psi: 6 spin: 1
converting .... psi: 7 spin: 1
converting .... psi: 8 spin: 1
converting .... psi: 9 spin: 1
converting .... psi: 10 spin: 1
converting .... psi: 11 spin: 1
converting .... psi: 12 spin: 1
converting .... psi: 13 spin: 1
converting .... psi: 14 spin: 1
converting .... psi: 15 spin: 1
converting .... psi: 16 spin: 1
converting .... psi: 17 spin: 1
converting .... psi: 18 spin: 1
converting .... psi: 19 spin: 1
converting .... psi: 20 spin: 1
converting .... psi: 21 spin: 1
converting .... psi: 22 spin: 1
converting .... psi: 23 spin: 1
converting .... psi: 24 spin: 1
converting .... psi: 25 spin: 1
converting .... psi: 26 spin: 1
converting .... psi: 27 spin: 1
converting .... psi: 28 spin: 1
converting .... psi: 29 spin: 1
converting .... psi: 30 spin: 1
converting .... psi: 31 spin: 1
converting .... psi: 32 spin: 1
converting .... psi: 33 spin: 1
converting .... psi: 34 spin: 1
converting .... psi: 35 spin: 1
converting .... psi: 36 spin: 1
converting .... psi: 37 spin: 1
converting .... psi: 38 spin: 1
converting .... psi: 39 spin: 1
converting .... psi: 40 spin: 1
converting .... psi: 41 spin: 1
converting .... psi: 42 spin: 1
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe0-C7H5N3O6-74010.movecs
number of processors used: 6
processor grid : 6 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 = PBE0 (White and Bird) parameterization
- HFX relaxed
- HFX restricted orbitals : 1 2 3 4 5 6 7 8 9 10
- HFX restricted orbitals : 11 12 13 14 15 16 17 18 19 20
- HFX restricted orbitals : 21 22 23 24 25 26 27 28 29 30
- HFX restricted orbitals : 31 32 33 34 35 36 37 38 39 40
- HFX restricted orbitals : 41 42
- HFX free-space coulomb solver
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
elements involved in the cluster:
1: 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
2: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
3: 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: 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
total charge: 0.000
atomic composition:
H : 5 C : 7 N : 3 O : 6
number of electrons: spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
number of orbitals : spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff= 75.000 fft= 90x 90x 90( 192337 waves 32056 per task)
wavefnc cutoff= 37.500 fft= 90x 90x 90( 75079 waves 12513 per task)
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Fri Oct 27 11:48:08 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1680789853E+03 -0.62080E-05 0.17074E-02
20 -0.1680789974E+03 -0.17508E-06 0.43063E-06
30 -0.1680789976E+03 -0.96385E-07 0.35986E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Fri Oct 27 13:26:37 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1680789976E+03 ( -0.80038E+01/ion)
total orbital energy: -0.5440007077E+02 ( -0.12952E+01/electron)
hartree energy : 0.7032325484E+03 ( 0.16744E+02/electron)
exc-corr energy : -0.3258562757E+02 ( -0.77585E+00/electron)
HF exchange energy : -0.9668091656E+01 ( -0.23019E+00/electron)
ion-ion energy : 0.5701621569E+03 ( 0.27151E+02/ion)
kinetic (planewave) : 0.1168437969E+03 ( 0.27820E+01/electron)
V_local (planewave) : -0.1510836717E+04 ( -0.35972E+02/electron)
V_nl (planewave) : -0.5227063597E+01 ( -0.12445E+00/electron)
V_Coul (planewave) : 0.1406465097E+04 ( 0.33487E+02/electron)
V_xc. (planewave) : -0.4230900050E+02 ( -0.10074E+01/electron)
K.S. HFX energy : -0.1933618331E+02 ( -0.46039E+00/electron)
Virial Coefficient : -0.1300091989E+01
orbital energies:
-0.3299576E+00 ( -8.979eV)
-0.3344371E+00 ( -9.101eV)
-0.3467549E+00 ( -9.436eV)
-0.3552715E+00 ( -9.668eV)
-0.3577025E+00 ( -9.734eV)
-0.3605781E+00 ( -9.812eV)
-0.3630763E+00 ( -9.880eV)
-0.3642214E+00 ( -9.911eV)
-0.3678203E+00 ( -10.009eV)
-0.3732326E+00 ( -10.156eV)
-0.3740134E+00 ( -10.178eV)
-0.4461543E+00 ( -12.141eV)
-0.4468448E+00 ( -12.159eV)
-0.4591825E+00 ( -12.495eV)
-0.4800707E+00 ( -13.063eV)
-0.4914873E+00 ( -13.374eV)
-0.5381854E+00 ( -14.645eV)
-0.5494799E+00 ( -14.952eV)
-0.5654040E+00 ( -15.386eV)
-0.5682242E+00 ( -15.462eV)
-0.5787547E+00 ( -15.749eV)
-0.5819659E+00 ( -15.836eV)
-0.5889525E+00 ( -16.026eV)
-0.5922142E+00 ( -16.115eV)
-0.5995015E+00 ( -16.313eV)
-0.6145868E+00 ( -16.724eV)
-0.6261830E+00 ( -17.039eV)
-0.6529962E+00 ( -17.769eV)
-0.6571505E+00 ( -17.882eV)
-0.7326392E+00 ( -19.936eV)
-0.7759582E+00 ( -21.115eV)
-0.7882710E+00 ( -21.450eV)
-0.8210859E+00 ( -22.343eV)
-0.9018373E+00 ( -24.540eV)
-0.9065891E+00 ( -24.670eV)
-0.9898573E+00 ( -26.936eV)
-0.1130064E+01 ( -30.751eV)
-0.1133295E+01 ( -30.839eV)
-0.1133397E+01 ( -30.842eV)
-0.1305242E+01 ( -35.518eV)
-0.1308619E+01 ( -35.610eV)
-0.1308777E+01 ( -35.614eV)
Total PSPW energy : -0.1680789976E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.0075, -0.0003, -0.0120 )
spin down ( 0.0075, -0.0003, -0.0120 )
total ( 0.0075, -0.0003, -0.0120 )
ionic ( 0.0114, 0.0002, -0.0183 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.3252, 0.0409, -0.5338 ) au
|mu| = 0.6264 au, 1.5922 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe0-C7H5N3O6-74010.movecs
== Timing ==
cputime in seconds
prologue : 0.519104E+02
main loop : 0.590933E+04
epilogue : 0.707573E+00
total : 0.596194E+04
cputime/step: 0.115869E+03 ( 51 evalulations, 22 linesearches)
Time spent doing total step percent
total time : 0.596195E+04 0.116901E+03 100.0 %
i/o time : 0.450873E+02 0.884064E+00 0.8 %
FFTs : 0.538183E+04 0.105526E+03 90.3 %
dot products : 0.481858E+01 0.944819E-01 0.1 %
geodesic : 0.957367E+01 0.187719E+00 0.2 %
fmf_dgemm : 0.799281E+01 0.156722E+00 0.1 %
m_diagonalize : 0.149758E-01 0.293643E-03 0.0 %
exchange correlation : 0.520094E+01 0.101979E+00 0.1 %
local pseudopotentials : 0.356048E+00 0.698133E-02 0.0 %
non-local pseudopotentials : 0.168177E+02 0.329760E+00 0.3 %
structure factors : 0.178467E+00 0.349936E-02 0.0 %
phase factors : 0.622262E-04 0.122012E-05 0.0 %
masking and packing : 0.410468E+01 0.804838E-01 0.1 %
queue fft : 0.261857E+02 0.513446E+00 0.4 %
queue fft (serial) : 0.114562E+02 0.224631E+00 0.2 %
queue fft (message passing): 0.141886E+02 0.278208E+00 0.2 %
HFX potential : 0.583684E+04 0.114448E+03 97.9 %
non-local psp FFM : 0.360650E+01 0.707157E-01 0.1 %
non-local psp FMF : 0.129454E+02 0.253831E+00 0.2 %
non-local psp FFM A : 0.174024E+00 0.341223E-02 0.0 %
non-local psp FFM B : 0.279274E+01 0.547595E-01 0.0 %
== HFX Counters ==
HFX Evalulations = 51
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Fri Oct 27 13:26:38 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 Fri Oct 27 13:26:38 2017 <<<
================ input data ========================
pseudopotential is not correctly formatted:H.vpp
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS/H.vpp
pseudopotential is not correctly formatted:C.vpp
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS/C.vpp
pseudopotential is not correctly formatted:N.vpp
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS/N.vpp
pseudopotential is not correctly formatted:O.vpp
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS/O.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-pbe0-C7H5N3O6-74010.movecs
new_filename: pspw-pbe0-C7H5N3O6-74010.movecs
converting : 90x 90x 90 --> 100x100x100
converting .... psi: 1 spin: 1
converting .... psi: 2 spin: 1
converting .... psi: 3 spin: 1
converting .... psi: 4 spin: 1
converting .... psi: 5 spin: 1
converting .... psi: 6 spin: 1
converting .... psi: 7 spin: 1
converting .... psi: 8 spin: 1
converting .... psi: 9 spin: 1
converting .... psi: 10 spin: 1
converting .... psi: 11 spin: 1
converting .... psi: 12 spin: 1
converting .... psi: 13 spin: 1
converting .... psi: 14 spin: 1
converting .... psi: 15 spin: 1
converting .... psi: 16 spin: 1
converting .... psi: 17 spin: 1
converting .... psi: 18 spin: 1
converting .... psi: 19 spin: 1
converting .... psi: 20 spin: 1
converting .... psi: 21 spin: 1
converting .... psi: 22 spin: 1
converting .... psi: 23 spin: 1
converting .... psi: 24 spin: 1
converting .... psi: 25 spin: 1
converting .... psi: 26 spin: 1
converting .... psi: 27 spin: 1
converting .... psi: 28 spin: 1
converting .... psi: 29 spin: 1
converting .... psi: 30 spin: 1
converting .... psi: 31 spin: 1
converting .... psi: 32 spin: 1
converting .... psi: 33 spin: 1
converting .... psi: 34 spin: 1
converting .... psi: 35 spin: 1
converting .... psi: 36 spin: 1
converting .... psi: 37 spin: 1
converting .... psi: 38 spin: 1
converting .... psi: 39 spin: 1
converting .... psi: 40 spin: 1
converting .... psi: 41 spin: 1
converting .... psi: 42 spin: 1
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe0-C7H5N3O6-74010.movecs
number of processors used: 6
processor grid : 6 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 = PBE0 (White and Bird) parameterization
- HFX relaxed
- HFX restricted orbitals : 1 2 3 4 5 6 7 8 9 10
- HFX restricted orbitals : 11 12 13 14 15 16 17 18 19 20
- HFX restricted orbitals : 21 22 23 24 25 26 27 28 29 30
- HFX restricted orbitals : 31 32 33 34 35 36 37 38 39 40
- HFX restricted orbitals : 41 42
- HFX free-space coulomb solver
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
elements involved in the cluster:
1: 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
2: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
3: 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: 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
total charge: 0.000
atomic composition:
H : 5 C : 7 N : 3 O : 6
number of electrons: spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
number of orbitals : spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 47143 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 19288 per task)
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Fri Oct 27 13:27:46 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1681557100E+03 -0.15575E-05 0.15129E-02
20 -0.1681557131E+03 -0.93248E-07 0.73630E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Fri Oct 27 15:23:02 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1681557131E+03 ( -0.80074E+01/ion)
total orbital energy: -0.5440304090E+02 ( -0.12953E+01/electron)
hartree energy : 0.7033138814E+03 ( 0.16746E+02/electron)
exc-corr energy : -0.3260293432E+02 ( -0.77626E+00/electron)
HF exchange energy : -0.9671934703E+01 ( -0.23028E+00/electron)
ion-ion energy : 0.5701621569E+03 ( 0.27151E+02/ion)
kinetic (planewave) : 0.1170752571E+03 ( 0.27875E+01/electron)
V_local (planewave) : -0.1511059703E+04 ( -0.35978E+02/electron)
V_nl (planewave) : -0.5372436229E+01 ( -0.12792E+00/electron)
V_Coul (planewave) : 0.1406627763E+04 ( 0.33491E+02/electron)
V_xc. (planewave) : -0.4233005186E+02 ( -0.10079E+01/electron)
K.S. HFX energy : -0.1934386941E+02 ( -0.46057E+00/electron)
Virial Coefficient : -0.1299458420E+01
orbital energies:
-0.3304828E+00 ( -8.993eV)
-0.3348357E+00 ( -9.111eV)
-0.3474093E+00 ( -9.454eV)
-0.3557832E+00 ( -9.681eV)
-0.3582115E+00 ( -9.748eV)
-0.3611479E+00 ( -9.827eV)
-0.3636334E+00 ( -9.895eV)
-0.3647985E+00 ( -9.927eV)
-0.3683985E+00 ( -10.025eV)
-0.3737192E+00 ( -10.169eV)
-0.3744494E+00 ( -10.189eV)
-0.4463779E+00 ( -12.147eV)
-0.4470370E+00 ( -12.165eV)
-0.4594520E+00 ( -12.502eV)
-0.4803564E+00 ( -13.071eV)
-0.4916938E+00 ( -13.380eV)
-0.5385408E+00 ( -14.655eV)
-0.5496941E+00 ( -14.958eV)
-0.5654974E+00 ( -15.388eV)
-0.5683682E+00 ( -15.466eV)
-0.5788649E+00 ( -15.752eV)
-0.5821821E+00 ( -15.842eV)
-0.5891603E+00 ( -16.032eV)
-0.5926033E+00 ( -16.126eV)
-0.5997920E+00 ( -16.321eV)
-0.6148655E+00 ( -16.731eV)
-0.6259293E+00 ( -17.033eV)
-0.6526416E+00 ( -17.759eV)
-0.6567600E+00 ( -17.871eV)
-0.7326254E+00 ( -19.936eV)
-0.7758927E+00 ( -21.113eV)
-0.7880219E+00 ( -21.443eV)
-0.8210238E+00 ( -22.341eV)
-0.9017735E+00 ( -24.539eV)
-0.9065674E+00 ( -24.669eV)
-0.9898995E+00 ( -26.937eV)
-0.1128945E+01 ( -30.720eV)
-0.1132150E+01 ( -30.808eV)
-0.1132253E+01 ( -30.810eV)
-0.1304270E+01 ( -35.491eV)
-0.1307627E+01 ( -35.583eV)
-0.1307786E+01 ( -35.587eV)
Total PSPW energy : -0.1681557131E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.0075, -0.0003, -0.0120 )
spin down ( 0.0075, -0.0003, -0.0120 )
total ( 0.0075, -0.0003, -0.0120 )
ionic ( 0.0114, 0.0002, -0.0183 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.3261, 0.0409, -0.5343 ) au
|mu| = 0.6273 au, 1.5942 Debye
Translation force removed: ( 0.00014 0.00011 -0.00023)
============= Ion Gradients =================
Ion Forces:
1 H ( -0.004521 0.000021 -0.007891 )
2 C ( -0.002579 0.000006 -0.004219 )
3 C ( 0.002481 0.000008 -0.004073 )
4 C ( 0.004895 -0.000371 0.000376 )
5 H ( 0.009069 -0.000641 0.000521 )
6 C ( 0.001325 -0.000185 0.004173 )
7 C ( -0.002061 0.000314 0.003340 )
8 C ( -0.004330 0.000167 0.000581 )
9 C ( -0.000656 -0.000411 0.001054 )
10 H ( -0.002008 0.008207 0.003916 )
11 H ( 0.004018 -0.004904 0.007173 )
12 H ( -0.008527 -0.004279 -0.000587 )
13 N ( 0.011725 -0.000960 0.001680 )
14 O ( -0.011452 -0.013236 -0.017308 )
15 O ( -0.012742 0.015181 0.014922 )
16 N ( -0.006809 -0.000013 -0.009736 )
17 O ( 0.019922 -0.014958 0.001489 )
18 O ( -0.006863 0.014823 0.018755 )
19 N ( -0.006364 0.000194 0.010091 )
20 O ( -0.011650 0.000732 -0.021752 )
21 O ( 0.024993 -0.001305 0.000796 )
C.O.M. ( -0.000000 -0.000000 0.000000 )
===============================================
|F| = 0.684565E-01
|F|/nion = 0.325984E-02
max|Fatom|= 0.250396E-01 ( 1.288eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe0-C7H5N3O6-74010.movecs
== Timing ==
cputime in seconds
prologue : 0.671617E+02
main loop : 0.691822E+04
epilogue : 0.841001E+00
total : 0.698623E+04
cputime/step: 0.164720E+03 ( 42 evalulations, 18 linesearches)
Time spent doing total step percent
total time : 0.698623E+04 0.166339E+03 100.0 %
i/o time : 0.601689E+02 0.143259E+01 0.9 %
FFTs : 0.631019E+04 0.150243E+03 90.3 %
dot products : 0.684713E+01 0.163027E+00 0.1 %
geodesic : 0.122830E+02 0.292453E+00 0.2 %
fmf_dgemm : 0.102296E+02 0.243562E+00 0.1 %
m_diagonalize : 0.116546E-01 0.277491E-03 0.0 %
exchange correlation : 0.600995E+01 0.143094E+00 0.1 %
local pseudopotentials : 0.140301E+01 0.334049E-01 0.0 %
non-local pseudopotentials : 0.161173E+02 0.383745E+00 0.2 %
structure factors : 0.237805E+00 0.566201E-02 0.0 %
phase factors : 0.581741E-04 0.138510E-05 0.0 %
masking and packing : 0.500152E+01 0.119084E+00 0.1 %
queue fft : 0.301733E+02 0.718413E+00 0.4 %
queue fft (serial) : 0.120908E+02 0.287877E+00 0.2 %
queue fft (message passing): 0.174488E+02 0.415449E+00 0.2 %
HFX potential : 0.683499E+04 0.162738E+03 97.8 %
non-local psp FFM : 0.449394E+01 0.106999E+00 0.1 %
non-local psp FMF : 0.106498E+02 0.253568E+00 0.2 %
non-local psp FFM A : 0.228928E+00 0.545067E-02 0.0 %
non-local psp FFM B : 0.351471E+01 0.836836E-01 0.1 %
== HFX Counters ==
HFX Evalulations = 42
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Fri Oct 27 15:23:04 2017 <<<
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -168.15571310 0.0D+00 0.02510 0.00811 0.00000 0.00000 21841.1
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 1.07796 0.00918
2 Stretch 2 3 1.38166 0.01599
3 Stretch 2 8 1.38430 0.01628
4 Stretch 3 4 1.38161 0.01567
5 Stretch 3 19 1.47765 0.01347
6 Stretch 4 5 1.07799 0.00919
7 Stretch 4 6 1.38438 0.01602
8 Stretch 6 7 1.40332 0.01597
9 Stretch 6 16 1.48122 0.01198
10 Stretch 7 8 1.40336 0.01602
11 Stretch 7 9 1.50377 0.01289
12 Stretch 8 13 1.48124 0.01227
13 Stretch 9 10 1.08925 0.00925
14 Stretch 9 11 1.08541 0.00945
15 Stretch 9 12 1.08541 0.00943
16 Stretch 13 14 1.22155 0.02463
17 Stretch 13 15 1.22195 0.02467
18 Stretch 16 17 1.22157 0.02497
19 Stretch 16 18 1.22196 0.02476
20 Stretch 19 20 1.22171 0.02474
21 Stretch 19 21 1.22189 0.02510
22 Bend 1 2 3 120.89370 -0.00026
23 Bend 1 2 8 120.93505 -0.00031
24 Bend 2 3 4 121.39649 -0.00091
25 Bend 2 3 19 119.29857 0.00068
26 Bend 2 8 7 124.06450 -0.00036
27 Bend 2 8 13 115.40162 0.00013
28 Bend 3 2 8 118.17119 0.00057
29 Bend 3 4 5 120.89603 -0.00034
30 Bend 3 4 6 118.16771 0.00074
31 Bend 3 19 20 117.15355 0.00061
32 Bend 3 19 21 117.18264 0.00051
33 Bend 4 3 19 119.30306 0.00023
34 Bend 4 6 7 124.06663 -0.00016
35 Bend 4 6 16 115.40421 -0.00019
36 Bend 5 4 6 120.93624 -0.00040
37 Bend 6 7 8 114.11357 0.00011
38 Bend 6 7 9 122.88672 -0.00009
39 Bend 6 16 17 116.91830 0.00027
40 Bend 6 16 18 117.34697 0.00030
41 Bend 7 6 16 120.52789 0.00035
42 Bend 7 8 13 120.53257 0.00022
43 Bend 7 9 10 110.44966 0.00038
44 Bend 7 9 11 111.00470 0.00031
45 Bend 7 9 12 111.00160 0.00032
46 Bend 8 7 9 122.88746 -0.00002
47 Bend 8 13 14 116.91832 0.00045
48 Bend 8 13 15 117.34819 0.00034
49 Bend 10 9 11 107.57340 -0.00031
50 Bend 10 9 12 107.56901 -0.00031
51 Bend 11 9 12 109.11608 -0.00044
52 Bend 14 13 15 125.71498 -0.00080
53 Bend 17 16 18 125.71621 -0.00057
54 Bend 20 19 21 125.66380 -0.00113
55 Torsion 1 2 3 4 178.46044 0.00007
56 Torsion 1 2 3 19 -1.03667 0.00003
57 Torsion 1 2 8 7 -178.81881 0.00005
58 Torsion 1 2 8 13 1.59669 0.00008
59 Torsion 2 3 4 5 -178.48618 -0.00006
60 Torsion 2 3 4 6 1.45671 -0.00004
61 Torsion 2 3 19 20 -0.40962 0.00005
62 Torsion 2 3 19 21 179.59968 -0.00005
63 Torsion 2 8 7 6 -0.70856 -0.00016
64 Torsion 2 8 7 9 175.53801 -0.00021
65 Torsion 2 8 13 14 -39.82044 -0.00023
66 Torsion 2 8 13 15 138.70518 -0.00033
67 Torsion 3 2 8 7 1.09320 0.00010
68 Torsion 3 2 8 13 -178.49130 0.00013
69 Torsion 3 4 6 7 -1.10414 -0.00005
70 Torsion 3 4 6 16 178.48571 -0.00007
71 Torsion 4 3 2 8 -1.45161 0.00002
72 Torsion 4 3 19 20 -179.91737 0.00002
73 Torsion 4 3 19 21 0.09193 -0.00008
74 Torsion 4 6 7 8 0.71418 0.00013
75 Torsion 4 6 7 9 -175.53242 0.00018
76 Torsion 4 6 16 17 39.83695 0.00008
77 Torsion 4 6 16 18 -138.68811 0.00022
78 Torsion 5 4 3 19 1.01091 -0.00003
79 Torsion 5 4 6 7 178.83872 -0.00003
80 Torsion 5 4 6 16 -1.57143 -0.00005
81 Torsion 6 4 3 19 -179.04620 -0.00001
82 Torsion 6 7 8 13 178.85570 -0.00019
83 Torsion 6 7 9 10 -92.06770 -0.00002
84 Torsion 6 7 9 11 27.16401 0.00003
85 Torsion 6 7 9 12 148.70807 -0.00009
86 Torsion 7 6 16 17 -140.55748 0.00005
87 Torsion 7 6 16 18 40.91746 0.00019
88 Torsion 7 8 13 14 140.57917 -0.00019
89 Torsion 7 8 13 15 -40.89522 -0.00029
90 Torsion 8 2 3 19 179.05128 -0.00002
91 Torsion 8 7 6 16 -178.85571 0.00016
92 Torsion 8 7 9 10 92.01251 0.00002
93 Torsion 8 7 9 11 -148.75578 0.00008
94 Torsion 8 7 9 12 -27.21172 -0.00004
95 Torsion 9 7 6 16 4.89769 0.00020
96 Torsion 9 7 8 13 -4.89773 -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 Fri Oct 27 15:23:04 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe0-C7H5N3O6-74010.movecs
number of processors used: 6
processor grid : 6 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 = PBE0 (White and Bird) parameterization
- HFX relaxed
- HFX restricted orbitals : 1 2 3 4 5 6 7 8 9 10
- HFX restricted orbitals : 11 12 13 14 15 16 17 18 19 20
- HFX restricted orbitals : 21 22 23 24 25 26 27 28 29 30
- HFX restricted orbitals : 31 32 33 34 35 36 37 38 39 40
- HFX restricted orbitals : 41 42
- HFX free-space coulomb solver
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
elements involved in the cluster:
1: 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
2: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
3: 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: 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
total charge: 0.000
atomic composition:
H : 5 C : 7 N : 3 O : 6
number of electrons: spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
number of orbitals : spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 47143 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 19288 per task)
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Fri Oct 27 15:23:13 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1681534360E+03 -0.32123E-02 0.28675E+00
- 10 steepest descent iterations performed
20 -0.1681595427E+03 -0.29495E-04 0.28389E-03
30 -0.1681596366E+03 -0.16140E-05 0.58327E-05
40 -0.1681596418E+03 -0.14786E-06 0.19171E-06
50 -0.1681596420E+03 -0.87295E-07 0.30146E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Fri Oct 27 20:14:04 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1681596420E+03 ( -0.80076E+01/ion)
total orbital energy: -0.5485658651E+02 ( -0.13061E+01/electron)
hartree energy : 0.7123008116E+03 ( 0.16960E+02/electron)
exc-corr energy : -0.3281273052E+02 ( -0.78126E+00/electron)
HF exchange energy : -0.9748944594E+01 ( -0.23212E+00/electron)
ion-ion energy : 0.5794554728E+03 ( 0.27593E+02/ion)
kinetic (planewave) : 0.1182972334E+03 ( 0.28166E+01/electron)
V_local (planewave) : -0.1530017313E+04 ( -0.36429E+02/electron)
V_nl (planewave) : -0.5634171597E+01 ( -0.13415E+00/electron)
V_Coul (planewave) : 0.1424601623E+04 ( 0.33919E+02/electron)
V_xc. (planewave) : -0.4260606921E+02 ( -0.10144E+01/electron)
K.S. HFX energy : -0.1949788919E+02 ( -0.46424E+00/electron)
Virial Coefficient : -0.1298897077E+01
orbital energies:
-0.3290075E+00 ( -8.953eV)
-0.3337961E+00 ( -9.083eV)
-0.3470766E+00 ( -9.445eV)
-0.3552544E+00 ( -9.667eV)
-0.3572791E+00 ( -9.722eV)
-0.3609638E+00 ( -9.822eV)
-0.3655603E+00 ( -9.947eV)
-0.3666762E+00 ( -9.978eV)
-0.3705007E+00 ( -10.082eV)
-0.3738234E+00 ( -10.172eV)
-0.3762647E+00 ( -10.239eV)
-0.4483829E+00 ( -12.201eV)
-0.4492340E+00 ( -12.224eV)
-0.4600004E+00 ( -12.517eV)
-0.4818762E+00 ( -13.113eV)
-0.4961754E+00 ( -13.502eV)
-0.5436149E+00 ( -14.793eV)
-0.5511531E+00 ( -14.998eV)
-0.5689224E+00 ( -15.481eV)
-0.5716038E+00 ( -15.554eV)
-0.5837320E+00 ( -15.884eV)
-0.5876980E+00 ( -15.992eV)
-0.5937891E+00 ( -16.158eV)
-0.6060995E+00 ( -16.493eV)
-0.6105907E+00 ( -16.615eV)
-0.6242524E+00 ( -16.987eV)
-0.6281498E+00 ( -17.093eV)
-0.6510365E+00 ( -17.716eV)
-0.6549790E+00 ( -17.823eV)
-0.7341680E+00 ( -19.978eV)
-0.7780700E+00 ( -21.173eV)
-0.7917919E+00 ( -21.546eV)
-0.8253453E+00 ( -22.459eV)
-0.9073859E+00 ( -24.691eV)
-0.9122991E+00 ( -24.825eV)
-0.9973242E+00 ( -27.139eV)
-0.1146372E+01 ( -31.195eV)
-0.1149089E+01 ( -31.269eV)
-0.1149215E+01 ( -31.272eV)
-0.1327672E+01 ( -36.128eV)
-0.1330904E+01 ( -36.216eV)
-0.1331164E+01 ( -36.223eV)
Total PSPW energy : -0.1681596420E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.0129, 0.0022, -0.0198 )
spin down ( 0.0129, 0.0022, -0.0198 )
total ( 0.0129, 0.0022, -0.0198 )
ionic ( 0.0166, 0.0026, -0.0259 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.3092, 0.0308, -0.5108 ) au
|mu| = 0.5979 au, 1.5195 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe0-C7H5N3O6-74010.movecs
== Timing ==
cputime in seconds
prologue : 0.770231E+01
main loop : 0.174524E+05
epilogue : 0.948055E+00
total : 0.174610E+05
cputime/step: 0.164645E+03 ( 106 evalulations, 42 linesearches)
Time spent doing total step percent
total time : 0.174610E+05 0.164726E+03 100.0 %
i/o time : 0.139039E+01 0.131169E-01 0.0 %
FFTs : 0.159655E+05 0.150618E+03 91.4 %
dot products : 0.172939E+02 0.163150E+00 0.1 %
geodesic : 0.277399E+02 0.261697E+00 0.2 %
fmf_dgemm : 0.220851E+02 0.208350E+00 0.1 %
m_diagonalize : 0.267463E-01 0.252323E-03 0.0 %
exchange correlation : 0.150795E+02 0.142259E+00 0.1 %
local pseudopotentials : 0.493186E+00 0.465270E-02 0.0 %
non-local pseudopotentials : 0.383651E+02 0.361935E+00 0.2 %
structure factors : 0.533857E+00 0.503639E-02 0.0 %
phase factors : 0.569820E-04 0.537566E-06 0.0 %
masking and packing : 0.131223E+02 0.123795E+00 0.1 %
queue fft : 0.761203E+02 0.718116E+00 0.4 %
queue fft (serial) : 0.304375E+02 0.287146E+00 0.2 %
queue fft (message passing): 0.441305E+02 0.416326E+00 0.3 %
HFX potential : 0.172498E+05 0.162734E+03 98.8 %
non-local psp FFM : 0.114545E+02 0.108061E+00 0.1 %
non-local psp FMF : 0.260888E+02 0.246121E+00 0.1 %
non-local psp FFM A : 0.555934E+00 0.524466E-02 0.0 %
non-local psp FFM B : 0.835401E+01 0.788114E-01 0.0 %
== HFX Counters ==
HFX Evalulations = 106
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Fri Oct 27 20:14:05 2017 <<<
Line search:
step= 1.00 grad=-1.4D-02 hess= 1.0D-02 energy= -168.159642 mode=downhill
new step= 0.69 predicted energy= -168.160615
--------
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 H 1.0000 1.06920951 -0.03761163 2.30594098
2 C 6.0000 0.56052396 -0.02169499 1.36644894
3 C 6.0000 -0.80685805 0.02829256 1.30555306
4 C 6.0000 -1.47203690 0.08144338 0.10917561
5 H 1.0000 -2.53807973 0.14496421 0.07464139
6 C 6.0000 -0.72675631 0.05205258 -1.04287049
7 C 6.0000 0.66262132 -0.00675396 -1.07274499
8 C 6.0000 1.25642825 -0.04810690 0.18432319
9 C 6.0000 1.44936999 0.05725888 -2.33831475
10 H 1.0000 1.63325609 -0.93728809 -2.71562719
11 H 1.0000 0.91311386 0.60031850 -3.09609829
12 H 1.0000 2.40338429 0.52565681 -2.17329536
13 N 7.0000 2.71649425 -0.13425808 0.31562474
14 O 8.0000 3.22016959 0.51263628 1.19520131
15 O 8.0000 3.29565129 -0.86261034 -0.44643919
16 N 7.0000 -1.49656772 0.07795061 -2.29347246
17 O 8.0000 -2.45726735 0.79997488 -2.32438985
18 O 8.0000 -1.12591389 -0.64145427 -3.18317985
19 N 7.0000 -1.57484498 0.03644965 2.55162062
20 O 8.0000 -0.94933069 -0.01024051 3.57754944
21 O 8.0000 -2.77222338 0.08773611 2.45473693
Atomic Mass
-----------
H 1.007825
C 12.000000
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1112.8829970385
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.4249861601 0.1895803613 -0.6250730254
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Fri Oct 27 20:14:06 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe0-C7H5N3O6-74010.movecs
number of processors used: 6
processor grid : 6 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 = PBE0 (White and Bird) parameterization
- HFX relaxed
- HFX restricted orbitals : 1 2 3 4 5 6 7 8 9 10
- HFX restricted orbitals : 11 12 13 14 15 16 17 18 19 20
- HFX restricted orbitals : 21 22 23 24 25 26 27 28 29 30
- HFX restricted orbitals : 31 32 33 34 35 36 37 38 39 40
- HFX restricted orbitals : 41 42
- HFX free-space coulomb solver
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
elements involved in the cluster:
1: 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
2: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
3: 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: 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
total charge: 0.000
atomic composition:
H : 5 C : 7 N : 3 O : 6
number of electrons: spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
number of orbitals : spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 47143 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 19288 per task)
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Fri Oct 27 20:14:14 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1681601013E+03 -0.31085E-03 0.27605E-01
20 -0.1681606893E+03 -0.67388E-05 0.36391E-04
30 -0.1681607069E+03 -0.30521E-06 0.10338E-05
40 -0.1681607075E+03 -0.98216E-07 0.10121E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Fri Oct 27 23:48:20 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1681607075E+03 ( -0.80077E+01/ion)
total orbital energy: -0.5471510915E+02 ( -0.13027E+01/electron)
hartree energy : 0.7095019495E+03 ( 0.16893E+02/electron)
exc-corr energy : -0.3274702972E+02 ( -0.77969E+00/electron)
HF exchange energy : -0.9724848088E+01 ( -0.23154E+00/electron)
ion-ion energy : 0.5765589039E+03 ( 0.27455E+02/ion)
kinetic (planewave) : 0.1179116966E+03 ( 0.28074E+01/electron)
V_local (planewave) : -0.1524108734E+04 ( -0.36288E+02/electron)
V_nl (planewave) : -0.5552645543E+01 ( -0.13221E+00/electron)
V_Coul (planewave) : 0.1419003899E+04 ( 0.33786E+02/electron)
V_xc. (planewave) : -0.4251962896E+02 ( -0.10124E+01/electron)
K.S. HFX energy : -0.1944969618E+02 ( -0.46309E+00/electron)
Virial Coefficient : -0.1299083246E+01
orbital energies:
-0.3294814E+00 ( -8.966eV)
-0.3341356E+00 ( -9.092eV)
-0.3471877E+00 ( -9.448eV)
-0.3554700E+00 ( -9.673eV)
-0.3576055E+00 ( -9.731eV)
-0.3610165E+00 ( -9.824eV)
-0.3649704E+00 ( -9.931eV)
-0.3660752E+00 ( -9.961eV)
-0.3698671E+00 ( -10.065eV)
-0.3738079E+00 ( -10.172eV)
-0.3756997E+00 ( -10.223eV)
-0.4479795E+00 ( -12.190eV)
-0.4483491E+00 ( -12.200eV)
-0.4598447E+00 ( -12.513eV)
-0.4813949E+00 ( -13.100eV)
-0.4947852E+00 ( -13.464eV)
-0.5420782E+00 ( -14.751eV)
-0.5507261E+00 ( -14.986eV)
-0.5678892E+00 ( -15.453eV)
-0.5706642E+00 ( -15.529eV)
-0.5823126E+00 ( -15.846eV)
-0.5861302E+00 ( -15.950eV)
-0.5923798E+00 ( -16.120eV)
-0.6018572E+00 ( -16.377eV)
-0.6070899E+00 ( -16.520eV)
-0.6212992E+00 ( -16.907eV)
-0.6275228E+00 ( -17.076eV)
-0.6515028E+00 ( -17.728eV)
-0.6554786E+00 ( -17.837eV)
-0.7336702E+00 ( -19.964eV)
-0.7773449E+00 ( -21.153eV)
-0.7904923E+00 ( -21.511eV)
-0.8239705E+00 ( -22.422eV)
-0.9056187E+00 ( -24.643eV)
-0.9104888E+00 ( -24.776eV)
-0.9950238E+00 ( -27.076eV)
-0.1140840E+01 ( -31.044eV)
-0.1143759E+01 ( -31.124eV)
-0.1143881E+01 ( -31.127eV)
-0.1320339E+01 ( -35.929eV)
-0.1323661E+01 ( -36.019eV)
-0.1323863E+01 ( -36.024eV)
Total PSPW energy : -0.1681607075E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.0112, 0.0015, -0.0174 )
spin down ( 0.0112, 0.0015, -0.0174 )
total ( 0.0112, 0.0015, -0.0174 )
ionic ( 0.0150, 0.0019, -0.0236 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.3150, 0.0338, -0.5187 ) au
|mu| = 0.6078 au, 1.5448 Debye
Translation force removed: ( -0.00007 0.00004 0.00005)
============= Ion Gradients =================
Ion Forces:
1 H ( -0.001488 0.000040 -0.002897 )
2 C ( -0.000830 0.000002 -0.001832 )
3 C ( 0.001161 -0.000018 -0.001838 )
4 C ( 0.002072 -0.000187 -0.000066 )
5 H ( 0.003264 -0.000171 0.000063 )
6 C ( 0.000737 -0.000099 0.001058 )
7 C ( -0.000192 0.000130 0.000431 )
8 C ( -0.001160 0.000060 -0.000279 )
9 C ( -0.000511 -0.000102 0.000913 )
10 H ( -0.000423 0.003059 0.000992 )
11 H ( 0.001902 -0.001777 0.002206 )
12 H ( -0.002893 -0.001539 -0.000755 )
13 N ( -0.004019 0.000647 -0.000306 )
14 O ( 0.001313 0.002223 0.003269 )
15 O ( 0.001484 -0.002693 -0.003026 )
16 N ( 0.002019 0.000200 0.003301 )
17 O ( -0.003139 0.002920 0.000643 )
18 O ( 0.001621 -0.002784 -0.003149 )
19 N ( 0.002273 -0.000268 -0.003529 )
20 O ( 0.001869 -0.000063 0.003834 )
21 O ( -0.004390 0.000099 0.000157 )
C.O.M. ( -0.000000 -0.000000 -0.000000 )
===============================================
|F| = 0.153048E-01
|F|/nion = 0.728801E-03
max|Fatom|= 0.450551E-02 ( 0.232eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe0-C7H5N3O6-74010.movecs
== Timing ==
cputime in seconds
prologue : 0.789899E+01
main loop : 0.128478E+05
epilogue : 0.947198E+00
total : 0.128567E+05
cputime/step: 0.164716E+03 ( 78 evalulations, 34 linesearches)
Time spent doing total step percent
total time : 0.128567E+05 0.164829E+03 100.0 %
i/o time : 0.151189E+01 0.193832E-01 0.0 %
FFTs : 0.117458E+05 0.150588E+03 91.4 %
dot products : 0.129489E+02 0.166011E+00 0.1 %
geodesic : 0.228148E+02 0.292498E+00 0.2 %
fmf_dgemm : 0.181914E+02 0.233223E+00 0.1 %
m_diagonalize : 0.215909E-01 0.276807E-03 0.0 %
exchange correlation : 0.111420E+02 0.142846E+00 0.1 %
local pseudopotentials : 0.162672E+01 0.208554E-01 0.0 %
non-local pseudopotentials : 0.287693E+02 0.368837E+00 0.2 %
structure factors : 0.415819E+00 0.533101E-02 0.0 %
phase factors : 0.691404E-04 0.886415E-06 0.0 %
masking and packing : 0.955179E+01 0.122459E+00 0.1 %
queue fft : 0.562348E+02 0.720959E+00 0.4 %
queue fft (serial) : 0.217711E+02 0.279117E+00 0.2 %
queue fft (message passing): 0.333352E+02 0.427374E+00 0.3 %
HFX potential : 0.126957E+05 0.162766E+03 98.7 %
non-local psp FFM : 0.849314E+01 0.108886E+00 0.1 %
non-local psp FMF : 0.190262E+02 0.243926E+00 0.1 %
non-local psp FFM A : 0.407272E+00 0.522143E-02 0.0 %
non-local psp FFM B : 0.610962E+01 0.783284E-01 0.0 %
== HFX Counters ==
HFX Evalulations = 78
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Fri Oct 27 23:48:22 2017 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -168.16070748 -5.0D-03 0.00448 0.00166 0.03142 0.08555 52158.9
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 1.06848 0.00324
2 Stretch 2 3 1.36965 0.00368
3 Stretch 2 8 1.37201 0.00348
4 Stretch 3 4 1.36989 0.00364
5 Stretch 3 19 1.46375 -0.00067
6 Stretch 4 5 1.06849 0.00324
7 Stretch 4 6 1.37241 0.00342
8 Stretch 6 7 1.39094 0.00354
9 Stretch 6 16 1.46877 0.00098
10 Stretch 7 8 1.39088 0.00369
11 Stretch 7 9 1.49156 0.00408
12 Stretch 8 13 1.46849 0.00132
13 Stretch 9 10 1.07949 0.00325
14 Stretch 9 11 1.07551 0.00342
15 Stretch 9 12 1.07553 0.00337
16 Stretch 13 14 1.20242 -0.00419
17 Stretch 13 15 1.20277 -0.00419
18 Stretch 16 17 1.20217 -0.00424
19 Stretch 16 18 1.20271 -0.00448
20 Stretch 19 20 1.20249 -0.00425
21 Stretch 19 21 1.20239 -0.00440
22 Bend 1 2 3 120.99278 0.00024
23 Bend 1 2 8 121.05252 0.00026
24 Bend 2 3 4 121.66901 0.00060
25 Bend 2 3 19 119.08835 -0.00026
26 Bend 2 8 7 124.16620 0.00013
27 Bend 2 8 13 115.36598 0.00005
28 Bend 3 2 8 117.95458 -0.00050
29 Bend 3 4 5 120.99680 0.00026
30 Bend 3 4 6 117.94275 -0.00052
31 Bend 3 19 20 116.94605 -0.00015
32 Bend 3 19 21 117.00905 -0.00025
33 Bend 4 3 19 119.24060 -0.00034
34 Bend 4 6 7 124.15043 0.00029
35 Bend 4 6 16 115.45144 0.00018
36 Bend 5 4 6 121.06041 0.00027
37 Bend 6 7 8 114.09778 0.00000
38 Bend 6 7 9 122.90751 -0.00013
39 Bend 6 16 17 116.82911 0.00055
40 Bend 6 16 18 117.24526 -0.00007
41 Bend 7 6 16 120.39696 -0.00047
42 Bend 7 8 13 120.46666 -0.00018
43 Bend 7 9 10 110.29677 -0.00004
44 Bend 7 9 11 110.88545 -0.00015
45 Bend 7 9 12 110.87799 -0.00012
46 Bend 8 7 9 122.88437 0.00013
47 Bend 8 13 14 116.76459 0.00015
48 Bend 8 13 15 117.23443 0.00031
49 Bend 10 9 11 107.68983 0.00010
50 Bend 10 9 12 107.68376 0.00011
51 Bend 11 9 12 109.29768 0.00011
52 Bend 14 13 15 125.98412 -0.00046
53 Bend 17 16 18 125.90946 -0.00048
54 Bend 20 19 21 126.04485 0.00040
55 Torsion 1 2 3 4 178.41634 0.00005
56 Torsion 1 2 3 19 -1.05914 0.00002
57 Torsion 1 2 8 7 -178.85183 0.00000
58 Torsion 1 2 8 13 1.53839 0.00001
59 Torsion 2 3 4 5 -178.44553 -0.00007
60 Torsion 2 3 4 6 1.48438 -0.00003
61 Torsion 2 3 19 20 -0.44305 -0.00007
62 Torsion 2 3 19 21 179.63465 -0.00001
63 Torsion 2 8 7 6 -0.59828 -0.00008
64 Torsion 2 8 7 9 175.68097 -0.00008
65 Torsion 2 8 13 14 -39.66227 -0.00010
66 Torsion 2 8 13 15 138.93452 -0.00003
67 Torsion 3 2 8 7 1.02650 0.00000
68 Torsion 3 2 8 13 -178.58328 0.00001
69 Torsion 3 4 6 7 -1.07388 -0.00005
70 Torsion 3 4 6 16 178.53388 -0.00012
71 Torsion 4 3 2 8 -1.46207 0.00005
72 Torsion 4 3 19 20 -179.93144 -0.00010
73 Torsion 4 3 19 21 0.14626 -0.00004
74 Torsion 4 6 7 8 0.62275 0.00011
75 Torsion 4 6 7 9 -175.65553 0.00009
76 Torsion 4 6 16 17 39.78327 -0.00002
77 Torsion 4 6 16 18 -138.84151 0.00000
78 Torsion 5 4 3 19 1.02916 -0.00004
79 Torsion 5 4 6 7 178.85598 -0.00001
80 Torsion 5 4 6 16 -1.53626 -0.00009
81 Torsion 6 4 3 19 -179.04093 -0.00000
82 Torsion 6 7 8 13 178.99264 -0.00009
83 Torsion 6 7 9 10 -92.04917 0.00003
84 Torsion 6 7 9 11 27.15268 0.00003
85 Torsion 6 7 9 12 148.76130 -0.00001
86 Torsion 7 6 16 17 -140.59307 -0.00009
87 Torsion 7 6 16 18 40.78216 -0.00007
88 Torsion 7 8 13 14 140.71233 -0.00009
89 Torsion 7 8 13 15 -40.69088 -0.00002
90 Torsion 8 2 3 19 179.06245 0.00002
91 Torsion 8 7 6 16 -178.96664 0.00019
92 Torsion 8 7 9 10 91.99696 0.00001
93 Torsion 8 7 9 11 -148.80119 0.00002
94 Torsion 8 7 9 12 -27.19257 -0.00003
95 Torsion 9 7 6 16 4.75509 0.00017
96 Torsion 9 7 8 13 -4.72811 -0.00008
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Fri Oct 27 23:48:22 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe0-C7H5N3O6-74010.movecs
number of processors used: 6
processor grid : 6 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 = PBE0 (White and Bird) parameterization
- HFX relaxed
- HFX restricted orbitals : 1 2 3 4 5 6 7 8 9 10
- HFX restricted orbitals : 11 12 13 14 15 16 17 18 19 20
- HFX restricted orbitals : 21 22 23 24 25 26 27 28 29 30
- HFX restricted orbitals : 31 32 33 34 35 36 37 38 39 40
- HFX restricted orbitals : 41 42
- HFX free-space coulomb solver
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
elements involved in the cluster:
1: 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
2: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
3: 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: 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
total charge: 0.000
atomic composition:
H : 5 C : 7 N : 3 O : 6
number of electrons: spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
number of orbitals : spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 47143 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 19288 per task)
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Fri Oct 27 23:48:31 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1681607190E+03 -0.10600E-03 0.68935E-02
20 -0.1681609540E+03 -0.35720E-05 0.12155E-04
30 -0.1681609642E+03 -0.26183E-06 0.28002E-06
40 -0.1681609650E+03 -0.95000E-07 0.16105E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Oct 28 03:28:08 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1681609650E+03 ( -0.80077E+01/ion)
total orbital energy: -0.5473323952E+02 ( -0.13032E+01/electron)
hartree energy : 0.7101101567E+03 ( 0.16907E+02/electron)
exc-corr energy : -0.3275605880E+02 ( -0.77991E+00/electron)
HF exchange energy : -0.9727483299E+01 ( -0.23161E+00/electron)
ion-ion energy : 0.5771796763E+03 ( 0.27485E+02/ion)
kinetic (planewave) : 0.1179379604E+03 ( 0.28080E+01/electron)
V_local (planewave) : -0.1525355458E+04 ( -0.36318E+02/electron)
V_nl (planewave) : -0.5549757989E+01 ( -0.13214E+00/electron)
V_Coul (planewave) : 0.1420220313E+04 ( 0.33815E+02/electron)
V_xc. (planewave) : -0.4253133036E+02 ( -0.10127E+01/electron)
K.S. HFX energy : -0.1945496660E+02 ( -0.46321E+00/electron)
Virial Coefficient : -0.1299125683E+01
orbital energies:
-0.3300769E+00 ( -8.982eV)
-0.3349702E+00 ( -9.115eV)
-0.3470055E+00 ( -9.443eV)
-0.3559705E+00 ( -9.687eV)
-0.3576746E+00 ( -9.733eV)
-0.3614371E+00 ( -9.835eV)
-0.3647542E+00 ( -9.926eV)
-0.3660749E+00 ( -9.961eV)
-0.3699828E+00 ( -10.068eV)
-0.3737693E+00 ( -10.171eV)
-0.3763362E+00 ( -10.241eV)
-0.4487716E+00 ( -12.212eV)
-0.4497835E+00 ( -12.239eV)
-0.4609583E+00 ( -12.543eV)
-0.4820615E+00 ( -13.118eV)
-0.4965600E+00 ( -13.512eV)
-0.5424661E+00 ( -14.761eV)
-0.5516985E+00 ( -15.013eV)
-0.5674988E+00 ( -15.443eV)
-0.5708279E+00 ( -15.533eV)
-0.5823813E+00 ( -15.848eV)
-0.5862201E+00 ( -15.952eV)
-0.5927434E+00 ( -16.129eV)
-0.6003860E+00 ( -16.337eV)
-0.6064462E+00 ( -16.502eV)
-0.6215237E+00 ( -16.913eV)
-0.6277020E+00 ( -17.081eV)
-0.6526171E+00 ( -17.759eV)
-0.6566768E+00 ( -17.869eV)
-0.7353347E+00 ( -20.010eV)
-0.7785073E+00 ( -21.184eV)
-0.7917337E+00 ( -21.544eV)
-0.8258171E+00 ( -22.472eV)
-0.9069915E+00 ( -24.681eV)
-0.9120241E+00 ( -24.818eV)
-0.9976169E+00 ( -27.147eV)
-0.1138413E+01 ( -30.978eV)
-0.1142358E+01 ( -31.085eV)
-0.1142580E+01 ( -31.091eV)
-0.1317468E+01 ( -35.850eV)
-0.1321110E+01 ( -35.950eV)
-0.1321291E+01 ( -35.954eV)
Total PSPW energy : -0.1681609650E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.0105, 0.0029, -0.0176 )
spin down ( 0.0105, 0.0029, -0.0176 )
total ( 0.0105, 0.0029, -0.0176 )
ionic ( 0.0143, 0.0032, -0.0239 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.3233, 0.0303, -0.5296 ) au
|mu| = 0.6212 au, 1.5789 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe0-C7H5N3O6-74010.movecs
== Timing ==
cputime in seconds
prologue : 0.789063E+01
main loop : 0.131782E+05
epilogue : 0.944731E+00
total : 0.131870E+05
cputime/step: 0.164727E+03 ( 80 evalulations, 35 linesearches)
Time spent doing total step percent
total time : 0.131870E+05 0.164838E+03 100.0 %
i/o time : 0.150500E+01 0.188124E-01 0.0 %
FFTs : 0.120542E+05 0.150677E+03 91.4 %
dot products : 0.127050E+02 0.158813E+00 0.1 %
geodesic : 0.234328E+02 0.292910E+00 0.2 %
fmf_dgemm : 0.188466E+02 0.235582E+00 0.1 %
m_diagonalize : 0.221500E-01 0.276875E-03 0.0 %
exchange correlation : 0.113965E+02 0.142456E+00 0.1 %
local pseudopotentials : 0.739556E+00 0.924445E-02 0.0 %
non-local pseudopotentials : 0.295196E+02 0.368994E+00 0.2 %
structure factors : 0.412951E+00 0.516189E-02 0.0 %
phase factors : 0.722408E-04 0.903010E-06 0.0 %
masking and packing : 0.992073E+01 0.124009E+00 0.1 %
queue fft : 0.574254E+02 0.717818E+00 0.4 %
queue fft (serial) : 0.232147E+02 0.290183E+00 0.2 %
queue fft (message passing): 0.330495E+02 0.413118E+00 0.3 %
HFX potential : 0.130232E+05 0.162791E+03 98.8 %
non-local psp FFM : 0.869242E+01 0.108655E+00 0.1 %
non-local psp FMF : 0.202118E+02 0.252647E+00 0.2 %
non-local psp FFM A : 0.427421E+00 0.534276E-02 0.0 %
non-local psp FFM B : 0.641565E+01 0.801956E-01 0.0 %
== HFX Counters ==
HFX Evalulations = 80
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Oct 28 03:28:09 2017 <<<
Line search:
step= 1.00 grad=-6.5D-04 hess= 3.9D-04 energy= -168.160965 mode=downhill
new step= 0.83 predicted energy= -168.160977
--------
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 H 1.0000 1.06596170 -0.03603233 2.29469994
2 C 6.0000 0.55895280 -0.02111203 1.35942224
3 C 6.0000 -0.80457863 0.02750733 1.30120290
4 C 6.0000 -1.46526230 0.08021815 0.10680833
5 H 1.0000 -2.52677348 0.14357696 0.07182825
6 C 6.0000 -0.72326962 0.05138988 -1.04296682
7 C 6.0000 0.66218506 -0.00750203 -1.07218117
8 C 6.0000 1.25408487 -0.04743492 0.18129089
9 C 6.0000 1.44758830 0.05490517 -2.33243236
10 H 1.0000 1.63127427 -0.93571646 -2.70692965
11 H 1.0000 0.91546723 0.59438240 -3.08885503
12 H 1.0000 2.39754890 0.52094342 -2.16835389
13 N 7.0000 2.71173739 -0.13168653 0.31434889
14 O 8.0000 3.21317525 0.51705171 1.19767737
15 O 8.0000 3.29172242 -0.86176386 -0.44986684
16 N 7.0000 -1.49510045 0.07965076 -2.29002806
17 O 8.0000 -2.45630679 0.80601699 -2.31331564
18 O 8.0000 -1.12680135 -0.64063294 -3.18415726
19 N 7.0000 -1.57236614 0.03524745 2.54745102
20 O 8.0000 -0.94595275 -0.00971643 3.57626429
21 O 8.0000 -2.77294330 0.08542300 2.45247640
Atomic Mass
-----------
H 1.007825
C 12.000000
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1113.9047908086
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.3679768535 0.3184053083 -0.6722075286
****************************************************
* *
* 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 Oct 28 03:28:09 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe0-C7H5N3O6-74010.movecs
number of processors used: 6
processor grid : 6 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 = PBE0 (White and Bird) parameterization
- HFX relaxed
- HFX restricted orbitals : 1 2 3 4 5 6 7 8 9 10
- HFX restricted orbitals : 11 12 13 14 15 16 17 18 19 20
- HFX restricted orbitals : 21 22 23 24 25 26 27 28 29 30
- HFX restricted orbitals : 31 32 33 34 35 36 37 38 39 40
- HFX restricted orbitals : 41 42
- HFX free-space coulomb solver
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
elements involved in the cluster:
1: 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
2: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
3: 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: 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
total charge: 0.000
atomic composition:
H : 5 C : 7 N : 3 O : 6
number of electrons: spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
number of orbitals : spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 47143 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 19288 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 Oct 28 03:28:18 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1681609700E+03 -0.31782E-05 0.20565E-03
20 -0.1681609771E+03 -0.10618E-06 0.37235E-06
30 -0.1681609772E+03 -0.76842E-07 0.31331E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Oct 28 05:42:48 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1681609772E+03 ( -0.80077E+01/ion)
total orbital energy: -0.5473045965E+02 ( -0.13031E+01/electron)
hartree energy : 0.7100042140E+03 ( 0.16905E+02/electron)
exc-corr energy : -0.3275448691E+02 ( -0.77987E+00/electron)
HF exchange energy : -0.9727026576E+01 ( -0.23160E+00/electron)
ion-ion energy : 0.5770718634E+03 ( 0.27480E+02/ion)
kinetic (planewave) : 0.1179333200E+03 ( 0.28079E+01/electron)
V_local (planewave) : -0.1525138597E+04 ( -0.36313E+02/electron)
V_nl (planewave) : -0.5550264064E+01 ( -0.13215E+00/electron)
V_Coul (planewave) : 0.1420008428E+04 ( 0.33810E+02/electron)
V_xc. (planewave) : -0.4252929335E+02 ( -0.10126E+01/electron)
K.S. HFX energy : -0.1945405315E+02 ( -0.46319E+00/electron)
Virial Coefficient : -0.1299121626E+01
orbital energies:
-0.3299832E+00 ( -8.979eV)
-0.3348397E+00 ( -9.112eV)
-0.3470279E+00 ( -9.443eV)
-0.3558805E+00 ( -9.684eV)
-0.3576515E+00 ( -9.732eV)
-0.3613600E+00 ( -9.833eV)
-0.3647897E+00 ( -9.927eV)
-0.3660593E+00 ( -9.961eV)
-0.3699521E+00 ( -10.067eV)
-0.3737654E+00 ( -10.171eV)
-0.3762326E+00 ( -10.238eV)
-0.4486598E+00 ( -12.209eV)
-0.4495642E+00 ( -12.233eV)
-0.4607984E+00 ( -12.539eV)
-0.4819808E+00 ( -13.115eV)
-0.4962810E+00 ( -13.505eV)
-0.5424106E+00 ( -14.760eV)
-0.5515557E+00 ( -15.009eV)
-0.5675590E+00 ( -15.444eV)
-0.5708017E+00 ( -15.532eV)
-0.5823637E+00 ( -15.847eV)
-0.5862128E+00 ( -15.952eV)
-0.5926886E+00 ( -16.128eV)
-0.6006331E+00 ( -16.344eV)
-0.6065477E+00 ( -16.505eV)
-0.6214809E+00 ( -16.911eV)
-0.6276659E+00 ( -17.080eV)
-0.6524258E+00 ( -17.754eV)
-0.6564715E+00 ( -17.864eV)
-0.7350721E+00 ( -20.002eV)
-0.7783294E+00 ( -21.180eV)
-0.7915179E+00 ( -21.538eV)
-0.8255178E+00 ( -22.464eV)
-0.9067658E+00 ( -24.675eV)
-0.9117742E+00 ( -24.811eV)
-0.9971949E+00 ( -27.135eV)
-0.1138821E+01 ( -30.989eV)
-0.1142588E+01 ( -31.092eV)
-0.1142792E+01 ( -31.097eV)
-0.1317954E+01 ( -35.864eV)
-0.1321546E+01 ( -35.961eV)
-0.1321714E+01 ( -35.966eV)
Total PSPW energy : -0.1681609772E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.0106, 0.0026, -0.0176 )
spin down ( 0.0106, 0.0026, -0.0176 )
total ( 0.0106, 0.0026, -0.0176 )
ionic ( 0.0144, 0.0030, -0.0238 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.3220, 0.0310, -0.5279 ) au
|mu| = 0.6191 au, 1.5736 Debye
Translation force removed: ( -0.00005 0.00002 0.00004)
============= Ion Gradients =================
Ion Forces:
1 H ( 0.000006 0.000009 -0.000153 )
2 C ( -0.000084 -0.000021 -0.000026 )
3 C ( -0.000534 -0.000035 0.000741 )
4 C ( 0.000100 -0.000103 0.000162 )
5 H ( 0.000127 0.000011 -0.000046 )
6 C ( -0.000385 -0.000224 -0.000882 )
7 C ( 0.000433 0.000066 -0.000820 )
8 C ( 0.001058 -0.000001 0.000077 )
9 C ( -0.000689 -0.000022 0.000865 )
10 H ( 0.000095 0.000323 -0.000089 )
11 H ( 0.000276 -0.000209 -0.000005 )
12 H ( -0.000201 -0.000193 -0.000334 )
13 N ( -0.001316 0.000293 -0.000004 )
14 O ( 0.000560 -0.000488 -0.000296 )
15 O ( 0.000600 0.000063 0.000272 )
16 N ( 0.000733 0.000276 0.000822 )
17 O ( -0.000022 -0.000074 -0.000506 )
18 O ( -0.000605 0.000397 -0.000102 )
19 N ( 0.000093 -0.000083 -0.000209 )
20 O ( -0.000159 0.000084 0.000028 )
21 O ( 0.000093 -0.000145 0.000061 )
C.O.M. ( 0.000000 0.000000 0.000000 )
===============================================
|F| = 0.326435E-02
|F|/nion = 0.155445E-03
max|Fatom|= 0.134840E-02 ( 0.069eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe0-C7H5N3O6-74010.movecs
== Timing ==
cputime in seconds
prologue : 0.784778E+01
main loop : 0.807287E+04
epilogue : 0.837185E+00
total : 0.808155E+04
cputime/step: 0.164752E+03 ( 49 evalulations, 21 linesearches)
Time spent doing total step percent
total time : 0.808156E+04 0.164930E+03 100.0 %
i/o time : 0.133421E+01 0.272287E-01 0.0 %
FFTs : 0.737649E+04 0.150541E+03 91.3 %
dot products : 0.844080E+01 0.172261E+00 0.1 %
geodesic : 0.141606E+02 0.288992E+00 0.2 %
fmf_dgemm : 0.113544E+02 0.231723E+00 0.1 %
m_diagonalize : 0.135927E-01 0.277402E-03 0.0 %
exchange correlation : 0.697465E+01 0.142340E+00 0.1 %
local pseudopotentials : 0.139191E+01 0.284063E-01 0.0 %
non-local pseudopotentials : 0.185031E+02 0.377615E+00 0.2 %
structure factors : 0.270004E+00 0.551029E-02 0.0 %
phase factors : 0.789156E-04 0.161052E-05 0.0 %
masking and packing : 0.580628E+01 0.118496E+00 0.1 %
queue fft : 0.355357E+02 0.725218E+00 0.4 %
queue fft (serial) : 0.148100E+02 0.302245E+00 0.2 %
queue fft (message passing): 0.200034E+02 0.408233E+00 0.2 %
HFX potential : 0.797642E+04 0.162784E+03 98.7 %
non-local psp FFM : 0.532053E+01 0.108582E+00 0.1 %
non-local psp FMF : 0.121561E+02 0.248085E+00 0.2 %
non-local psp FFM A : 0.268650E+00 0.548266E-02 0.0 %
non-local psp FFM B : 0.399657E+01 0.815627E-01 0.0 %
== HFX Counters ==
HFX Evalulations = 49
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Oct 28 05:42:51 2017 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 2 -168.16097723 -2.7D-04 0.00074 0.00018 0.00789 0.02136 73427.7
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 1.06397 0.00012
2 Stretch 2 3 1.36564 -0.00037
3 Stretch 2 8 1.36817 -0.00045
4 Stretch 3 4 1.36596 -0.00018
5 Stretch 3 19 1.46379 0.00005
6 Stretch 4 5 1.06398 0.00011
7 Stretch 4 6 1.36871 -0.00037
8 Stretch 6 7 1.38701 -0.00028
9 Stretch 6 16 1.46686 0.00026
10 Stretch 7 8 1.38677 -0.00053
11 Stretch 7 9 1.48627 0.00074
12 Stretch 8 13 1.46614 0.00018
13 Stretch 9 10 1.07486 0.00024
14 Stretch 9 11 1.07068 0.00026
15 Stretch 9 12 1.07077 0.00032
16 Stretch 13 14 1.20523 0.00020
17 Stretch 13 15 1.20558 -0.00002
18 Stretch 16 17 1.20502 0.00005
19 Stretch 16 18 1.20579 0.00032
20 Stretch 19 20 1.20535 0.00006
21 Stretch 19 21 1.20537 0.00008
22 Bend 1 2 3 120.91500 0.00004
23 Bend 1 2 8 120.96849 0.00009
24 Bend 2 3 4 121.43827 0.00015
25 Bend 2 3 19 119.18307 -0.00020
26 Bend 2 8 7 124.11940 0.00018
27 Bend 2 8 13 115.34648 -0.00001
28 Bend 3 2 8 118.11639 -0.00013
29 Bend 3 4 5 120.90395 0.00010
30 Bend 3 4 6 118.13248 -0.00024
31 Bend 3 19 20 116.99423 -0.00012
32 Bend 3 19 21 117.10158 0.00002
33 Bend 4 3 19 119.37638 0.00004
34 Bend 4 6 7 124.06200 0.00003
35 Bend 4 6 16 115.37334 0.00006
36 Bend 5 4 6 120.96348 0.00014
37 Bend 6 7 8 114.11213 0.00001
38 Bend 6 7 9 122.95114 0.00012
39 Bend 6 16 17 116.60004 -0.00018
40 Bend 6 16 18 117.27048 -0.00027
41 Bend 7 6 16 120.56386 -0.00009
42 Bend 7 8 13 120.53302 -0.00018
43 Bend 7 9 10 110.30642 -0.00008
44 Bend 7 9 11 110.95149 -0.00012
45 Bend 7 9 12 110.92615 -0.00016
46 Bend 8 7 9 122.82586 -0.00013
47 Bend 8 13 14 116.69422 -0.00028
48 Bend 8 13 15 117.10170 -0.00027
49 Bend 10 9 11 107.64730 0.00012
50 Bend 10 9 12 107.63219 0.00014
51 Bend 11 9 12 109.26141 0.00012
52 Bend 14 13 15 126.18576 0.00056
53 Bend 17 16 18 126.11369 0.00045
54 Bend 20 19 21 125.90418 0.00010
55 Torsion 1 2 3 4 178.36944 0.00003
56 Torsion 1 2 3 19 -1.07795 0.00001
57 Torsion 1 2 8 7 -178.85774 -0.00001
58 Torsion 1 2 8 13 1.52409 -0.00002
59 Torsion 2 3 4 5 -178.38409 -0.00005
60 Torsion 2 3 4 6 1.51334 -0.00001
61 Torsion 2 3 19 20 -0.38612 -0.00006
62 Torsion 2 3 19 21 179.64274 -0.00006
63 Torsion 2 8 7 6 -0.52313 -0.00004
64 Torsion 2 8 7 9 175.74916 -0.00003
65 Torsion 2 8 13 14 -39.56974 -0.00004
66 Torsion 2 8 13 15 138.97108 0.00003
67 Torsion 3 2 8 7 1.01700 -0.00003
68 Torsion 3 2 8 13 -178.60117 -0.00004
69 Torsion 3 4 6 7 -1.03306 -0.00006
70 Torsion 3 4 6 16 178.64005 -0.00013
71 Torsion 4 3 2 8 -1.50537 0.00005
72 Torsion 4 3 19 20 -179.84507 -0.00008
73 Torsion 4 3 19 21 0.18380 -0.00008
74 Torsion 4 6 7 8 0.53121 0.00008
75 Torsion 4 6 7 9 -175.73580 0.00008
76 Torsion 4 6 16 17 39.79299 0.00000
77 Torsion 4 6 16 18 -138.85103 -0.00001
78 Torsion 5 4 3 19 1.06226 -0.00004
79 Torsion 5 4 6 7 178.86430 -0.00002
80 Torsion 5 4 6 16 -1.46259 -0.00008
81 Torsion 6 4 3 19 -179.04032 0.00001
82 Torsion 6 7 8 13 179.07624 -0.00002
83 Torsion 6 7 9 10 -92.06868 0.00002
84 Torsion 6 7 9 11 27.12850 0.00005
85 Torsion 6 7 9 12 148.76913 0.00000
86 Torsion 7 6 16 17 -140.52151 -0.00006
87 Torsion 7 6 16 18 40.83447 -0.00007
88 Torsion 7 8 13 14 140.79726 -0.00005
89 Torsion 7 8 13 15 -40.66192 0.00002
90 Torsion 8 2 3 19 179.04724 0.00003
91 Torsion 8 7 6 16 -179.12579 0.00015
92 Torsion 8 7 9 10 91.98657 0.00002
93 Torsion 8 7 9 11 -148.81626 0.00004
94 Torsion 8 7 9 12 -27.17562 -0.00000
95 Torsion 9 7 6 16 4.60721 0.00015
96 Torsion 9 7 8 13 -4.65147 -0.00001
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Sat Oct 28 05:42:51 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe0-C7H5N3O6-74010.movecs
number of processors used: 6
processor grid : 6 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 = PBE0 (White and Bird) parameterization
- HFX relaxed
- HFX restricted orbitals : 1 2 3 4 5 6 7 8 9 10
- HFX restricted orbitals : 11 12 13 14 15 16 17 18 19 20
- HFX restricted orbitals : 21 22 23 24 25 26 27 28 29 30
- HFX restricted orbitals : 31 32 33 34 35 36 37 38 39 40
- HFX restricted orbitals : 41 42
- HFX free-space coulomb solver
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
elements involved in the cluster:
1: 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
2: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
3: 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: 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
total charge: 0.000
atomic composition:
H : 5 C : 7 N : 3 O : 6
number of electrons: spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
number of orbitals : spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 47143 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 19288 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 Oct 28 05:43:00 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1681609333E+03 -0.22674E-04 0.15354E-02
20 -0.1681609868E+03 -0.77669E-06 0.27358E-05
30 -0.1681609889E+03 -0.83124E-07 0.78039E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Oct 28 08:35:53 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1681609889E+03 ( -0.80077E+01/ion)
total orbital energy: -0.5473587383E+02 ( -0.13032E+01/electron)
hartree energy : 0.7099059295E+03 ( 0.16903E+02/electron)
exc-corr energy : -0.3275522476E+02 ( -0.77989E+00/electron)
HF exchange energy : -0.9727296399E+01 ( -0.23160E+00/electron)
ion-ion energy : 0.5769785067E+03 ( 0.27475E+02/ion)
kinetic (planewave) : 0.1179378020E+03 ( 0.28080E+01/electron)
V_local (planewave) : -0.1524948708E+04 ( -0.36308E+02/electron)
V_nl (planewave) : -0.5551997845E+01 ( -0.13219E+00/electron)
V_Coul (planewave) : 0.1419811859E+04 ( 0.33805E+02/electron)
V_xc. (planewave) : -0.4253023613E+02 ( -0.10126E+01/electron)
K.S. HFX energy : -0.1945459280E+02 ( -0.46320E+00/electron)
Virial Coefficient : -0.1299151590E+01
orbital energies:
-0.3299101E+00 ( -8.977eV)
-0.3348846E+00 ( -9.113eV)
-0.3470588E+00 ( -9.444eV)
-0.3558926E+00 ( -9.684eV)
-0.3579085E+00 ( -9.739eV)
-0.3613128E+00 ( -9.832eV)
-0.3647605E+00 ( -9.926eV)
-0.3659219E+00 ( -9.957eV)
-0.3697432E+00 ( -10.061eV)
-0.3739865E+00 ( -10.177eV)
-0.3760883E+00 ( -10.234eV)
-0.4487018E+00 ( -12.210eV)
-0.4496841E+00 ( -12.237eV)
-0.4611885E+00 ( -12.550eV)
-0.4820213E+00 ( -13.117eV)
-0.4964556E+00 ( -13.509eV)
-0.5424499E+00 ( -14.761eV)
-0.5518673E+00 ( -15.017eV)
-0.5675563E+00 ( -15.444eV)
-0.5707424E+00 ( -15.531eV)
-0.5823504E+00 ( -15.847eV)
-0.5862964E+00 ( -15.954eV)
-0.5927951E+00 ( -16.131eV)
-0.6006970E+00 ( -16.346eV)
-0.6065963E+00 ( -16.506eV)
-0.6215313E+00 ( -16.913eV)
-0.6276321E+00 ( -17.079eV)
-0.6524853E+00 ( -17.755eV)
-0.6564517E+00 ( -17.863eV)
-0.7353486E+00 ( -20.010eV)
-0.7784970E+00 ( -21.184eV)
-0.7918654E+00 ( -21.548eV)
-0.8259616E+00 ( -22.476eV)
-0.9071282E+00 ( -24.684eV)
-0.9120583E+00 ( -24.819eV)
-0.9973590E+00 ( -27.140eV)
-0.1138769E+01 ( -30.988eV)
-0.1142205E+01 ( -31.081eV)
-0.1142317E+01 ( -31.084eV)
-0.1318013E+01 ( -35.865eV)
-0.1321636E+01 ( -35.964eV)
-0.1321808E+01 ( -35.969eV)
Total PSPW energy : -0.1681609889E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.0106, 0.0034, -0.0170 )
spin down ( 0.0106, 0.0034, -0.0170 )
total ( 0.0106, 0.0034, -0.0170 )
ionic ( 0.0144, 0.0037, -0.0233 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.3222, 0.0294, -0.5284 ) au
|mu| = 0.6196 au, 1.5748 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe0-C7H5N3O6-74010.movecs
== Timing ==
cputime in seconds
prologue : 0.786223E+01
main loop : 0.103744E+05
epilogue : 0.145889E+01
total : 0.103838E+05
cputime/step: 0.164674E+03 ( 63 evalulations, 28 linesearches)
Time spent doing total step percent
total time : 0.103838E+05 0.164822E+03 100.0 %
i/o time : 0.201526E+01 0.319883E-01 0.0 %
FFTs : 0.947045E+04 0.150325E+03 91.2 %
dot products : 0.948649E+01 0.150579E+00 0.1 %
geodesic : 0.187771E+02 0.298049E+00 0.2 %
fmf_dgemm : 0.153347E+02 0.243408E+00 0.1 %
m_diagonalize : 0.175982E-01 0.279336E-03 0.0 %
exchange correlation : 0.902120E+01 0.143194E+00 0.1 %
local pseudopotentials : 0.613948E+00 0.974521E-02 0.0 %
non-local pseudopotentials : 0.230594E+02 0.366022E+00 0.2 %
structure factors : 0.334442E+00 0.530860E-02 0.0 %
phase factors : 0.710487E-04 0.112776E-05 0.0 %
masking and packing : 0.739271E+01 0.117345E+00 0.1 %
queue fft : 0.449725E+02 0.713849E+00 0.4 %
queue fft (serial) : 0.183251E+02 0.290874E+00 0.2 %
queue fft (message passing): 0.257497E+02 0.408725E+00 0.2 %
HFX potential : 0.102524E+05 0.162736E+03 98.7 %
non-local psp FFM : 0.677071E+01 0.107472E+00 0.1 %
non-local psp FMF : 0.157905E+02 0.250643E+00 0.2 %
non-local psp FFM A : 0.341539E+00 0.542125E-02 0.0 %
non-local psp FFM B : 0.517263E+01 0.821053E-01 0.0 %
== HFX Counters ==
HFX Evalulations = 63
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Oct 28 08:35:55 2017 <<<
Line search:
step= 1.00 grad=-2.8D-05 hess= 1.6D-05 energy= -168.160989 mode=downhill
new step= 0.86 predicted energy= -168.160989
--------
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 H 1.0000 1.06638391 -0.03446840 2.29400797
2 C 6.0000 0.55930087 -0.02036618 1.35915937
3 C 6.0000 -0.80446322 0.02704818 1.30183467
4 C 6.0000 -1.46414335 0.07925582 0.10694764
5 H 1.0000 -2.52530260 0.14247129 0.07162221
6 C 6.0000 -0.72262785 0.05103185 -1.04329843
7 C 6.0000 0.66291805 -0.00796035 -1.07253189
8 C 6.0000 1.25529607 -0.04699472 0.18118460
9 C 6.0000 1.44649596 0.05356726 -2.33265938
10 H 1.0000 1.63041835 -0.93655113 -2.70686236
11 H 1.0000 0.91453965 0.59154008 -3.08947914
12 H 1.0000 2.39635759 0.51935430 -2.17140061
13 N 7.0000 2.71253892 -0.13065448 0.31545310
14 O 8.0000 3.21512010 0.51726647 1.19863833
15 O 8.0000 3.29539865 -0.86080141 -0.44673710
16 N 7.0000 -1.49528380 0.08145034 -2.28930106
17 O 8.0000 -2.45615870 0.80839605 -2.31222619
18 O 8.0000 -1.13034602 -0.63733758 -3.18577260
19 N 7.0000 -1.57337341 0.03445381 2.54732061
20 O 8.0000 -0.94874079 -0.00860694 3.57737737
21 O 8.0000 -2.77398498 0.08262144 2.45110666
Atomic Mass
-----------
H 1.007825
C 12.000000
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1113.7481314515
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.3713956174 0.3871844618 -0.6139569258
****************************************************
* *
* 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 Oct 28 08:35:55 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe0-C7H5N3O6-74010.movecs
number of processors used: 6
processor grid : 6 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 = PBE0 (White and Bird) parameterization
- HFX relaxed
- HFX restricted orbitals : 1 2 3 4 5 6 7 8 9 10
- HFX restricted orbitals : 11 12 13 14 15 16 17 18 19 20
- HFX restricted orbitals : 21 22 23 24 25 26 27 28 29 30
- HFX restricted orbitals : 31 32 33 34 35 36 37 38 39 40
- HFX restricted orbitals : 41 42
- HFX free-space coulomb solver
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
elements involved in the cluster:
1: 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
2: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
3: 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: 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
total charge: 0.000
atomic composition:
H : 5 C : 7 N : 3 O : 6
number of electrons: spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
number of orbitals : spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 47143 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 19288 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 Oct 28 08:36:03 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1681609883E+03 -0.48785E-06 0.32126E-04
20 -0.1681609893E+03 -0.87502E-07 0.36667E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Oct 28 10:12:05 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1681609893E+03 ( -0.80077E+01/ion)
total orbital energy: -0.5473489481E+02 ( -0.13032E+01/electron)
hartree energy : 0.7099202867E+03 ( 0.16903E+02/electron)
exc-corr energy : -0.3275511919E+02 ( -0.77988E+00/electron)
HF exchange energy : -0.9727256756E+01 ( -0.23160E+00/electron)
ion-ion energy : 0.5769919536E+03 ( 0.27476E+02/ion)
kinetic (planewave) : 0.1179371957E+03 ( 0.28080E+01/electron)
V_local (planewave) : -0.1524976265E+04 ( -0.36309E+02/electron)
V_nl (planewave) : -0.5551784318E+01 ( -0.13219E+00/electron)
V_Coul (planewave) : 0.1419840573E+04 ( 0.33806E+02/electron)
V_xc. (planewave) : -0.4253010106E+02 ( -0.10126E+01/electron)
K.S. HFX energy : -0.1945451351E+02 ( -0.46320E+00/electron)
Virial Coefficient : -0.1299145499E+01
orbital energies:
-0.3299202E+00 ( -8.978eV)
-0.3348713E+00 ( -9.112eV)
-0.3470616E+00 ( -9.444eV)
-0.3558860E+00 ( -9.684eV)
-0.3578623E+00 ( -9.738eV)
-0.3613256E+00 ( -9.832eV)
-0.3647695E+00 ( -9.926eV)
-0.3659401E+00 ( -9.958eV)
-0.3697709E+00 ( -10.062eV)
-0.3739529E+00 ( -10.176eV)
-0.3761081E+00 ( -10.235eV)
-0.4486901E+00 ( -12.210eV)
-0.4496629E+00 ( -12.236eV)
-0.4611259E+00 ( -12.548eV)
-0.4820183E+00 ( -13.116eV)
-0.4964226E+00 ( -13.508eV)
-0.5424412E+00 ( -14.761eV)
-0.5518214E+00 ( -15.016eV)
-0.5675616E+00 ( -15.444eV)
-0.5707476E+00 ( -15.531eV)
-0.5823474E+00 ( -15.847eV)
-0.5862850E+00 ( -15.954eV)
-0.5927756E+00 ( -16.130eV)
-0.6006932E+00 ( -16.346eV)
-0.6065854E+00 ( -16.506eV)
-0.6215177E+00 ( -16.912eV)
-0.6276402E+00 ( -17.079eV)
-0.6524747E+00 ( -17.755eV)
-0.6564486E+00 ( -17.863eV)
-0.7353028E+00 ( -20.009eV)
-0.7784706E+00 ( -21.183eV)
-0.7918105E+00 ( -21.546eV)
-0.8258915E+00 ( -22.474eV)
-0.9070669E+00 ( -24.683eV)
-0.9120131E+00 ( -24.817eV)
-0.9973275E+00 ( -27.139eV)
-0.1138784E+01 ( -30.988eV)
-0.1142262E+01 ( -31.083eV)
-0.1142374E+01 ( -31.086eV)
-0.1318012E+01 ( -35.865eV)
-0.1321614E+01 ( -35.963eV)
-0.1321791E+01 ( -35.968eV)
Total PSPW energy : -0.1681609893E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.0106, 0.0032, -0.0171 )
spin down ( 0.0106, 0.0032, -0.0171 )
total ( 0.0106, 0.0032, -0.0171 )
ionic ( 0.0144, 0.0036, -0.0233 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.3212, 0.0299, -0.5284 ) au
|mu| = 0.6190 au, 1.5733 Debye
Translation force removed: ( -0.00004 0.00002 0.00002)
============= Ion Gradients =================
Ion Forces:
1 H ( 0.000127 0.000001 0.000115 )
2 C ( -0.000058 -0.000049 0.000003 )
3 C ( -0.000208 -0.000051 0.000386 )
4 C ( 0.000037 -0.000066 0.000073 )
5 H ( -0.000117 0.000014 -0.000039 )
6 C ( -0.000244 -0.000229 -0.000415 )
7 C ( 0.000287 0.000097 -0.000442 )
8 C ( 0.000532 0.000014 0.000118 )
9 C ( -0.000385 -0.000075 0.000560 )
10 H ( 0.000081 -0.000114 -0.000127 )
11 H ( -0.000018 -0.000020 -0.000171 )
12 H ( 0.000150 -0.000017 -0.000095 )
13 N ( 0.000084 -0.000029 0.000031 )
14 O ( -0.000224 0.000021 0.000071 )
15 O ( -0.000183 -0.000045 -0.000256 )
16 N ( -0.000002 0.000423 0.000004 )
17 O ( 0.000050 0.000173 0.000240 )
18 O ( 0.000064 -0.000066 0.000072 )
19 N ( -0.000062 -0.000068 0.000089 )
20 O ( 0.000113 0.000088 -0.000270 )
21 O ( 0.000163 -0.000170 -0.000138 )
C.O.M. ( -0.000000 0.000000 0.000000 )
===============================================
|F| = 0.152402E-02
|F|/nion = 0.725724E-04
max|Fatom|= 0.683563E-03 ( 0.035eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe0-C7H5N3O6-74010.movecs
== Timing ==
cputime in seconds
prologue : 0.759146E+01
main loop : 0.576437E+04
epilogue : 0.164845E+01
total : 0.577361E+04
cputime/step: 0.164696E+03 ( 35 evalulations, 15 linesearches)
Time spent doing total step percent
total time : 0.577361E+04 0.164960E+03 100.0 %
i/o time : 0.218280E+01 0.623657E-01 0.0 %
FFTs : 0.527709E+04 0.150774E+03 91.4 %
dot products : 0.631020E+01 0.180291E+00 0.1 %
geodesic : 0.100262E+02 0.286463E+00 0.2 %
fmf_dgemm : 0.806717E+01 0.230491E+00 0.1 %
m_diagonalize : 0.958705E-02 0.273916E-03 0.0 %
exchange correlation : 0.494524E+01 0.141293E+00 0.1 %
local pseudopotentials : 0.163207E+01 0.466304E-01 0.0 %
non-local pseudopotentials : 0.138599E+02 0.395996E+00 0.2 %
structure factors : 0.215862E+00 0.616747E-02 0.0 %
phase factors : 0.720024E-04 0.205721E-05 0.0 %
masking and packing : 0.424295E+01 0.121227E+00 0.1 %
queue fft : 0.249783E+02 0.713666E+00 0.4 %
queue fft (serial) : 0.101653E+02 0.290437E+00 0.2 %
queue fft (message passing): 0.143138E+02 0.408966E+00 0.2 %
HFX potential : 0.569467E+04 0.162705E+03 98.6 %
non-local psp FFM : 0.373259E+01 0.106646E+00 0.1 %
non-local psp FMF : 0.918953E+01 0.262558E+00 0.2 %
non-local psp FFM A : 0.196489E+00 0.561397E-02 0.0 %
non-local psp FFM B : 0.305697E+01 0.873419E-01 0.1 %
== HFX Counters ==
HFX Evalulations = 35
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Oct 28 10:12:08 2017 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 3 -168.16098933 -1.2D-05 0.00036 0.00011 0.00273 0.00694 89585.2
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 1.06361 -0.00016
2 Stretch 2 3 1.36579 -0.00014
3 Stretch 2 8 1.36848 -0.00017
4 Stretch 3 4 1.36589 -0.00009
5 Stretch 3 19 1.46373 0.00035
6 Stretch 4 5 1.06363 -0.00013
7 Stretch 4 6 1.36883 -0.00012
8 Stretch 6 7 1.38711 -0.00019
9 Stretch 6 16 1.46644 0.00032
10 Stretch 7 8 1.38717 -0.00020
11 Stretch 7 9 1.48516 0.00029
12 Stretch 8 13 1.46580 0.00036
13 Stretch 9 10 1.07433 -0.00017
14 Stretch 9 11 1.07013 -0.00010
15 Stretch 9 12 1.07014 -0.00011
16 Stretch 13 14 1.20516 -0.00001
17 Stretch 13 15 1.20573 -0.00005
18 Stretch 16 17 1.20510 -0.00003
19 Stretch 16 18 1.20561 -0.00003
20 Stretch 19 20 1.20542 0.00019
21 Stretch 19 21 1.20542 0.00013
22 Bend 1 2 3 120.89043 -0.00002
23 Bend 1 2 8 120.92052 0.00001
24 Bend 2 3 4 121.35197 -0.00001
25 Bend 2 3 19 119.27422 -0.00001
26 Bend 2 8 7 124.07245 0.00001
27 Bend 2 8 13 115.33311 -0.00003
28 Bend 3 2 8 118.18896 0.00000
29 Bend 3 4 5 120.87535 0.00000
30 Bend 3 4 6 118.20902 -0.00005
31 Bend 3 19 20 117.04701 0.00010
32 Bend 3 19 21 117.09689 0.00005
33 Bend 4 3 19 119.37139 0.00003
34 Bend 4 6 7 124.03429 -0.00000
35 Bend 4 6 16 115.34969 0.00010
36 Bend 5 4 6 120.91547 0.00005
37 Bend 6 7 8 114.12374 0.00005
38 Bend 6 7 9 122.89698 -0.00004
39 Bend 6 16 17 116.66612 0.00014
40 Bend 6 16 18 117.38385 0.00002
41 Bend 7 6 16 120.61547 -0.00010
42 Bend 7 8 13 120.59328 0.00002
43 Bend 7 9 10 110.34542 -0.00001
44 Bend 7 9 11 111.01558 -0.00006
45 Bend 7 9 12 111.00688 -0.00007
46 Bend 8 7 9 122.86815 -0.00002
47 Bend 8 13 14 116.80999 0.00012
48 Bend 8 13 15 117.20941 0.00009
49 Bend 10 9 11 107.58252 0.00006
50 Bend 10 9 12 107.55801 0.00007
51 Bend 11 9 12 109.20716 0.00003
52 Bend 14 13 15 125.96071 -0.00021
53 Bend 17 16 18 125.93414 -0.00016
54 Bend 20 19 21 125.85610 -0.00015
55 Torsion 1 2 3 4 178.34156 0.00004
56 Torsion 1 2 3 19 -1.08812 0.00002
57 Torsion 1 2 8 7 -178.85181 -0.00000
58 Torsion 1 2 8 13 1.53854 0.00000
59 Torsion 2 3 4 5 -178.33460 -0.00006
60 Torsion 2 3 4 6 1.52229 -0.00002
61 Torsion 2 3 19 20 -0.32858 -0.00006
62 Torsion 2 3 19 21 179.69408 -0.00007
63 Torsion 2 8 7 6 -0.48907 -0.00006
64 Torsion 2 8 7 9 175.77660 -0.00006
65 Torsion 2 8 13 14 -39.53124 -0.00002
66 Torsion 2 8 13 15 138.94430 -0.00006
67 Torsion 3 2 8 7 1.04224 -0.00001
68 Torsion 3 2 8 13 -178.56741 -0.00001
69 Torsion 3 4 6 7 -0.97756 -0.00006
70 Torsion 3 4 6 16 178.75450 -0.00012
71 Torsion 4 3 2 8 -1.55252 0.00005
72 Torsion 4 3 19 20 -179.76970 -0.00009
73 Torsion 4 3 19 21 0.25296 -0.00009
74 Torsion 4 6 7 8 0.45564 0.00009
75 Torsion 4 6 7 9 -175.80881 0.00010
76 Torsion 4 6 16 17 39.79208 0.00001
77 Torsion 4 6 16 18 -138.84489 -0.00001
78 Torsion 5 4 3 19 1.09454 -0.00004
79 Torsion 5 4 6 7 178.87927 -0.00002
80 Torsion 5 4 6 16 -1.38867 -0.00008
81 Torsion 6 4 3 19 -179.04857 0.00000
82 Torsion 6 7 8 13 179.10107 -0.00006
83 Torsion 6 7 9 10 -92.08955 0.00001
84 Torsion 6 7 9 11 27.09297 0.00003
85 Torsion 6 7 9 12 148.76406 -0.00002
86 Torsion 7 6 16 17 -140.46592 -0.00005
87 Torsion 7 6 16 18 40.89711 -0.00007
88 Torsion 7 8 13 14 140.84439 -0.00001
89 Torsion 7 8 13 15 -40.68008 -0.00006
90 Torsion 8 2 3 19 179.01779 0.00003
91 Torsion 8 7 6 16 -179.26300 0.00015
92 Torsion 8 7 9 10 91.97004 0.00002
93 Torsion 8 7 9 11 -148.84743 0.00004
94 Torsion 8 7 9 12 -27.17635 -0.00001
95 Torsion 9 7 6 16 4.47255 0.00016
96 Torsion 9 7 8 13 -4.63327 -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 Oct 28 10:12:09 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe0-C7H5N3O6-74010.movecs
number of processors used: 6
processor grid : 6 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 = PBE0 (White and Bird) parameterization
- HFX relaxed
- HFX restricted orbitals : 1 2 3 4 5 6 7 8 9 10
- HFX restricted orbitals : 11 12 13 14 15 16 17 18 19 20
- HFX restricted orbitals : 21 22 23 24 25 26 27 28 29 30
- HFX restricted orbitals : 31 32 33 34 35 36 37 38 39 40
- HFX restricted orbitals : 41 42
- HFX free-space coulomb solver
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
elements involved in the cluster:
1: 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
2: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
3: 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: 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
total charge: 0.000
atomic composition:
H : 5 C : 7 N : 3 O : 6
number of electrons: spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
number of orbitals : spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 47143 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 19288 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 Oct 28 10:12:17 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1681609166E+03 -0.31422E-04 0.19934E-02
20 -0.1681609912E+03 -0.11326E-05 0.36911E-05
30 -0.1681609945E+03 -0.78031E-07 0.16116E-06
40 -0.1681609946E+03 -0.62181E-07 0.43259E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Oct 28 13:27:11 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1681609946E+03 ( -0.80077E+01/ion)
total orbital energy: -0.5473629869E+02 ( -0.13032E+01/electron)
hartree energy : 0.7099498152E+03 ( 0.16904E+02/electron)
exc-corr energy : -0.3275565177E+02 ( -0.77990E+00/electron)
HF exchange energy : -0.9727429619E+01 ( -0.23161E+00/electron)
ion-ion energy : 0.5770225346E+03 ( 0.27477E+02/ion)
kinetic (planewave) : 0.1179401125E+03 ( 0.28081E+01/electron)
V_local (planewave) : -0.1525037832E+04 ( -0.36310E+02/electron)
V_nl (planewave) : -0.5552543731E+01 ( -0.13220E+00/electron)
V_Coul (planewave) : 0.1419899630E+04 ( 0.33807E+02/electron)
V_xc. (planewave) : -0.4253080693E+02 ( -0.10126E+01/electron)
K.S. HFX energy : -0.1945485924E+02 ( -0.46321E+00/electron)
Virial Coefficient : -0.1299147073E+01
orbital energies:
-0.3298346E+00 ( -8.975eV)
-0.3348295E+00 ( -9.111eV)
-0.3471433E+00 ( -9.446eV)
-0.3558831E+00 ( -9.684eV)
-0.3578889E+00 ( -9.739eV)
-0.3613197E+00 ( -9.832eV)
-0.3648120E+00 ( -9.927eV)
-0.3659425E+00 ( -9.958eV)
-0.3697538E+00 ( -10.062eV)
-0.3739431E+00 ( -10.176eV)
-0.3760889E+00 ( -10.234eV)
-0.4485945E+00 ( -12.207eV)
-0.4495795E+00 ( -12.234eV)
-0.4612971E+00 ( -12.553eV)
-0.4819060E+00 ( -13.113eV)
-0.4963602E+00 ( -13.507eV)
-0.5424007E+00 ( -14.760eV)
-0.5518943E+00 ( -15.018eV)
-0.5675999E+00 ( -15.445eV)
-0.5707136E+00 ( -15.530eV)
-0.5823630E+00 ( -15.847eV)
-0.5862615E+00 ( -15.953eV)
-0.5927579E+00 ( -16.130eV)
-0.6008140E+00 ( -16.349eV)
-0.6066541E+00 ( -16.508eV)
-0.6215308E+00 ( -16.913eV)
-0.6276689E+00 ( -17.080eV)
-0.6524974E+00 ( -17.755eV)
-0.6564236E+00 ( -17.862eV)
-0.7353233E+00 ( -20.009eV)
-0.7784372E+00 ( -21.183eV)
-0.7919389E+00 ( -21.550eV)
-0.8261019E+00 ( -22.480eV)
-0.9071694E+00 ( -24.686eV)
-0.9120903E+00 ( -24.819eV)
-0.9972450E+00 ( -27.137eV)
-0.1138985E+01 ( -30.994eV)
-0.1142230E+01 ( -31.082eV)
-0.1142341E+01 ( -31.085eV)
-0.1318160E+01 ( -35.869eV)
-0.1321595E+01 ( -35.963eV)
-0.1321775E+01 ( -35.968eV)
Total PSPW energy : -0.1681609946E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.0102, 0.0047, -0.0167 )
spin down ( 0.0102, 0.0047, -0.0167 )
total ( 0.0102, 0.0047, -0.0167 )
ionic ( 0.0140, 0.0050, -0.0230 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.3236, 0.0260, -0.5285 ) au
|mu| = 0.6202 au, 1.5764 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe0-C7H5N3O6-74010.movecs
== Timing ==
cputime in seconds
prologue : 0.786476E+01
main loop : 0.116946E+05
epilogue : 0.170636E+01
total : 0.117042E+05
cputime/step: 0.164713E+03 ( 71 evalulations, 31 linesearches)
Time spent doing total step percent
total time : 0.117042E+05 0.164848E+03 100.0 %
i/o time : 0.221157E+01 0.311489E-01 0.0 %
FFTs : 0.106837E+05 0.150475E+03 91.3 %
dot products : 0.123280E+02 0.173634E+00 0.1 %
geodesic : 0.202925E+02 0.285810E+00 0.2 %
fmf_dgemm : 0.154771E+02 0.217987E+00 0.1 %
m_diagonalize : 0.195265E-01 0.275021E-03 0.0 %
exchange correlation : 0.101395E+02 0.142809E+00 0.1 %
local pseudopotentials : 0.634265E+00 0.893331E-02 0.0 %
non-local pseudopotentials : 0.259002E+02 0.364792E+00 0.2 %
structure factors : 0.371915E+00 0.523824E-02 0.0 %
phase factors : 0.538826E-04 0.758910E-06 0.0 %
masking and packing : 0.890016E+01 0.125354E+00 0.1 %
queue fft : 0.508598E+02 0.716335E+00 0.4 %
queue fft (serial) : 0.197551E+02 0.278240E+00 0.2 %
queue fft (message passing): 0.300828E+02 0.423701E+00 0.3 %
HFX potential : 0.115575E+05 0.162782E+03 98.7 %
non-local psp FFM : 0.765970E+01 0.107883E+00 0.1 %
non-local psp FMF : 0.176866E+02 0.249107E+00 0.2 %
non-local psp FFM A : 0.380786E+00 0.536319E-02 0.0 %
non-local psp FFM B : 0.578454E+01 0.814724E-01 0.0 %
== HFX Counters ==
HFX Evalulations = 71
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Oct 28 13:27:13 2017 <<<
Line search:
step= 1.00 grad=-1.2D-05 hess= 7.0D-06 energy= -168.160995 mode=downhill
new step= 0.87 predicted energy= -168.160995
--------
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 H 1.0000 1.06676375 -0.03255435 2.29410828
2 C 6.0000 0.55952712 -0.01953715 1.35925678
3 C 6.0000 -0.80447913 0.02628734 1.30214046
4 C 6.0000 -1.46349984 0.07812201 0.10685747
5 H 1.0000 -2.52466179 0.14133075 0.07104820
6 C 6.0000 -0.72211541 0.05069640 -1.04366633
7 C 6.0000 0.66365534 -0.00874048 -1.07288836
8 C 6.0000 1.25611239 -0.04644974 0.18127735
9 C 6.0000 1.44645531 0.05092981 -2.33255916
10 H 1.0000 1.63052482 -0.93957032 -2.70567976
11 H 1.0000 0.91507909 0.58721554 -3.09082105
12 H 1.0000 2.39673628 0.51631391 -2.17344278
13 N 7.0000 2.71271664 -0.12879284 0.31600891
14 O 8.0000 3.21431012 0.51973954 1.19931451
15 O 8.0000 3.29663493 -0.85842396 -0.44609214
16 N 7.0000 -1.49578608 0.08446777 -2.28820289
17 O 8.0000 -2.45554040 0.81314162 -2.30795935
18 O 8.0000 -1.13374414 -0.63316241 -3.18675425
19 N 7.0000 -1.57404833 0.03303550 2.54662232
20 O 8.0000 -0.94972067 -0.00750023 3.57678932
21 O 8.0000 -2.77457658 0.07816701 2.44902626
Atomic Mass
-----------
H 1.007825
C 12.000000
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1113.7998936643
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.3353477887 0.5239268013 -0.5795500797
****************************************************
* *
* 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 Oct 28 13:27:13 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe0-C7H5N3O6-74010.movecs
number of processors used: 6
processor grid : 6 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 = PBE0 (White and Bird) parameterization
- HFX relaxed
- HFX restricted orbitals : 1 2 3 4 5 6 7 8 9 10
- HFX restricted orbitals : 11 12 13 14 15 16 17 18 19 20
- HFX restricted orbitals : 21 22 23 24 25 26 27 28 29 30
- HFX restricted orbitals : 31 32 33 34 35 36 37 38 39 40
- HFX restricted orbitals : 41 42
- HFX free-space coulomb solver
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
elements involved in the cluster:
1: 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
2: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
3: 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: 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
total charge: 0.000
atomic composition:
H : 5 C : 7 N : 3 O : 6
number of electrons: spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
number of orbitals : spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 47143 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 19288 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 Oct 28 13:27:21 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1681609933E+03 -0.51033E-06 0.31188E-04
20 -0.1681609944E+03 -0.99454E-07 0.37848E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Oct 28 15:03:24 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1681609944E+03 ( -0.80077E+01/ion)
total orbital energy: -0.5473615839E+02 ( -0.13032E+01/electron)
hartree energy : 0.7099460688E+03 ( 0.16903E+02/electron)
exc-corr energy : -0.3275558501E+02 ( -0.77989E+00/electron)
HF exchange energy : -0.9727407843E+01 ( -0.23160E+00/electron)
ion-ion energy : 0.5770186913E+03 ( 0.27477E+02/ion)
kinetic (planewave) : 0.1179397292E+03 ( 0.28081E+01/electron)
V_local (planewave) : -0.1525030045E+04 ( -0.36310E+02/electron)
V_nl (planewave) : -0.5552445506E+01 ( -0.13220E+00/electron)
V_Coul (planewave) : 0.1419892138E+04 ( 0.33807E+02/electron)
V_xc. (planewave) : -0.4253071862E+02 ( -0.10126E+01/electron)
K.S. HFX energy : -0.1945481569E+02 ( -0.46321E+00/electron)
Virial Coefficient : -0.1299147225E+01
orbital energies:
-0.3298483E+00 ( -8.976eV)
-0.3348335E+00 ( -9.111eV)
-0.3471386E+00 ( -9.446eV)
-0.3558782E+00 ( -9.684eV)
-0.3578760E+00 ( -9.738eV)
-0.3613284E+00 ( -9.832eV)
-0.3648096E+00 ( -9.927eV)
-0.3659390E+00 ( -9.958eV)
-0.3697511E+00 ( -10.062eV)
-0.3739423E+00 ( -10.176eV)
-0.3760960E+00 ( -10.234eV)
-0.4486033E+00 ( -12.207eV)
-0.4495921E+00 ( -12.234eV)
-0.4612752E+00 ( -12.552eV)
-0.4819286E+00 ( -13.114eV)
-0.4963651E+00 ( -13.507eV)
-0.5424075E+00 ( -14.760eV)
-0.5518881E+00 ( -15.018eV)
-0.5675986E+00 ( -15.445eV)
-0.5707145E+00 ( -15.530eV)
-0.5823564E+00 ( -15.847eV)
-0.5862683E+00 ( -15.953eV)
-0.5927618E+00 ( -16.130eV)
-0.6008049E+00 ( -16.349eV)
-0.6066436E+00 ( -16.508eV)
-0.6215270E+00 ( -16.913eV)
-0.6276686E+00 ( -17.080eV)
-0.6524956E+00 ( -17.755eV)
-0.6564245E+00 ( -17.862eV)
-0.7353207E+00 ( -20.009eV)
-0.7784476E+00 ( -21.183eV)
-0.7919240E+00 ( -21.550eV)
-0.8260738E+00 ( -22.479eV)
-0.9071579E+00 ( -24.685eV)
-0.9120850E+00 ( -24.819eV)
-0.9972604E+00 ( -27.137eV)
-0.1138966E+01 ( -30.993eV)
-0.1142228E+01 ( -31.082eV)
-0.1142339E+01 ( -31.085eV)
-0.1318148E+01 ( -35.869eV)
-0.1321589E+01 ( -35.963eV)
-0.1321775E+01 ( -35.968eV)
Total PSPW energy : -0.1681609944E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.0102, 0.0045, -0.0168 )
spin down ( 0.0102, 0.0045, -0.0168 )
total ( 0.0102, 0.0045, -0.0168 )
ionic ( 0.0141, 0.0048, -0.0231 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.3226, 0.0268, -0.5282 ) au
|mu| = 0.6195 au, 1.5746 Debye
Translation force removed: ( -0.00003 0.00001 0.00002)
============= Ion Gradients =================
Ion Forces:
1 H ( 0.000103 0.000004 0.000095 )
2 C ( -0.000017 -0.000067 -0.000054 )
3 C ( 0.000050 -0.000054 -0.000086 )
4 C ( 0.000019 -0.000009 0.000026 )
5 H ( -0.000117 0.000009 -0.000007 )
6 C ( -0.000031 -0.000207 0.000028 )
7 C ( -0.000037 0.000144 -0.000012 )
8 C ( -0.000068 0.000008 0.000078 )
9 C ( -0.000099 -0.000072 0.000067 )
10 H ( 0.000030 -0.000208 -0.000083 )
11 H ( -0.000136 0.000047 -0.000156 )
12 H ( 0.000198 0.000062 0.000033 )
13 N ( 0.000290 -0.000080 -0.000082 )
14 O ( -0.000131 -0.000027 0.000078 )
15 O ( -0.000184 0.000048 -0.000096 )
16 N ( -0.000163 0.000416 -0.000185 )
17 O ( 0.000057 0.000132 0.000149 )
18 O ( 0.000167 -0.000103 0.000052 )
19 N ( 0.000064 -0.000064 -0.000120 )
20 O ( 0.000073 0.000105 0.000027 )
21 O ( -0.000021 -0.000189 0.000108 )
C.O.M. ( 0.000000 -0.000000 -0.000000 )
===============================================
|F| = 0.930188E-03
|F|/nion = 0.442946E-04
max|Fatom|= 0.483928E-03 ( 0.025eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe0-C7H5N3O6-74010.movecs
== Timing ==
cputime in seconds
prologue : 0.738211E+01
main loop : 0.576549E+04
epilogue : 0.160251E+01
total : 0.577447E+04
cputime/step: 0.164728E+03 ( 35 evalulations, 15 linesearches)
Time spent doing total step percent
total time : 0.577448E+04 0.164985E+03 100.0 %
i/o time : 0.208625E+01 0.596073E-01 0.0 %
FFTs : 0.526403E+04 0.150401E+03 91.2 %
dot products : 0.588029E+01 0.168008E+00 0.1 %
geodesic : 0.100674E+02 0.287639E+00 0.2 %
fmf_dgemm : 0.814339E+01 0.232668E+00 0.1 %
m_diagonalize : 0.973272E-02 0.278078E-03 0.0 %
exchange correlation : 0.494541E+01 0.141297E+00 0.1 %
local pseudopotentials : 0.140814E+01 0.402327E-01 0.0 %
non-local pseudopotentials : 0.136450E+02 0.389857E+00 0.2 %
structure factors : 0.204596E+00 0.584561E-02 0.0 %
phase factors : 0.541200E-04 0.154629E-05 0.0 %
masking and packing : 0.429961E+01 0.122846E+00 0.1 %
queue fft : 0.253408E+02 0.724023E+00 0.4 %
queue fft (serial) : 0.102648E+02 0.293281E+00 0.2 %
queue fft (message passing): 0.145614E+02 0.416041E+00 0.3 %
HFX potential : 0.569567E+04 0.162733E+03 98.6 %
non-local psp FFM : 0.378576E+01 0.108165E+00 0.1 %
non-local psp FMF : 0.894024E+01 0.255436E+00 0.2 %
non-local psp FFM A : 0.190590E+00 0.544543E-02 0.0 %
non-local psp FFM B : 0.290139E+01 0.828969E-01 0.1 %
== HFX Counters ==
HFX Evalulations = 35
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Oct 28 15:03:27 2017 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 4 -168.16099439 -5.1D-06 0.00024 0.00007 0.00331 0.00895 107064.1
ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.06368 -0.00013
2 Stretch 2 3 1.36597 0.00002
3 Stretch 2 8 1.36879 0.00008
4 Stretch 3 4 1.36591 -0.00006
5 Stretch 3 19 1.46322 0.00003
6 Stretch 4 5 1.06365 -0.00012
7 Stretch 4 6 1.36898 -0.00005
8 Stretch 6 7 1.38735 0.00002
9 Stretch 6 16 1.46580 0.00004
10 Stretch 7 8 1.38757 -0.00000
11 Stretch 7 9 1.48429 -0.00008
12 Stretch 8 13 1.46514 0.00004
13 Stretch 9 10 1.07433 -0.00024
14 Stretch 9 11 1.07001 -0.00018
15 Stretch 9 12 1.07002 -0.00021
16 Stretch 13 14 1.20516 -0.00002
17 Stretch 13 15 1.20587 0.00009
18 Stretch 16 17 1.20519 -0.00000
19 Stretch 16 18 1.20560 -0.00010
20 Stretch 19 20 1.20527 -0.00004
21 Stretch 19 21 1.20533 -0.00003
22 Bend 1 2 3 120.88696 -0.00001
23 Bend 1 2 8 120.89364 0.00001
24 Bend 2 3 4 121.30871 -0.00003
25 Bend 2 3 19 119.32594 0.00012
26 Bend 2 8 7 124.05807 -0.00005
27 Bend 2 8 13 115.33481 0.00001
28 Bend 3 2 8 118.21934 0.00000
29 Bend 3 4 5 120.86845 -0.00005
30 Bend 3 4 6 118.25462 0.00008
31 Bend 3 19 20 117.02338 0.00006
32 Bend 3 19 21 117.07469 -0.00009
33 Bend 4 3 19 119.36267 -0.00009
34 Bend 4 6 7 124.02138 0.00000
35 Bend 4 6 16 115.29353 -0.00009
36 Bend 5 4 6 120.87663 -0.00003
37 Bend 6 7 8 114.11774 -0.00000
38 Bend 6 7 9 122.88424 -0.00001
39 Bend 6 16 17 116.62652 0.00004
40 Bend 6 16 18 117.42534 0.00012
41 Bend 7 6 16 120.68483 0.00009
42 Bend 7 8 13 120.60597 0.00004
43 Bend 7 9 10 110.36765 0.00003
44 Bend 7 9 11 111.07878 -0.00001
45 Bend 7 9 12 111.07930 -0.00000
46 Bend 8 7 9 122.88716 0.00001
47 Bend 8 13 14 116.80370 0.00007
48 Bend 8 13 15 117.21293 0.00006
49 Bend 10 9 11 107.52102 0.00001
50 Bend 10 9 12 107.48628 0.00000
51 Bend 11 9 12 109.17354 -0.00002
52 Bend 14 13 15 125.96383 -0.00013
53 Bend 17 16 18 125.93186 -0.00015
54 Bend 20 19 21 125.90193 0.00003
55 Torsion 1 2 3 4 178.29035 0.00003
56 Torsion 1 2 3 19 -1.11007 0.00002
57 Torsion 1 2 8 7 -178.84917 0.00000
58 Torsion 1 2 8 13 1.53982 -0.00000
59 Torsion 2 3 4 5 -178.25796 -0.00004
60 Torsion 2 3 4 6 1.54621 -0.00002
61 Torsion 2 3 19 20 -0.24190 -0.00008
62 Torsion 2 3 19 21 179.78175 -0.00008
63 Torsion 2 8 7 6 -0.42047 -0.00004
64 Torsion 2 8 7 9 175.84904 -0.00006
65 Torsion 2 8 13 14 -39.49858 -0.00003
66 Torsion 2 8 13 15 138.99055 -0.00004
67 Torsion 3 2 8 7 1.06508 -0.00002
68 Torsion 3 2 8 13 -178.54593 -0.00002
69 Torsion 3 4 6 7 -0.89969 -0.00004
70 Torsion 3 4 6 16 178.91586 -0.00008
71 Torsion 4 3 2 8 -1.62390 0.00004
72 Torsion 4 3 19 20 -179.65411 -0.00009
73 Torsion 4 3 19 21 0.36953 -0.00010
74 Torsion 4 6 7 8 0.33527 0.00007
75 Torsion 4 6 7 9 -175.93437 0.00009
76 Torsion 4 6 16 17 39.78558 -0.00001
77 Torsion 4 6 16 18 -138.83485 0.00001
78 Torsion 5 4 3 19 1.14224 -0.00003
79 Torsion 5 4 6 7 178.90447 -0.00002
80 Torsion 5 4 6 16 -1.27998 -0.00005
81 Torsion 6 4 3 19 -179.05359 -0.00000
82 Torsion 6 7 8 13 179.17104 -0.00003
83 Torsion 6 7 9 10 -92.10996 0.00000
84 Torsion 6 7 9 11 27.05066 0.00002
85 Torsion 6 7 9 12 148.77246 -0.00002
86 Torsion 7 6 16 17 -140.39219 -0.00005
87 Torsion 7 6 16 18 40.98738 -0.00003
88 Torsion 7 8 13 14 140.87585 -0.00004
89 Torsion 7 8 13 15 -40.63502 -0.00004
90 Torsion 8 2 3 19 178.97568 0.00003
91 Torsion 8 7 6 16 -179.47081 0.00010
92 Torsion 8 7 9 10 91.94506 0.00002
93 Torsion 8 7 9 11 -148.89432 0.00004
94 Torsion 8 7 9 12 -27.17252 0.00000
95 Torsion 9 7 6 16 4.25955 0.00012
96 Torsion 9 7 8 13 -4.55944 -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 Oct 28 15:03:27 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe0-C7H5N3O6-74010.movecs
number of processors used: 6
processor grid : 6 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 = PBE0 (White and Bird) parameterization
- HFX relaxed
- HFX restricted orbitals : 1 2 3 4 5 6 7 8 9 10
- HFX restricted orbitals : 11 12 13 14 15 16 17 18 19 20
- HFX restricted orbitals : 21 22 23 24 25 26 27 28 29 30
- HFX restricted orbitals : 31 32 33 34 35 36 37 38 39 40
- HFX restricted orbitals : 41 42
- HFX free-space coulomb solver
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
elements involved in the cluster:
1: 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
2: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
3: 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: 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
total charge: 0.000
atomic composition:
H : 5 C : 7 N : 3 O : 6
number of electrons: spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
number of orbitals : spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 47143 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 19288 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 Oct 28 15:03:36 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1681608505E+03 -0.57852E-04 0.39491E-02
20 -0.1681609896E+03 -0.23082E-05 0.63232E-05
30 -0.1681609966E+03 -0.18240E-06 0.52750E-06
40 -0.1681609969E+03 -0.99894E-07 0.12258E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Oct 28 18:29:29 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1681609969E+03 ( -0.80077E+01/ion)
total orbital energy: -0.5473613074E+02 ( -0.13032E+01/electron)
hartree energy : 0.7099774822E+03 ( 0.16904E+02/electron)
exc-corr energy : -0.3275563944E+02 ( -0.77990E+00/electron)
HF exchange energy : -0.9727399381E+01 ( -0.23160E+00/electron)
ion-ion energy : 0.5770500498E+03 ( 0.27479E+02/ion)
kinetic (planewave) : 0.1179401140E+03 ( 0.28081E+01/electron)
V_local (planewave) : -0.1525093062E+04 ( -0.36312E+02/electron)
V_nl (planewave) : -0.5552542626E+01 ( -0.13220E+00/electron)
V_Coul (planewave) : 0.1419954964E+04 ( 0.33808E+02/electron)
V_xc. (planewave) : -0.4253080627E+02 ( -0.10126E+01/electron)
K.S. HFX energy : -0.1945479876E+02 ( -0.46321E+00/electron)
Virial Coefficient : -0.1299146158E+01
orbital energies:
-0.3298172E+00 ( -8.975eV)
-0.3348004E+00 ( -9.110eV)
-0.3470845E+00 ( -9.445eV)
-0.3559147E+00 ( -9.685eV)
-0.3578523E+00 ( -9.738eV)
-0.3613554E+00 ( -9.833eV)
-0.3647721E+00 ( -9.926eV)
-0.3659414E+00 ( -9.958eV)
-0.3697887E+00 ( -10.063eV)
-0.3739406E+00 ( -10.176eV)
-0.3760798E+00 ( -10.234eV)
-0.4485030E+00 ( -12.204eV)
-0.4494646E+00 ( -12.231eV)
-0.4613823E+00 ( -12.555eV)
-0.4818228E+00 ( -13.111eV)
-0.4962126E+00 ( -13.503eV)
-0.5423590E+00 ( -14.758eV)
-0.5519045E+00 ( -15.018eV)
-0.5675758E+00 ( -15.445eV)
-0.5707292E+00 ( -15.530eV)
-0.5824010E+00 ( -15.848eV)
-0.5862773E+00 ( -15.954eV)
-0.5927503E+00 ( -16.130eV)
-0.6008202E+00 ( -16.349eV)
-0.6067146E+00 ( -16.510eV)
-0.6215503E+00 ( -16.913eV)
-0.6276369E+00 ( -17.079eV)
-0.6525229E+00 ( -17.756eV)
-0.6564306E+00 ( -17.863eV)
-0.7352542E+00 ( -20.007eV)
-0.7784398E+00 ( -21.183eV)
-0.7920319E+00 ( -21.552eV)
-0.8261767E+00 ( -22.482eV)
-0.9072250E+00 ( -24.687eV)
-0.9121497E+00 ( -24.821eV)
-0.9971841E+00 ( -27.135eV)
-0.1138923E+01 ( -30.992eV)
-0.1142286E+01 ( -31.083eV)
-0.1142416E+01 ( -31.087eV)
-0.1318161E+01 ( -35.869eV)
-0.1321621E+01 ( -35.963eV)
-0.1321792E+01 ( -35.968eV)
Total PSPW energy : -0.1681609969E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.0105, 0.0066, -0.0163 )
spin down ( 0.0105, 0.0066, -0.0163 )
total ( 0.0105, 0.0066, -0.0163 )
ionic ( 0.0144, 0.0068, -0.0226 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.3213, 0.0211, -0.5314 ) au
|mu| = 0.6213 au, 1.5792 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe0-C7H5N3O6-74010.movecs
== Timing ==
cputime in seconds
prologue : 0.781557E+01
main loop : 0.123536E+05
epilogue : 0.195725E+01
total : 0.123634E+05
cputime/step: 0.164715E+03 ( 75 evalulations, 33 linesearches)
Time spent doing total step percent
total time : 0.123634E+05 0.164845E+03 100.0 %
i/o time : 0.252410E+01 0.336546E-01 0.0 %
FFTs : 0.112871E+05 0.150494E+03 91.3 %
dot products : 0.123261E+02 0.164348E+00 0.1 %
geodesic : 0.219017E+02 0.292023E+00 0.2 %
fmf_dgemm : 0.171793E+02 0.229057E+00 0.1 %
m_diagonalize : 0.203402E-01 0.271203E-03 0.0 %
exchange correlation : 0.107180E+02 0.142907E+00 0.1 %
local pseudopotentials : 0.560459E+00 0.747279E-02 0.0 %
non-local pseudopotentials : 0.270656E+02 0.360874E+00 0.2 %
structure factors : 0.390808E+00 0.521077E-02 0.0 %
phase factors : 0.770092E-04 0.102679E-05 0.0 %
masking and packing : 0.878366E+01 0.117116E+00 0.1 %
queue fft : 0.534636E+02 0.712849E+00 0.4 %
queue fft (serial) : 0.211948E+02 0.282597E+00 0.2 %
queue fft (message passing): 0.311785E+02 0.415713E+00 0.3 %
HFX potential : 0.122092E+05 0.162789E+03 98.8 %
non-local psp FFM : 0.812449E+01 0.108327E+00 0.1 %
non-local psp FMF : 0.183447E+02 0.244595E+00 0.1 %
non-local psp FFM A : 0.390532E+00 0.520709E-02 0.0 %
non-local psp FFM B : 0.585840E+01 0.781120E-01 0.0 %
== HFX Counters ==
HFX Evalulations = 75
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Oct 28 18:29:31 2017 <<<
Line search:
step= 1.00 grad=-1.2D-05 hess= 9.5D-06 energy= -168.160997 mode=downhill
new step= 0.63 predicted energy= -168.160998
--------
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 H 1.0000 1.06672199 -0.03027859 2.29414926
2 C 6.0000 0.55923195 -0.01841203 1.35923903
3 C 6.0000 -0.80494259 0.02553809 1.30223633
4 C 6.0000 -1.46372226 0.07705523 0.10669443
5 H 1.0000 -2.52499875 0.14018772 0.07049727
6 C 6.0000 -0.72217465 0.05063496 -1.04397679
7 C 6.0000 0.66369077 -0.00932897 -1.07310419
8 C 6.0000 1.25617061 -0.04562313 0.18137272
9 C 6.0000 1.44594837 0.04797159 -2.33261954
10 H 1.0000 1.62989342 -0.94344355 -2.70410406
11 H 1.0000 0.91489149 0.58245396 -3.09252965
12 H 1.0000 2.39688600 0.51297199 -2.17536574
13 N 7.0000 2.71238564 -0.12676309 0.31653002
14 O 8.0000 3.21302963 0.52195370 1.20022927
15 O 8.0000 3.29709553 -0.85578272 -0.44550322
16 N 7.0000 -1.49520473 0.08807366 -2.28830227
17 O 8.0000 -2.45359295 0.81865889 -2.30668446
18 O 8.0000 -1.13386182 -0.62853684 -3.18801394
19 N 7.0000 -1.57389187 0.03123253 2.54679230
20 O 8.0000 -0.94855071 -0.00597089 3.57646153
21 O 8.0000 -2.77466167 0.07212317 2.45038549
Atomic Mass
-----------
H 1.007825
C 12.000000
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1113.8384864212
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.3539356654 0.6732532099 -0.5445497111
****************************************************
* *
* 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 Oct 28 18:29:31 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe0-C7H5N3O6-74010.movecs
number of processors used: 6
processor grid : 6 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 = PBE0 (White and Bird) parameterization
- HFX relaxed
- HFX restricted orbitals : 1 2 3 4 5 6 7 8 9 10
- HFX restricted orbitals : 11 12 13 14 15 16 17 18 19 20
- HFX restricted orbitals : 21 22 23 24 25 26 27 28 29 30
- HFX restricted orbitals : 31 32 33 34 35 36 37 38 39 40
- HFX restricted orbitals : 41 42
- HFX free-space coulomb solver
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
elements involved in the cluster:
1: 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
2: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
3: 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: 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
total charge: 0.000
atomic composition:
H : 5 C : 7 N : 3 O : 6
number of electrons: spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
number of orbitals : spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 47143 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 19288 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 Oct 28 18:29:39 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1681609781E+03 -0.78319E-05 0.52809E-03
20 -0.1681609971E+03 -0.30040E-06 0.84350E-06
30 -0.1681609977E+03 -0.88601E-07 0.14270E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Oct 28 21:00:35 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1681609977E+03 ( -0.80077E+01/ion)
total orbital energy: -0.5473611383E+02 ( -0.13032E+01/electron)
hartree energy : 0.7099659975E+03 ( 0.16904E+02/electron)
exc-corr energy : -0.3275562286E+02 ( -0.77990E+00/electron)
HF exchange energy : -0.9727401534E+01 ( -0.23160E+00/electron)
ion-ion energy : 0.5770385563E+03 ( 0.27478E+02/ion)
kinetic (planewave) : 0.1179400127E+03 ( 0.28081E+01/electron)
V_local (planewave) : -0.1525070002E+04 ( -0.36311E+02/electron)
V_nl (planewave) : -0.5552538100E+01 ( -0.13220E+00/electron)
V_Coul (planewave) : 0.1419931995E+04 ( 0.33808E+02/electron)
V_xc. (planewave) : -0.4253077864E+02 ( -0.10126E+01/electron)
K.S. HFX energy : -0.1945480307E+02 ( -0.46321E+00/electron)
Virial Coefficient : -0.1299146235E+01
orbital energies:
-0.3298276E+00 ( -8.975eV)
-0.3348142E+00 ( -9.111eV)
-0.3471028E+00 ( -9.445eV)
-0.3558991E+00 ( -9.685eV)
-0.3578570E+00 ( -9.738eV)
-0.3613448E+00 ( -9.833eV)
-0.3647837E+00 ( -9.926eV)
-0.3659383E+00 ( -9.958eV)
-0.3697720E+00 ( -10.062eV)
-0.3739387E+00 ( -10.175eV)
-0.3760864E+00 ( -10.234eV)
-0.4485428E+00 ( -12.206eV)
-0.4495159E+00 ( -12.232eV)
-0.4613475E+00 ( -12.554eV)
-0.4818652E+00 ( -13.112eV)
-0.4962735E+00 ( -13.504eV)
-0.5423771E+00 ( -14.759eV)
-0.5519012E+00 ( -15.018eV)
-0.5675828E+00 ( -15.445eV)
-0.5707218E+00 ( -15.530eV)
-0.5823820E+00 ( -15.848eV)
-0.5862734E+00 ( -15.953eV)
-0.5927544E+00 ( -16.130eV)
-0.6008133E+00 ( -16.349eV)
-0.6066870E+00 ( -16.509eV)
-0.6215402E+00 ( -16.913eV)
-0.6276474E+00 ( -17.079eV)
-0.6525117E+00 ( -17.756eV)
-0.6564276E+00 ( -17.862eV)
-0.7352828E+00 ( -20.008eV)
-0.7784446E+00 ( -21.183eV)
-0.7919910E+00 ( -21.551eV)
-0.8261412E+00 ( -22.481eV)
-0.9071992E+00 ( -24.686eV)
-0.9121283E+00 ( -24.820eV)
-0.9972144E+00 ( -27.136eV)
-0.1138937E+01 ( -30.992eV)
-0.1142263E+01 ( -31.083eV)
-0.1142383E+01 ( -31.086eV)
-0.1318154E+01 ( -35.869eV)
-0.1321606E+01 ( -35.963eV)
-0.1321782E+01 ( -35.968eV)
Total PSPW energy : -0.1681609977E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.0104, 0.0058, -0.0164 )
spin down ( 0.0104, 0.0058, -0.0164 )
total ( 0.0104, 0.0058, -0.0164 )
ionic ( 0.0142, 0.0061, -0.0228 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.3217, 0.0231, -0.5300 ) au
|mu| = 0.6205 au, 1.5770 Debye
Translation force removed: ( -0.00003 0.00000 0.00001)
============= Ion Gradients =================
Ion Forces:
1 H ( 0.000027 0.000017 0.000001 )
2 C ( 0.000085 -0.000091 -0.000045 )
3 C ( 0.000145 -0.000030 -0.000336 )
4 C ( -0.000042 0.000081 0.000037 )
5 H ( -0.000067 0.000006 0.000029 )
6 C ( 0.000037 -0.000144 0.000386 )
7 C ( -0.000222 0.000166 0.000276 )
8 C ( -0.000421 0.000016 0.000043 )
9 C ( 0.000215 -0.000055 -0.000287 )
10 H ( -0.000025 -0.000051 0.000011 )
11 H ( -0.000126 0.000075 -0.000038 )
12 H ( 0.000110 0.000074 0.000122 )
13 N ( 0.000332 -0.000146 -0.000042 )
14 O ( -0.000019 -0.000015 0.000085 )
15 O ( -0.000096 0.000049 -0.000100 )
16 N ( -0.000233 0.000190 -0.000148 )
17 O ( 0.000011 0.000089 -0.000072 )
18 O ( 0.000101 -0.000017 0.000084 )
19 N ( 0.000026 -0.000021 0.000003 )
20 O ( 0.000053 0.000112 0.000136 )
21 O ( 0.000003 -0.000209 -0.000042 )
C.O.M. ( 0.000000 0.000000 -0.000000 )
===============================================
|F| = 0.111750E-02
|F|/nion = 0.532143E-04
max|Fatom|= 0.423723E-03 ( 0.022eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe0-C7H5N3O6-74010.movecs
== Timing ==
cputime in seconds
prologue : 0.775494E+01
main loop : 0.905858E+04
epilogue : 0.160628E+01
total : 0.906794E+04
cputime/step: 0.164701E+03 ( 55 evalulations, 24 linesearches)
Time spent doing total step percent
total time : 0.906795E+04 0.164872E+03 100.0 %
i/o time : 0.205068E+01 0.372850E-01 0.0 %
FFTs : 0.828751E+04 0.150682E+03 91.4 %
dot products : 0.918493E+01 0.166999E+00 0.1 %
geodesic : 0.160218E+02 0.291305E+00 0.2 %
fmf_dgemm : 0.129583E+02 0.235605E+00 0.1 %
m_diagonalize : 0.152824E-01 0.277862E-03 0.0 %
exchange correlation : 0.782573E+01 0.142286E+00 0.1 %
local pseudopotentials : 0.138027E+01 0.250958E-01 0.0 %
non-local pseudopotentials : 0.203315E+02 0.369665E+00 0.2 %
structure factors : 0.292779E+00 0.532325E-02 0.0 %
phase factors : 0.557889E-04 0.101434E-05 0.0 %
masking and packing : 0.676283E+01 0.122961E+00 0.1 %
queue fft : 0.393086E+02 0.714701E+00 0.4 %
queue fft (serial) : 0.162228E+02 0.294960E+00 0.2 %
queue fft (message passing): 0.222955E+02 0.405372E+00 0.2 %
HFX potential : 0.895120E+04 0.162749E+03 98.7 %
non-local psp FFM : 0.598036E+01 0.108734E+00 0.1 %
non-local psp FMF : 0.132889E+02 0.241617E+00 0.1 %
non-local psp FFM A : 0.287254E+00 0.522281E-02 0.0 %
non-local psp FFM B : 0.426172E+01 0.774859E-01 0.0 %
== HFX Counters ==
HFX Evalulations = 55
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Oct 28 21:00:39 2017 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 5 -168.16099769 -3.3D-06 0.00028 0.00008 0.00350 0.01142 128495.5
ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.06383 -0.00001
2 Stretch 2 3 1.36607 0.00004
3 Stretch 2 8 1.36888 0.00023
4 Stretch 3 4 1.36600 0.00005
5 Stretch 3 19 1.46295 -0.00002
6 Stretch 4 5 1.06377 -0.00006
7 Stretch 4 6 1.36917 0.00013
8 Stretch 6 7 1.38747 0.00002
9 Stretch 6 16 1.46537 -0.00019
10 Stretch 7 8 1.38783 0.00017
11 Stretch 7 9 1.48378 -0.00028
12 Stretch 8 13 1.46472 -0.00023
13 Stretch 9 10 1.07459 -0.00007
14 Stretch 9 11 1.07012 -0.00011
15 Stretch 9 12 1.07016 -0.00015
16 Stretch 13 14 1.20516 -0.00006
17 Stretch 13 15 1.20584 0.00002
18 Stretch 16 17 1.20524 -0.00001
19 Stretch 16 18 1.20565 -0.00001
20 Stretch 19 20 1.20526 -0.00013
21 Stretch 19 21 1.20533 -0.00000
22 Bend 1 2 3 120.89092 -0.00003
23 Bend 1 2 8 120.86957 -0.00001
24 Bend 2 3 4 121.28744 -0.00008
25 Bend 2 3 19 119.30845 0.00004
26 Bend 2 8 7 124.04947 -0.00004
27 Bend 2 8 13 115.33281 -0.00004
28 Bend 3 2 8 118.23949 0.00004
29 Bend 3 4 5 120.87438 -0.00005
30 Bend 3 4 6 118.26915 0.00012
31 Bend 3 19 20 116.99703 -0.00005
32 Bend 3 19 21 117.11096 0.00006
33 Bend 4 3 19 119.40115 0.00004
34 Bend 4 6 7 124.01804 0.00002
35 Bend 4 6 16 115.30479 -0.00015
36 Bend 5 4 6 120.85598 -0.00007
37 Bend 6 7 8 114.11524 -0.00005
38 Bend 6 7 9 122.87104 -0.00007
39 Bend 6 16 17 116.61050 -0.00012
40 Bend 6 16 18 117.41210 0.00016
41 Bend 7 6 16 120.67710 0.00013
42 Bend 7 8 13 120.61653 0.00009
43 Bend 7 9 10 110.36911 0.00003
44 Bend 7 9 11 111.12755 0.00002
45 Bend 7 9 12 111.13211 0.00006
46 Bend 8 7 9 122.90410 0.00012
47 Bend 8 13 14 116.79813 -0.00000
48 Bend 8 13 15 117.21041 0.00006
49 Bend 10 9 11 107.47342 -0.00003
50 Bend 10 9 12 107.43211 -0.00003
51 Bend 11 9 12 109.16553 -0.00005
52 Bend 14 13 15 125.97170 -0.00006
53 Bend 17 16 18 125.96141 -0.00003
54 Bend 20 19 21 125.89201 -0.00001
55 Torsion 1 2 3 4 178.23253 0.00000
56 Torsion 1 2 3 19 -1.13773 0.00001
57 Torsion 1 2 8 7 -178.84636 -0.00001
58 Torsion 1 2 8 13 1.54856 -0.00002
59 Torsion 2 3 4 5 -178.17178 -0.00000
60 Torsion 2 3 4 6 1.57524 0.00000
61 Torsion 2 3 19 20 -0.10981 -0.00009
62 Torsion 2 3 19 21 179.91919 -0.00010
63 Torsion 2 8 7 6 -0.34530 0.00001
64 Torsion 2 8 7 9 175.94459 -0.00001
65 Torsion 2 8 13 14 -39.44082 -0.00002
66 Torsion 2 8 13 15 139.04005 -0.00004
67 Torsion 3 2 8 7 1.09833 -0.00002
68 Torsion 3 2 8 13 -178.50675 -0.00004
69 Torsion 3 4 6 7 -0.80777 -0.00001
70 Torsion 3 4 6 16 179.09284 -0.00001
71 Torsion 4 3 2 8 -1.71215 0.00002
72 Torsion 4 3 19 20 -179.49209 -0.00008
73 Torsion 4 3 19 21 0.53691 -0.00010
74 Torsion 4 6 7 8 0.19591 0.00001
75 Torsion 4 6 7 9 -176.09535 0.00003
76 Torsion 4 6 16 17 39.79777 -0.00005
77 Torsion 4 6 16 18 -138.83505 -0.00000
78 Torsion 5 4 3 19 1.19791 -0.00001
79 Torsion 5 4 6 7 178.93930 -0.00001
80 Torsion 5 4 6 16 -1.16010 -0.00001
81 Torsion 6 4 3 19 -179.05507 -0.00000
82 Torsion 6 7 8 13 179.23994 0.00003
83 Torsion 6 7 9 10 -92.12508 -0.00001
84 Torsion 6 7 9 11 27.00828 -0.00001
85 Torsion 6 7 9 12 148.79022 -0.00002
86 Torsion 7 6 16 17 -140.29802 -0.00004
87 Torsion 7 6 16 18 41.06916 -0.00000
88 Torsion 7 8 13 14 140.93940 -0.00003
89 Torsion 7 8 13 15 -40.57973 -0.00005
90 Torsion 8 2 3 19 178.91759 0.00002
91 Torsion 8 7 6 16 -179.69960 0.00000
92 Torsion 8 7 9 10 91.90727 0.00002
93 Torsion 8 7 9 11 -148.95937 0.00002
94 Torsion 8 7 9 12 -27.17743 0.00001
95 Torsion 9 7 6 16 4.00913 0.00002
96 Torsion 9 7 8 13 -4.47018 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 Oct 28 21:00:39 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe0-C7H5N3O6-74010.movecs
number of processors used: 6
processor grid : 6 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 = PBE0 (White and Bird) parameterization
- HFX relaxed
- HFX restricted orbitals : 1 2 3 4 5 6 7 8 9 10
- HFX restricted orbitals : 11 12 13 14 15 16 17 18 19 20
- HFX restricted orbitals : 21 22 23 24 25 26 27 28 29 30
- HFX restricted orbitals : 31 32 33 34 35 36 37 38 39 40
- HFX restricted orbitals : 41 42
- HFX free-space coulomb solver
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
elements involved in the cluster:
1: 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
2: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
3: 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: 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
total charge: 0.000
atomic composition:
H : 5 C : 7 N : 3 O : 6
number of electrons: spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
number of orbitals : spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 47143 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 19288 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 Oct 28 21:00:48 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1681609405E+03 -0.22055E-04 0.15778E-02
20 -0.1681609958E+03 -0.96849E-06 0.21729E-05
30 -0.1681609988E+03 -0.78847E-07 0.30231E-06
40 -0.1681609989E+03 -0.64955E-07 0.84079E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sun Oct 29 00:15:38 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1681609989E+03 ( -0.80077E+01/ion)
total orbital energy: -0.5473487323E+02 ( -0.13032E+01/electron)
hartree energy : 0.7099942377E+03 ( 0.16905E+02/electron)
exc-corr energy : -0.3275536602E+02 ( -0.77989E+00/electron)
HF exchange energy : -0.9727292064E+01 ( -0.23160E+00/electron)
ion-ion energy : 0.5770657293E+03 ( 0.27479E+02/ion)
kinetic (planewave) : 0.1179383614E+03 ( 0.28081E+01/electron)
V_local (planewave) : -0.1525124693E+04 ( -0.36312E+02/electron)
V_nl (planewave) : -0.5551976506E+01 ( -0.13219E+00/electron)
V_Coul (planewave) : 0.1419988475E+04 ( 0.33809E+02/electron)
V_xc. (planewave) : -0.4253045671E+02 ( -0.10126E+01/electron)
K.S. HFX energy : -0.1945458413E+02 ( -0.46320E+00/electron)
Virial Coefficient : -0.1299141761E+01
orbital energies:
-0.3298845E+00 ( -8.977eV)
-0.3347662E+00 ( -9.110eV)
-0.3471146E+00 ( -9.446eV)
-0.3559030E+00 ( -9.685eV)
-0.3578171E+00 ( -9.737eV)
-0.3613413E+00 ( -9.833eV)
-0.3647701E+00 ( -9.926eV)
-0.3659392E+00 ( -9.958eV)
-0.3698012E+00 ( -10.063eV)
-0.3739183E+00 ( -10.175eV)
-0.3760838E+00 ( -10.234eV)
-0.4485041E+00 ( -12.205eV)
-0.4494257E+00 ( -12.230eV)
-0.4612718E+00 ( -12.552eV)
-0.4818688E+00 ( -13.112eV)
-0.4961383E+00 ( -13.501eV)
-0.5423585E+00 ( -14.758eV)
-0.5518256E+00 ( -15.016eV)
-0.5675874E+00 ( -15.445eV)
-0.5707497E+00 ( -15.531eV)
-0.5823943E+00 ( -15.848eV)
-0.5863046E+00 ( -15.954eV)
-0.5927560E+00 ( -16.130eV)
-0.6008194E+00 ( -16.349eV)
-0.6066841E+00 ( -16.509eV)
-0.6215177E+00 ( -16.912eV)
-0.6276438E+00 ( -17.079eV)
-0.6525007E+00 ( -17.756eV)
-0.6564662E+00 ( -17.863eV)
-0.7351481E+00 ( -20.005eV)
-0.7784739E+00 ( -21.184eV)
-0.7919848E+00 ( -21.551eV)
-0.8260600E+00 ( -22.478eV)
-0.9071754E+00 ( -24.686eV)
-0.9121098E+00 ( -24.820eV)
-0.9971841E+00 ( -27.135eV)
-0.1138952E+01 ( -30.993eV)
-0.1142301E+01 ( -31.084eV)
-0.1142415E+01 ( -31.087eV)
-0.1318136E+01 ( -35.869eV)
-0.1321582E+01 ( -35.962eV)
-0.1321757E+01 ( -35.967eV)
Total PSPW energy : -0.1681609989E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.0106, 0.0067, -0.0169 )
spin down ( 0.0106, 0.0067, -0.0169 )
total ( 0.0106, 0.0067, -0.0169 )
ionic ( 0.0144, 0.0070, -0.0232 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.3202, 0.0206, -0.5285 ) au
|mu| = 0.6183 au, 1.5714 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe0-C7H5N3O6-74010.movecs
== Timing ==
cputime in seconds
prologue : 0.787844E+01
main loop : 0.116919E+05
epilogue : 0.159458E+01
total : 0.117014E+05
cputime/step: 0.164674E+03 ( 71 evalulations, 31 linesearches)
Time spent doing total step percent
total time : 0.117014E+05 0.164808E+03 100.0 %
i/o time : 0.215947E+01 0.304150E-01 0.0 %
FFTs : 0.106756E+05 0.150360E+03 91.2 %
dot products : 0.107786E+02 0.151811E+00 0.1 %
geodesic : 0.206882E+02 0.291382E+00 0.2 %
fmf_dgemm : 0.169274E+02 0.238414E+00 0.1 %
m_diagonalize : 0.193386E-01 0.272375E-03 0.0 %
exchange correlation : 0.100750E+02 0.141902E+00 0.1 %
local pseudopotentials : 0.701576E+00 0.988135E-02 0.0 %
non-local pseudopotentials : 0.259677E+02 0.365743E+00 0.2 %
structure factors : 0.374454E+00 0.527400E-02 0.0 %
phase factors : 0.691414E-04 0.973822E-06 0.0 %
masking and packing : 0.852406E+01 0.120057E+00 0.1 %
queue fft : 0.510950E+02 0.719648E+00 0.4 %
queue fft (serial) : 0.204039E+02 0.287379E+00 0.2 %
queue fft (message passing): 0.296578E+02 0.417716E+00 0.3 %
HFX potential : 0.115544E+05 0.162738E+03 98.7 %
non-local psp FFM : 0.764172E+01 0.107630E+00 0.1 %
non-local psp FMF : 0.177828E+02 0.250463E+00 0.2 %
non-local psp FFM A : 0.376341E+00 0.530058E-02 0.0 %
non-local psp FFM B : 0.575438E+01 0.810477E-01 0.0 %
== HFX Counters ==
HFX Evalulations = 71
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sun Oct 29 00:15:40 2017 <<<
Line search:
step= 1.00 grad=-6.7D-06 hess= 5.5D-06 energy= -168.160999 mode=downhill
new step= 0.61 predicted energy= -168.161000
--------
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 H 1.0000 1.06697102 -0.02884498 2.29425339
2 C 6.0000 0.55920301 -0.01759308 1.35939940
3 C 6.0000 -0.80506418 0.02529569 1.30239129
4 C 6.0000 -1.46428337 0.07659651 0.10704913
5 H 1.0000 -2.52569539 0.13955804 0.07099880
6 C 6.0000 -0.72278331 0.05078408 -1.04369527
7 C 6.0000 0.66316375 -0.00936782 -1.07283297
8 C 6.0000 1.25592466 -0.04504334 0.18153442
9 C 6.0000 1.44581852 0.04660038 -2.33213452
10 H 1.0000 1.62975890 -0.94538515 -2.70252465
11 H 1.0000 0.91516592 0.58021867 -3.09312241
12 H 1.0000 2.39709988 0.51138226 -2.17503751
13 N 7.0000 2.71224098 -0.12603689 0.31592072
14 O 8.0000 3.21330947 0.52236581 1.19965948
15 O 8.0000 3.29634223 -0.85457631 -0.44703564
16 N 7.0000 -1.49493450 0.08994581 -2.28849283
17 O 8.0000 -2.45257147 0.82154867 -2.30784178
18 O 8.0000 -1.13274055 -0.62650117 -3.18799251
19 N 7.0000 -1.57374093 0.03029102 2.54693381
20 O 8.0000 -0.94827055 -0.00422648 3.57669302
21 O 8.0000 -2.77457070 0.06770398 2.45026039
Atomic Mass
-----------
H 1.007825
C 12.000000
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1113.8697414282
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.3630564082 0.7378981310 -0.5757764094
****************************************************
* *
* 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 Sun Oct 29 00:15:40 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe0-C7H5N3O6-74010.movecs
number of processors used: 6
processor grid : 6 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 = PBE0 (White and Bird) parameterization
- HFX relaxed
- HFX restricted orbitals : 1 2 3 4 5 6 7 8 9 10
- HFX restricted orbitals : 11 12 13 14 15 16 17 18 19 20
- HFX restricted orbitals : 21 22 23 24 25 26 27 28 29 30
- HFX restricted orbitals : 31 32 33 34 35 36 37 38 39 40
- HFX restricted orbitals : 41 42
- HFX free-space coulomb solver
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
elements involved in the cluster:
1: 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
2: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
3: 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: 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
total charge: 0.000
atomic composition:
H : 5 C : 7 N : 3 O : 6
number of electrons: spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
number of orbitals : spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 47143 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 19288 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 Sun Oct 29 00:15:49 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1681609905E+03 -0.34026E-05 0.24220E-03
20 -0.1681609991E+03 -0.14374E-06 0.32969E-06
30 -0.1681609993E+03 -0.78424E-07 0.31875E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sun Oct 29 02:35:47 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1681609993E+03 ( -0.80077E+01/ion)
total orbital energy: -0.5473535396E+02 ( -0.13032E+01/electron)
hartree energy : 0.7099831531E+03 ( 0.16904E+02/electron)
exc-corr energy : -0.3275546553E+02 ( -0.77989E+00/electron)
HF exchange energy : -0.9727333594E+01 ( -0.23160E+00/electron)
ion-ion energy : 0.5770550582E+03 ( 0.27479E+02/ion)
kinetic (planewave) : 0.1179390075E+03 ( 0.28081E+01/electron)
V_local (planewave) : -0.1525103214E+04 ( -0.36312E+02/electron)
V_nl (planewave) : -0.5552204803E+01 ( -0.13220E+00/electron)
V_Coul (planewave) : 0.1419966306E+04 ( 0.33809E+02/electron)
V_xc. (planewave) : -0.4253058153E+02 ( -0.10126E+01/electron)
K.S. HFX energy : -0.1945466719E+02 ( -0.46321E+00/electron)
Virial Coefficient : -0.1299143494E+01
orbital energies:
-0.3298629E+00 ( -8.976eV)
-0.3347865E+00 ( -9.110eV)
-0.3471041E+00 ( -9.445eV)
-0.3559013E+00 ( -9.685eV)
-0.3578350E+00 ( -9.737eV)
-0.3613404E+00 ( -9.833eV)
-0.3647717E+00 ( -9.926eV)
-0.3659393E+00 ( -9.958eV)
-0.3697915E+00 ( -10.063eV)
-0.3739258E+00 ( -10.175eV)
-0.3760850E+00 ( -10.234eV)
-0.4485229E+00 ( -12.205eV)
-0.4494620E+00 ( -12.231eV)
-0.4613065E+00 ( -12.553eV)
-0.4818652E+00 ( -13.112eV)
-0.4961972E+00 ( -13.502eV)
-0.5423663E+00 ( -14.759eV)
-0.5518560E+00 ( -15.017eV)
-0.5675819E+00 ( -15.445eV)
-0.5707391E+00 ( -15.531eV)
-0.5823914E+00 ( -15.848eV)
-0.5862912E+00 ( -15.954eV)
-0.5927558E+00 ( -16.130eV)
-0.6008108E+00 ( -16.349eV)
-0.6066859E+00 ( -16.509eV)
-0.6215269E+00 ( -16.913eV)
-0.6276423E+00 ( -17.079eV)
-0.6525031E+00 ( -17.756eV)
-0.6564543E+00 ( -17.863eV)
-0.7352051E+00 ( -20.006eV)
-0.7784603E+00 ( -21.183eV)
-0.7919859E+00 ( -21.551eV)
-0.8260949E+00 ( -22.479eV)
-0.9071853E+00 ( -24.686eV)
-0.9121160E+00 ( -24.820eV)
-0.9971966E+00 ( -27.135eV)
-0.1138940E+01 ( -30.992eV)
-0.1142288E+01 ( -31.083eV)
-0.1142405E+01 ( -31.087eV)
-0.1318137E+01 ( -35.869eV)
-0.1321593E+01 ( -35.963eV)
-0.1321769E+01 ( -35.967eV)
Total PSPW energy : -0.1681609993E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.0105, 0.0064, -0.0167 )
spin down ( 0.0105, 0.0064, -0.0167 )
total ( 0.0105, 0.0064, -0.0167 )
ionic ( 0.0144, 0.0066, -0.0230 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.3209, 0.0216, -0.5294 ) au
|mu| = 0.6194 au, 1.5744 Debye
Translation force removed: ( -0.00002 -0.00000 0.00000)
============= Ion Gradients =================
Ion Forces:
1 H ( -0.000033 0.000013 -0.000020 )
2 C ( 0.000055 -0.000110 -0.000006 )
3 C ( 0.000184 -0.000010 -0.000299 )
4 C ( -0.000017 0.000139 -0.000055 )
5 H ( 0.000009 0.000001 0.000052 )
6 C ( 0.000120 -0.000039 0.000378 )
7 C ( -0.000189 0.000176 0.000252 )
8 C ( -0.000407 0.000002 -0.000043 )
9 C ( 0.000273 0.000009 -0.000424 )
10 H ( -0.000056 0.000037 0.000061 )
11 H ( -0.000081 0.000054 0.000056 )
12 H ( -0.000038 0.000047 0.000099 )
13 N ( 0.000238 -0.000106 0.000028 )
14 O ( -0.000034 -0.000073 0.000027 )
15 O ( 0.000015 0.000038 0.000021 )
16 N ( -0.000198 0.000139 -0.000095 )
17 O ( 0.000097 -0.000013 -0.000006 )
18 O ( -0.000055 -0.000037 -0.000030 )
19 N ( 0.000051 -0.000047 0.000036 )
20 O ( -0.000029 0.000122 0.000076 )
21 O ( -0.000062 -0.000168 0.000055 )
C.O.M. ( -0.000000 0.000000 -0.000000 )
===============================================
|F| = 0.106503E-02
|F|/nion = 0.507159E-04
max|Fatom|= 0.504332E-03 ( 0.026eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe0-C7H5N3O6-74010.movecs
== Timing ==
cputime in seconds
prologue : 0.796023E+01
main loop : 0.840087E+04
epilogue : 0.148349E+01
total : 0.841031E+04
cputime/step: 0.164723E+03 ( 51 evalulations, 22 linesearches)
Time spent doing total step percent
total time : 0.841032E+04 0.164908E+03 100.0 %
i/o time : 0.204880E+01 0.401725E-01 0.0 %
FFTs : 0.768026E+04 0.150593E+03 91.3 %
dot products : 0.913435E+01 0.179105E+00 0.1 %
geodesic : 0.146764E+02 0.287773E+00 0.2 %
fmf_dgemm : 0.115894E+02 0.227243E+00 0.1 %
m_diagonalize : 0.139344E-01 0.273223E-03 0.0 %
exchange correlation : 0.726862E+01 0.142522E+00 0.1 %
local pseudopotentials : 0.163300E+01 0.320196E-01 0.0 %
non-local pseudopotentials : 0.193532E+02 0.379474E+00 0.2 %
structure factors : 0.287070E+00 0.562882E-02 0.0 %
phase factors : 0.739098E-04 0.144921E-05 0.0 %
masking and packing : 0.630328E+01 0.123594E+00 0.1 %
queue fft : 0.365612E+02 0.716886E+00 0.4 %
queue fft (serial) : 0.149259E+02 0.292664E+00 0.2 %
queue fft (message passing): 0.208952E+02 0.409709E+00 0.2 %
HFX potential : 0.830072E+04 0.162759E+03 98.7 %
non-local psp FFM : 0.548721E+01 0.107592E+00 0.1 %
non-local psp FMF : 0.128261E+02 0.251492E+00 0.2 %
non-local psp FFM A : 0.280981E+00 0.550942E-02 0.0 %
non-local psp FFM B : 0.423964E+01 0.831301E-01 0.1 %
== HFX Counters ==
HFX Evalulations = 51
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sun Oct 29 02:35:51 2017 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 6 -168.16099933 -1.6D-06 0.00027 0.00006 0.00202 0.00835 148607.4
ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.06391 0.00004
2 Stretch 2 3 1.36613 0.00012
3 Stretch 2 8 1.36877 0.00016
4 Stretch 3 4 1.36603 0.00009
5 Stretch 3 19 1.46280 -0.00013
6 Stretch 4 5 1.06389 0.00002
7 Stretch 4 6 1.36920 0.00014
8 Stretch 6 7 1.38756 0.00004
9 Stretch 6 16 1.46536 -0.00021
10 Stretch 7 8 1.38783 0.00006
11 Stretch 7 9 1.48375 -0.00027
12 Stretch 8 13 1.46474 -0.00025
13 Stretch 9 10 1.07474 0.00003
14 Stretch 9 11 1.07025 -0.00001
15 Stretch 9 12 1.07034 0.00000
16 Stretch 13 14 1.20519 0.00003
17 Stretch 13 15 1.20584 0.00003
18 Stretch 16 17 1.20527 0.00012
19 Stretch 16 18 1.20565 -0.00006
20 Stretch 19 20 1.20533 -0.00004
21 Stretch 19 21 1.20530 -0.00005
22 Bend 1 2 3 120.90485 0.00001
23 Bend 1 2 8 120.86350 -0.00001
24 Bend 2 3 4 121.30646 -0.00006
25 Bend 2 3 19 119.29925 0.00004
26 Bend 2 8 7 124.04546 -0.00001
27 Bend 2 8 13 115.35597 0.00009
28 Bend 3 2 8 118.23164 0.00000
29 Bend 3 4 5 120.88589 0.00000
30 Bend 3 4 6 118.25404 0.00003
31 Bend 3 19 20 117.00622 -0.00003
32 Bend 3 19 21 117.09088 -0.00001
33 Bend 4 3 19 119.39124 0.00002
34 Bend 4 6 7 124.01402 -0.00000
35 Bend 4 6 16 115.34574 0.00001
36 Bend 5 4 6 120.85947 -0.00004
37 Bend 6 7 8 114.12645 0.00003
38 Bend 6 7 9 122.89209 -0.00003
39 Bend 6 16 17 116.64950 -0.00001
40 Bend 6 16 18 117.36106 -0.00001
41 Bend 7 6 16 120.64022 -0.00001
42 Bend 7 8 13 120.59731 -0.00008
43 Bend 7 9 10 110.36271 0.00003
44 Bend 7 9 11 111.14600 0.00004
45 Bend 7 9 12 111.13809 0.00005
46 Bend 8 7 9 122.87325 -0.00000
47 Bend 8 13 14 116.80095 0.00003
48 Bend 8 13 15 117.19144 -0.00004
49 Bend 10 9 11 107.45841 -0.00004
50 Bend 10 9 12 107.41393 -0.00005
51 Bend 11 9 12 109.17896 -0.00005
52 Bend 14 13 15 125.98815 0.00001
53 Bend 17 16 18 125.97420 0.00002
54 Bend 20 19 21 125.90288 0.00004
55 Torsion 1 2 3 4 178.20399 -0.00000
56 Torsion 1 2 3 19 -1.15614 0.00000
57 Torsion 1 2 8 7 -178.83779 -0.00001
58 Torsion 1 2 8 13 1.57029 -0.00002
59 Torsion 2 3 4 5 -178.13040 0.00001
60 Torsion 2 3 4 6 1.58770 0.00000
61 Torsion 2 3 19 20 0.01149 -0.00009
62 Torsion 2 3 19 21 -179.94472 -0.00009
63 Torsion 2 8 7 6 -0.32032 0.00003
64 Torsion 2 8 7 9 175.99444 0.00001
65 Torsion 2 8 13 14 -39.40258 -0.00003
66 Torsion 2 8 13 15 139.08984 -0.00000
67 Torsion 3 2 8 7 1.13012 -0.00002
68 Torsion 3 2 8 13 -178.46181 -0.00003
69 Torsion 3 4 6 7 -0.75662 0.00001
70 Torsion 3 4 6 16 179.18172 0.00001
71 Torsion 4 3 2 8 -1.76390 0.00000
72 Torsion 4 3 19 20 -179.36105 -0.00008
73 Torsion 4 3 19 21 0.68275 -0.00008
74 Torsion 4 6 7 8 0.12837 -0.00002
75 Torsion 4 6 7 9 -176.18561 -0.00001
76 Torsion 4 6 16 17 39.83564 -0.00002
77 Torsion 4 6 16 18 -138.82964 -0.00004
78 Torsion 5 4 3 19 1.22915 0.00000
79 Torsion 5 4 6 7 178.96156 -0.00000
80 Torsion 5 4 6 16 -1.10010 0.00001
81 Torsion 6 4 3 19 -179.05275 -0.00000
82 Torsion 6 7 8 13 179.25126 0.00004
83 Torsion 6 7 9 10 -92.12843 -0.00000
84 Torsion 6 7 9 11 26.99384 -0.00001
85 Torsion 6 7 9 12 148.80990 -0.00000
86 Torsion 7 6 16 17 -140.22377 -0.00001
87 Torsion 7 6 16 18 41.11096 -0.00003
88 Torsion 7 8 13 14 140.99024 -0.00004
89 Torsion 7 8 13 15 -40.51733 -0.00001
90 Torsion 8 2 3 19 178.87597 0.00001
91 Torsion 8 7 6 16 -179.80686 -0.00003
92 Torsion 8 7 9 10 91.87747 0.00001
93 Torsion 8 7 9 11 -149.00026 0.00001
94 Torsion 8 7 9 12 -27.18420 0.00001
95 Torsion 9 7 6 16 3.87916 -0.00001
96 Torsion 9 7 8 13 -4.43397 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 Sun Oct 29 02:35:51 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe0-C7H5N3O6-74010.movecs
number of processors used: 6
processor grid : 6 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 = PBE0 (White and Bird) parameterization
- HFX relaxed
- HFX restricted orbitals : 1 2 3 4 5 6 7 8 9 10
- HFX restricted orbitals : 11 12 13 14 15 16 17 18 19 20
- HFX restricted orbitals : 21 22 23 24 25 26 27 28 29 30
- HFX restricted orbitals : 31 32 33 34 35 36 37 38 39 40
- HFX restricted orbitals : 41 42
- HFX free-space coulomb solver
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
elements involved in the cluster:
1: 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
2: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
3: 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: 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
total charge: 0.000
atomic composition:
H : 5 C : 7 N : 3 O : 6
number of electrons: spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
number of orbitals : spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 47143 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 19288 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 Sun Oct 29 02:35:59 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1681609666E+03 -0.12479E-04 0.86698E-03
20 -0.1681609990E+03 -0.59609E-06 0.12651E-05
30 -0.1681610008E+03 -0.41662E-07 0.19699E-06
40 -0.1681610009E+03 -0.33620E-07 0.36356E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sun Oct 29 05:50:50 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1681610009E+03 ( -0.80077E+01/ion)
total orbital energy: -0.5473443338E+02 ( -0.13032E+01/electron)
hartree energy : 0.7099744270E+03 ( 0.16904E+02/electron)
exc-corr energy : -0.3275526695E+02 ( -0.77989E+00/electron)
HF exchange energy : -0.9727265547E+01 ( -0.23160E+00/electron)
ion-ion energy : 0.5770455404E+03 ( 0.27478E+02/ion)
kinetic (planewave) : 0.1179379374E+03 ( 0.28080E+01/electron)
V_local (planewave) : -0.1525084510E+04 ( -0.36312E+02/electron)
V_nl (planewave) : -0.5551862994E+01 ( -0.13219E+00/electron)
V_Coul (planewave) : 0.1419948854E+04 ( 0.33808E+02/electron)
V_xc. (planewave) : -0.4253032055E+02 ( -0.10126E+01/electron)
K.S. HFX energy : -0.1945453109E+02 ( -0.46320E+00/electron)
Virial Coefficient : -0.1299139557E+01
orbital energies:
-0.3298984E+00 ( -8.977eV)
-0.3347803E+00 ( -9.110eV)
-0.3470609E+00 ( -9.444eV)
-0.3558907E+00 ( -9.684eV)
-0.3578065E+00 ( -9.736eV)
-0.3613453E+00 ( -9.833eV)
-0.3647536E+00 ( -9.926eV)
-0.3659539E+00 ( -9.958eV)
-0.3698143E+00 ( -10.063eV)
-0.3739194E+00 ( -10.175eV)
-0.3761075E+00 ( -10.234eV)
-0.4485625E+00 ( -12.206eV)
-0.4494828E+00 ( -12.231eV)
-0.4612396E+00 ( -12.551eV)
-0.4818994E+00 ( -13.113eV)
-0.4961631E+00 ( -13.501eV)
-0.5423861E+00 ( -14.759eV)
-0.5518037E+00 ( -15.015eV)
-0.5675646E+00 ( -15.444eV)
-0.5707386E+00 ( -15.531eV)
-0.5823947E+00 ( -15.848eV)
-0.5862594E+00 ( -15.953eV)
-0.5927632E+00 ( -16.130eV)
-0.6007708E+00 ( -16.348eV)
-0.6066803E+00 ( -16.509eV)
-0.6215195E+00 ( -16.913eV)
-0.6276327E+00 ( -17.079eV)
-0.6524984E+00 ( -17.756eV)
-0.6564497E+00 ( -17.863eV)
-0.7351654E+00 ( -20.005eV)
-0.7784344E+00 ( -21.182eV)
-0.7919188E+00 ( -21.549eV)
-0.8260306E+00 ( -22.478eV)
-0.9071398E+00 ( -24.685eV)
-0.9120634E+00 ( -24.819eV)
-0.9972043E+00 ( -27.136eV)
-0.1138875E+01 ( -30.991eV)
-0.1142334E+01 ( -31.085eV)
-0.1142446E+01 ( -31.088eV)
-0.1318082E+01 ( -35.867eV)
-0.1321604E+01 ( -35.963eV)
-0.1321780E+01 ( -35.968eV)
Total PSPW energy : -0.1681610009E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.0105, 0.0067, -0.0166 )
spin down ( 0.0105, 0.0067, -0.0166 )
total ( 0.0105, 0.0067, -0.0166 )
ionic ( 0.0143, 0.0069, -0.0229 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.3210, 0.0216, -0.5306 ) au
|mu| = 0.6205 au, 1.5770 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe0-C7H5N3O6-74010.movecs
== Timing ==
cputime in seconds
prologue : 0.715549E+01
main loop : 0.116928E+05
epilogue : 0.141404E+01
total : 0.117014E+05
cputime/step: 0.164687E+03 ( 71 evalulations, 31 linesearches)
Time spent doing total step percent
total time : 0.117014E+05 0.164808E+03 100.0 %
i/o time : 0.198156E+01 0.279094E-01 0.0 %
FFTs : 0.106843E+05 0.150484E+03 91.3 %
dot products : 0.109538E+02 0.154279E+00 0.1 %
geodesic : 0.206098E+02 0.290279E+00 0.2 %
fmf_dgemm : 0.166368E+02 0.234320E+00 0.1 %
m_diagonalize : 0.190527E-01 0.268348E-03 0.0 %
exchange correlation : 0.100732E+02 0.141876E+00 0.1 %
local pseudopotentials : 0.733256E+00 0.103276E-01 0.0 %
non-local pseudopotentials : 0.257717E+02 0.362982E+00 0.2 %
structure factors : 0.369212E+00 0.520017E-02 0.0 %
phase factors : 0.708103E-04 0.997328E-06 0.0 %
masking and packing : 0.859382E+01 0.121040E+00 0.1 %
queue fft : 0.511410E+02 0.720295E+00 0.4 %
queue fft (serial) : 0.213164E+02 0.300232E+00 0.2 %
queue fft (message passing): 0.287935E+02 0.405542E+00 0.2 %
HFX potential : 0.115555E+05 0.162754E+03 98.8 %
non-local psp FFM : 0.762680E+01 0.107420E+00 0.1 %
non-local psp FMF : 0.175965E+02 0.247838E+00 0.2 %
non-local psp FFM A : 0.377002E+00 0.530989E-02 0.0 %
non-local psp FFM B : 0.569726E+01 0.802431E-01 0.0 %
== HFX Counters ==
HFX Evalulations = 71
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sun Oct 29 05:50:52 2017 <<<
Line search:
step= 1.00 grad=-4.2D-06 hess= 2.7D-06 energy= -168.161001 mode=downhill
new step= 0.79 predicted energy= -168.161001
--------
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 H 1.0000 1.06718923 -0.02758568 2.29393944
2 C 6.0000 0.55933026 -0.01681393 1.35910135
3 C 6.0000 -0.80486077 0.02526751 1.30202185
4 C 6.0000 -1.46452428 0.07636201 0.10701537
5 H 1.0000 -2.52603057 0.13906796 0.07129352
6 C 6.0000 -0.72310664 0.05101362 -1.04366852
7 C 6.0000 0.66291293 -0.00913807 -1.07302737
8 C 6.0000 1.25579000 -0.04455765 0.18131798
9 C 6.0000 1.44594690 0.04588227 -2.33245363
10 H 1.0000 1.62975437 -0.94659477 -2.70178452
11 H 1.0000 0.91527469 0.57889332 -3.09399943
12 H 1.0000 2.39734626 0.51060930 -2.17511984
13 N 7.0000 2.71231617 -0.12597354 0.31638602
14 O 8.0000 3.21263275 0.52170513 1.20104919
15 O 8.0000 3.29676839 -0.85417576 -0.44657805
16 N 7.0000 -1.49536035 0.09132025 -2.28861488
17 O 8.0000 -2.45220065 0.82376393 -2.30799387
18 O 8.0000 -1.13369805 -0.62556198 -3.18808256
19 N 7.0000 -1.57325550 0.02963427 2.54677193
20 O 8.0000 -0.94764612 -0.00131073 3.57659597
21 O 8.0000 -2.77423562 0.06290825 2.45021383
Atomic Mass
-----------
H 1.007825
C 12.000000
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1113.8559481830
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.3615653813 0.7671951097 -0.5676567638
****************************************************
* *
* 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 Sun Oct 29 05:50:52 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe0-C7H5N3O6-74010.movecs
number of processors used: 6
processor grid : 6 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 = PBE0 (White and Bird) parameterization
- HFX relaxed
- HFX restricted orbitals : 1 2 3 4 5 6 7 8 9 10
- HFX restricted orbitals : 11 12 13 14 15 16 17 18 19 20
- HFX restricted orbitals : 21 22 23 24 25 26 27 28 29 30
- HFX restricted orbitals : 31 32 33 34 35 36 37 38 39 40
- HFX restricted orbitals : 41 42
- HFX free-space coulomb solver
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
elements involved in the cluster:
1: 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
2: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
3: 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: 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
total charge: 0.000
atomic composition:
H : 5 C : 7 N : 3 O : 6
number of electrons: spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
number of orbitals : spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 47143 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 19288 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 Sun Oct 29 05:51:01 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1681609994E+03 -0.56799E-06 0.38954E-04
20 -0.1681610007E+03 -0.87927E-07 0.37024E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sun Oct 29 07:32:33 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1681610007E+03 ( -0.80077E+01/ion)
total orbital energy: -0.5473459478E+02 ( -0.13032E+01/electron)
hartree energy : 0.7099763105E+03 ( 0.16904E+02/electron)
exc-corr energy : -0.3275531140E+02 ( -0.77989E+00/electron)
HF exchange energy : -0.9727280893E+01 ( -0.23160E+00/electron)
ion-ion energy : 0.5770475563E+03 ( 0.27478E+02/ion)
kinetic (planewave) : 0.1179381753E+03 ( 0.28081E+01/electron)
V_local (planewave) : -0.1525088518E+04 ( -0.36312E+02/electron)
V_nl (planewave) : -0.5551932651E+01 ( -0.13219E+00/electron)
V_Coul (planewave) : 0.1419952621E+04 ( 0.33808E+02/electron)
V_xc. (planewave) : -0.4253037880E+02 ( -0.10126E+01/electron)
K.S. HFX energy : -0.1945456179E+02 ( -0.46320E+00/electron)
Virial Coefficient : -0.1299140061E+01
orbital energies:
-0.3298919E+00 ( -8.977eV)
-0.3347785E+00 ( -9.110eV)
-0.3470753E+00 ( -9.444eV)
-0.3558912E+00 ( -9.684eV)
-0.3578084E+00 ( -9.737eV)
-0.3613493E+00 ( -9.833eV)
-0.3647610E+00 ( -9.926eV)
-0.3659506E+00 ( -9.958eV)
-0.3698084E+00 ( -10.063eV)
-0.3739212E+00 ( -10.175eV)
-0.3761042E+00 ( -10.234eV)
-0.4485466E+00 ( -12.206eV)
-0.4494750E+00 ( -12.231eV)
-0.4612467E+00 ( -12.551eV)
-0.4818934E+00 ( -13.113eV)
-0.4961625E+00 ( -13.501eV)
-0.5423814E+00 ( -14.759eV)
-0.5518129E+00 ( -15.016eV)
-0.5675718E+00 ( -15.445eV)
-0.5707376E+00 ( -15.531eV)
-0.5823924E+00 ( -15.848eV)
-0.5862686E+00 ( -15.953eV)
-0.5927617E+00 ( -16.130eV)
-0.6007841E+00 ( -16.348eV)
-0.6066814E+00 ( -16.509eV)
-0.6215198E+00 ( -16.913eV)
-0.6276377E+00 ( -17.079eV)
-0.6525001E+00 ( -17.756eV)
-0.6564482E+00 ( -17.863eV)
-0.7351679E+00 ( -20.005eV)
-0.7784416E+00 ( -21.183eV)
-0.7919339E+00 ( -21.550eV)
-0.8260388E+00 ( -22.478eV)
-0.9071488E+00 ( -24.685eV)
-0.9120743E+00 ( -24.819eV)
-0.9972012E+00 ( -27.135eV)
-0.1138895E+01 ( -30.991eV)
-0.1142323E+01 ( -31.084eV)
-0.1142436E+01 ( -31.088eV)
-0.1318099E+01 ( -35.868eV)
-0.1321600E+01 ( -35.963eV)
-0.1321777E+01 ( -35.968eV)
Total PSPW energy : -0.1681610007E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.0105, 0.0066, -0.0167 )
spin down ( 0.0105, 0.0066, -0.0167 )
total ( 0.0105, 0.0066, -0.0167 )
ionic ( 0.0143, 0.0069, -0.0230 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.3208, 0.0218, -0.5298 ) au
|mu| = 0.6197 au, 1.5751 Debye
Translation force removed: ( -0.00003 -0.00001 -0.00000)
============= Ion Gradients =================
Ion Forces:
1 H ( -0.000060 0.000002 -0.000043 )
2 C ( 0.000004 -0.000143 0.000067 )
3 C ( 0.000099 0.000006 -0.000078 )
4 C ( -0.000064 0.000166 -0.000053 )
5 H ( 0.000053 -0.000005 0.000058 )
6 C ( 0.000169 0.000055 0.000187 )
7 C ( -0.000142 0.000159 0.000209 )
8 C ( -0.000234 -0.000014 -0.000141 )
9 C ( 0.000180 0.000025 -0.000322 )
10 H ( -0.000052 0.000062 0.000065 )
11 H ( 0.000000 0.000022 0.000103 )
12 H ( -0.000117 0.000026 0.000043 )
13 N ( 0.000063 -0.000075 -0.000011 )
14 O ( 0.000044 -0.000103 -0.000020 )
15 O ( 0.000042 0.000064 0.000030 )
16 N ( 0.000002 -0.000024 -0.000100 )
17 O ( 0.000042 0.000009 0.000006 )
18 O ( -0.000090 -0.000028 0.000009 )
19 N ( 0.000004 -0.000065 0.000096 )
20 O ( -0.000040 0.000155 0.000010 )
21 O ( -0.000044 -0.000159 0.000047 )
C.O.M. ( -0.000000 0.000000 -0.000000 )
===============================================
|F| = 0.781802E-03
|F|/nion = 0.372286E-04
max|Fatom|= 0.369703E-03 ( 0.019eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe0-C7H5N3O6-74010.movecs
== Timing ==
cputime in seconds
prologue : 0.795672E+01
main loop : 0.609434E+04
epilogue : 0.148988E+01
total : 0.610379E+04
cputime/step: 0.164712E+03 ( 37 evalulations, 16 linesearches)
Time spent doing total step percent
total time : 0.610379E+04 0.164967E+03 100.0 %
i/o time : 0.204130E+01 0.551702E-01 0.0 %
FFTs : 0.558161E+04 0.150854E+03 91.4 %
dot products : 0.695096E+01 0.187864E+00 0.1 %
geodesic : 0.106199E+02 0.287025E+00 0.2 %
fmf_dgemm : 0.836155E+01 0.225988E+00 0.1 %
m_diagonalize : 0.996280E-02 0.269265E-03 0.0 %
exchange correlation : 0.526471E+01 0.142290E+00 0.1 %
local pseudopotentials : 0.149455E+01 0.403932E-01 0.0 %
non-local pseudopotentials : 0.145053E+02 0.392034E+00 0.2 %
structure factors : 0.220330E+00 0.595486E-02 0.0 %
phase factors : 0.650883E-04 0.175914E-05 0.0 %
masking and packing : 0.466513E+01 0.126084E+00 0.1 %
queue fft : 0.264612E+02 0.715168E+00 0.4 %
queue fft (serial) : 0.104335E+02 0.281987E+00 0.2 %
queue fft (message passing): 0.154845E+02 0.418500E+00 0.3 %
HFX potential : 0.602077E+04 0.162723E+03 98.6 %
non-local psp FFM : 0.395714E+01 0.106950E+00 0.1 %
non-local psp FMF : 0.959470E+01 0.259316E+00 0.2 %
non-local psp FFM A : 0.201406E+00 0.544341E-02 0.0 %
non-local psp FFM B : 0.310940E+01 0.840378E-01 0.1 %
== HFX Counters ==
HFX Evalulations = 37
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sun Oct 29 07:32:36 2017 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 7 -168.16100069 -1.4D-06 0.00017 0.00005 0.00176 0.00906 166412.6
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 1.06394 0.00007
2 Stretch 2 3 1.36603 0.00006
3 Stretch 2 8 1.36858 -0.00004
4 Stretch 3 4 1.36595 0.00002
5 Stretch 3 19 1.46282 -0.00014
6 Stretch 4 5 1.06396 0.00006
7 Stretch 4 6 1.36909 0.00000
8 Stretch 6 7 1.38763 0.00013
9 Stretch 6 16 1.46557 -0.00011
10 Stretch 7 8 1.38785 0.00011
11 Stretch 7 9 1.48402 -0.00014
12 Stretch 8 13 1.46504 -0.00017
13 Stretch 9 10 1.07480 0.00006
14 Stretch 9 11 1.07036 0.00008
15 Stretch 9 12 1.07046 0.00009
16 Stretch 13 14 1.20517 0.00005
17 Stretch 13 15 1.20581 0.00004
18 Stretch 16 17 1.20515 0.00005
19 Stretch 16 18 1.20572 -0.00001
20 Stretch 19 20 1.20536 0.00003
21 Stretch 19 21 1.20531 -0.00004
22 Bend 1 2 3 120.91213 0.00001
23 Bend 1 2 8 120.86695 -0.00002
24 Bend 2 3 4 121.33174 0.00003
25 Bend 2 3 19 119.28210 -0.00002
26 Bend 2 8 7 124.04831 -0.00001
27 Bend 2 8 13 115.32307 -0.00000
28 Bend 3 2 8 118.22092 0.00002
29 Bend 3 4 5 120.89062 0.00002
30 Bend 3 4 6 118.23383 0.00001
31 Bend 3 19 20 117.01959 -0.00002
32 Bend 3 19 21 117.08473 -0.00001
33 Bend 4 3 19 119.38310 -0.00001
34 Bend 4 6 7 124.02079 -0.00003
35 Bend 4 6 16 115.34618 -0.00000
36 Bend 5 4 6 120.87487 -0.00003
37 Bend 6 7 8 114.12172 -0.00002
38 Bend 6 7 9 122.91382 0.00002
39 Bend 6 16 17 116.66257 0.00001
40 Bend 6 16 18 117.34141 -0.00002
41 Bend 7 6 16 120.63302 0.00004
42 Bend 7 8 13 120.62725 0.00001
43 Bend 7 9 10 110.34185 0.00003
44 Bend 7 9 11 111.14142 0.00002
45 Bend 7 9 12 111.11974 0.00003
46 Bend 8 7 9 122.85810 -0.00000
47 Bend 8 13 14 116.77833 -0.00003
48 Bend 8 13 15 117.20054 -0.00003
49 Bend 10 9 11 107.46561 -0.00003
50 Bend 10 9 12 107.42130 -0.00004
51 Bend 11 9 12 109.20985 -0.00002
52 Bend 14 13 15 126.00115 0.00006
53 Bend 17 16 18 125.98055 0.00002
54 Bend 20 19 21 125.89566 0.00003
55 Torsion 1 2 3 4 178.18365 -0.00001
56 Torsion 1 2 3 19 -1.17498 0.00000
57 Torsion 1 2 8 7 -178.81942 -0.00001
58 Torsion 1 2 8 13 1.60443 -0.00002
59 Torsion 2 3 4 5 -178.10660 0.00002
60 Torsion 2 3 4 6 1.59498 0.00001
61 Torsion 2 3 19 20 0.18939 -0.00010
62 Torsion 2 3 19 21 -179.76126 -0.00009
63 Torsion 2 8 7 6 -0.32372 0.00003
64 Torsion 2 8 7 9 176.02354 0.00001
65 Torsion 2 8 13 14 -39.34566 -0.00002
66 Torsion 2 8 13 15 139.12722 -0.00001
67 Torsion 3 2 8 7 1.17081 -0.00001
68 Torsion 3 2 8 13 -178.40534 -0.00002
69 Torsion 3 4 6 7 -0.72263 0.00002
70 Torsion 3 4 6 16 179.24294 0.00004
71 Torsion 4 3 2 8 -1.80658 -0.00001
72 Torsion 4 3 19 20 -179.18189 -0.00009
73 Torsion 4 3 19 21 0.86746 -0.00007
74 Torsion 4 6 7 8 0.09343 -0.00003
75 Torsion 4 6 7 9 -176.25153 -0.00001
76 Torsion 4 6 16 17 39.87762 -0.00002
77 Torsion 4 6 16 18 -138.77830 -0.00006
78 Torsion 5 4 3 19 1.25139 0.00001
79 Torsion 5 4 6 7 178.97900 0.00000
80 Torsion 5 4 6 16 -1.05543 0.00002
81 Torsion 6 4 3 19 -179.04702 -0.00001
82 Torsion 6 7 8 13 179.23104 0.00004
83 Torsion 6 7 9 10 -92.12781 -0.00001
84 Torsion 6 7 9 11 26.98697 -0.00002
85 Torsion 6 7 9 12 148.82657 0.00000
86 Torsion 7 6 16 17 -140.15554 0.00000
87 Torsion 7 6 16 18 41.18853 -0.00004
88 Torsion 7 8 13 14 141.06247 -0.00003
89 Torsion 7 8 13 15 -40.46466 -0.00002
90 Torsion 8 2 3 19 178.83479 0.00000
91 Torsion 8 7 6 16 -179.87042 -0.00006
92 Torsion 8 7 9 10 91.84389 0.00001
93 Torsion 8 7 9 11 -149.04133 0.00000
94 Torsion 8 7 9 12 -27.20174 0.00002
95 Torsion 9 7 6 16 3.78463 -0.00004
96 Torsion 9 7 8 13 -4.42170 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 Sun Oct 29 07:32:36 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe0-C7H5N3O6-74010.movecs
number of processors used: 6
processor grid : 6 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 = PBE0 (White and Bird) parameterization
- HFX relaxed
- HFX restricted orbitals : 1 2 3 4 5 6 7 8 9 10
- HFX restricted orbitals : 11 12 13 14 15 16 17 18 19 20
- HFX restricted orbitals : 21 22 23 24 25 26 27 28 29 30
- HFX restricted orbitals : 31 32 33 34 35 36 37 38 39 40
- HFX restricted orbitals : 41 42
- HFX free-space coulomb solver
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
elements involved in the cluster:
1: 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
2: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
3: 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: 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
total charge: 0.000
atomic composition:
H : 5 C : 7 N : 3 O : 6
number of electrons: spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
number of orbitals : spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 47143 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 19288 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 Sun Oct 29 07:32:45 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1681605525E+03 -0.15217E-03 0.10885E-01
20 -0.1681609657E+03 -0.81568E-05 0.14775E-04
30 -0.1681609905E+03 -0.55533E-06 0.28373E-05
40 -0.1681609927E+03 -0.93167E-07 0.23504E-06
50 -0.1681609928E+03 -0.80049E-07 0.15547E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sun Oct 29 11:53:33 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1681609928E+03 ( -0.80077E+01/ion)
total orbital energy: -0.5473259924E+02 ( -0.13032E+01/electron)
hartree energy : 0.7099535183E+03 ( 0.16904E+02/electron)
exc-corr energy : -0.3275497958E+02 ( -0.77988E+00/electron)
HF exchange energy : -0.9727175264E+01 ( -0.23160E+00/electron)
ion-ion energy : 0.5770229881E+03 ( 0.27477E+02/ion)
kinetic (planewave) : 0.1179364467E+03 ( 0.28080E+01/electron)
V_local (planewave) : -0.1525040365E+04 ( -0.36310E+02/electron)
V_nl (planewave) : -0.5551425738E+01 ( -0.13218E+00/electron)
V_Coul (planewave) : 0.1419907037E+04 ( 0.33807E+02/electron)
V_xc. (planewave) : -0.4252994096E+02 ( -0.10126E+01/electron)
K.S. HFX energy : -0.1945435053E+02 ( -0.46320E+00/electron)
Virial Coefficient : -0.1299129317E+01
orbital energies:
-0.3299725E+00 ( -8.979eV)
-0.3347919E+00 ( -9.110eV)
-0.3469991E+00 ( -9.442eV)
-0.3558681E+00 ( -9.684eV)
-0.3577114E+00 ( -9.734eV)
-0.3613639E+00 ( -9.833eV)
-0.3647231E+00 ( -9.925eV)
-0.3659840E+00 ( -9.959eV)
-0.3698618E+00 ( -10.065eV)
-0.3739086E+00 ( -10.175eV)
-0.3761231E+00 ( -10.235eV)
-0.4487050E+00 ( -12.210eV)
-0.4495461E+00 ( -12.233eV)
-0.4610418E+00 ( -12.546eV)
-0.4819742E+00 ( -13.115eV)
-0.4961123E+00 ( -13.500eV)
-0.5424418E+00 ( -14.761eV)
-0.5516906E+00 ( -15.012eV)
-0.5675470E+00 ( -15.444eV)
-0.5707728E+00 ( -15.532eV)
-0.5823870E+00 ( -15.848eV)
-0.5862236E+00 ( -15.952eV)
-0.5927479E+00 ( -16.130eV)
-0.6007146E+00 ( -16.346eV)
-0.6066452E+00 ( -16.508eV)
-0.6215021E+00 ( -16.912eV)
-0.6276153E+00 ( -17.078eV)
-0.6524839E+00 ( -17.755eV)
-0.6564381E+00 ( -17.863eV)
-0.7351057E+00 ( -20.003eV)
-0.7783913E+00 ( -21.181eV)
-0.7917236E+00 ( -21.544eV)
-0.8257859E+00 ( -22.471eV)
-0.9069444E+00 ( -24.679eV)
-0.9119495E+00 ( -24.816eV)
-0.9972242E+00 ( -27.136eV)
-0.1138780E+01 ( -30.988eV)
-0.1142435E+01 ( -31.087eV)
-0.1142566E+01 ( -31.091eV)
-0.1318022E+01 ( -35.865eV)
-0.1321652E+01 ( -35.964eV)
-0.1321823E+01 ( -35.969eV)
Total PSPW energy : -0.1681609928E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.0107, 0.0071, -0.0167 )
spin down ( 0.0107, 0.0071, -0.0167 )
total ( 0.0107, 0.0071, -0.0167 )
ionic ( 0.0145, 0.0073, -0.0230 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.3192, 0.0236, -0.5319 ) au
|mu| = 0.6208 au, 1.5778 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe0-C7H5N3O6-74010.movecs
== Timing ==
cputime in seconds
prologue : 0.796703E+01
main loop : 0.156489E+05
epilogue : 0.143420E+01
total : 0.156583E+05
cputime/step: 0.164725E+03 ( 95 evalulations, 41 linesearches)
Time spent doing total step percent
total time : 0.156583E+05 0.164824E+03 100.0 %
i/o time : 0.199917E+01 0.210439E-01 0.0 %
FFTs : 0.143095E+05 0.150626E+03 91.4 %
dot products : 0.152790E+02 0.160832E+00 0.1 %
geodesic : 0.274998E+02 0.289471E+00 0.2 %
fmf_dgemm : 0.218929E+02 0.230452E+00 0.1 %
m_diagonalize : 0.245557E-01 0.258481E-03 0.0 %
exchange correlation : 0.135334E+02 0.142457E+00 0.1 %
local pseudopotentials : 0.736043E+00 0.774782E-02 0.0 %
non-local pseudopotentials : 0.345521E+02 0.363706E+00 0.2 %
structure factors : 0.495002E+00 0.521054E-02 0.0 %
phase factors : 0.727177E-04 0.765449E-06 0.0 %
masking and packing : 0.115087E+02 0.121144E+00 0.1 %
queue fft : 0.679718E+02 0.715492E+00 0.4 %
queue fft (serial) : 0.274994E+02 0.289468E+00 0.2 %
queue fft (message passing): 0.390884E+02 0.411457E+00 0.2 %
HFX potential : 0.154662E+05 0.162803E+03 98.8 %
non-local psp FFM : 0.102740E+02 0.108147E+00 0.1 %
non-local psp FMF : 0.235289E+02 0.247673E+00 0.2 %
non-local psp FFM A : 0.503312E+00 0.529802E-02 0.0 %
non-local psp FFM B : 0.758228E+01 0.798135E-01 0.0 %
== HFX Counters ==
HFX Evalulations = 95
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sun Oct 29 11:53:34 2017 <<<
Line search:
step= 1.00 grad=-1.3D-05 hess= 2.1D-05 energy= -168.160993 mode=bracket
new step= 0.31 predicted energy= -168.161003
--------
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 H 1.0000 1.06724773 -0.02611834 2.29372984
2 C 6.0000 0.55937046 -0.01581019 1.35892062
3 C 6.0000 -0.80475970 0.02534735 1.30179642
4 C 6.0000 -1.46480638 0.07626062 0.10706205
5 H 1.0000 -2.52638076 0.13854543 0.07171173
6 C 6.0000 -0.72333414 0.05150772 -1.04351777
7 C 6.0000 0.66263729 -0.00855386 -1.07310256
8 C 6.0000 1.25558526 -0.04385488 0.18113474
9 C 6.0000 1.44605295 0.04527711 -2.33273985
10 H 1.0000 1.62962122 -0.94782163 -2.70065852
11 H 1.0000 0.91536293 0.57753303 -3.09485384
12 H 1.0000 2.39748731 0.50996315 -2.17515818
13 N 7.0000 2.71244268 -0.12617264 0.31646080
14 O 8.0000 3.21259866 0.52001187 1.20222871
15 O 8.0000 3.29683876 -0.85368768 -0.44711313
16 N 7.0000 -1.49537984 0.09284564 -2.28884376
17 O 8.0000 -2.45122749 0.82634897 -2.30849670
18 O 8.0000 -1.13445801 -0.62514206 -3.18784685
19 N 7.0000 -1.57302564 0.02881466 2.54675549
20 O 8.0000 -0.94733181 0.00347366 3.57666320
21 O 8.0000 -2.77419806 0.05594777 2.45025134
Atomic Mass
-----------
H 1.007825
C 12.000000
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1113.8407155677
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.3663224554 0.7883533870 -0.5703320049
****************************************************
* *
* 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 Sun Oct 29 11:53:34 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe0-C7H5N3O6-74010.movecs
number of processors used: 6
processor grid : 6 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 = PBE0 (White and Bird) parameterization
- HFX relaxed
- HFX restricted orbitals : 1 2 3 4 5 6 7 8 9 10
- HFX restricted orbitals : 11 12 13 14 15 16 17 18 19 20
- HFX restricted orbitals : 21 22 23 24 25 26 27 28 29 30
- HFX restricted orbitals : 31 32 33 34 35 36 37 38 39 40
- HFX restricted orbitals : 41 42
- HFX free-space coulomb solver
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
elements involved in the cluster:
1: 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
2: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
3: 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: 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
total charge: 0.000
atomic composition:
H : 5 C : 7 N : 3 O : 6
number of electrons: spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
number of orbitals : spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 47143 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 19288 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 Sun Oct 29 11:53:43 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1681607910E+03 -0.72124E-04 0.51318E-02
20 -0.1681609886E+03 -0.39234E-05 0.71151E-05
30 -0.1681610002E+03 -0.23880E-06 0.12373E-05
40 -0.1681610007E+03 -0.95518E-07 0.17244E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sun Oct 29 15:25:06 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1681610007E+03 ( -0.80077E+01/ion)
total orbital energy: -0.5473400434E+02 ( -0.13032E+01/electron)
hartree energy : 0.7099691803E+03 ( 0.16904E+02/electron)
exc-corr energy : -0.3275520352E+02 ( -0.77989E+00/electron)
HF exchange energy : -0.9727247141E+01 ( -0.23160E+00/electron)
ion-ion energy : 0.5770399039E+03 ( 0.27478E+02/ion)
kinetic (planewave) : 0.1179376213E+03 ( 0.28080E+01/electron)
V_local (planewave) : -0.1525073476E+04 ( -0.36311E+02/electron)
V_nl (planewave) : -0.5551779292E+01 ( -0.13219E+00/electron)
V_Coul (planewave) : 0.1419938361E+04 ( 0.33808E+02/electron)
V_xc. (planewave) : -0.4253023632E+02 ( -0.10126E+01/electron)
K.S. HFX energy : -0.1945449428E+02 ( -0.46320E+00/electron)
Virial Coefficient : -0.1299137032E+01
orbital energies:
-0.3299167E+00 ( -8.978eV)
-0.3347855E+00 ( -9.110eV)
-0.3470511E+00 ( -9.444eV)
-0.3558875E+00 ( -9.684eV)
-0.3577806E+00 ( -9.736eV)
-0.3613520E+00 ( -9.833eV)
-0.3647497E+00 ( -9.925eV)
-0.3659626E+00 ( -9.958eV)
-0.3698270E+00 ( -10.064eV)
-0.3739188E+00 ( -10.175eV)
-0.3761088E+00 ( -10.235eV)
-0.4485994E+00 ( -12.207eV)
-0.4494957E+00 ( -12.231eV)
-0.4611823E+00 ( -12.550eV)
-0.4819159E+00 ( -13.114eV)
-0.4961474E+00 ( -13.501eV)
-0.5424005E+00 ( -14.760eV)
-0.5517732E+00 ( -15.015eV)
-0.5675642E+00 ( -15.444eV)
-0.5707491E+00 ( -15.531eV)
-0.5823925E+00 ( -15.848eV)
-0.5862533E+00 ( -15.953eV)
-0.5927587E+00 ( -16.130eV)
-0.6007616E+00 ( -16.348eV)
-0.6066711E+00 ( -16.508eV)
-0.6215144E+00 ( -16.912eV)
-0.6276308E+00 ( -17.079eV)
-0.6524953E+00 ( -17.755eV)
-0.6564453E+00 ( -17.863eV)
-0.7351490E+00 ( -20.005eV)
-0.7784238E+00 ( -21.182eV)
-0.7918686E+00 ( -21.548eV)
-0.8259604E+00 ( -22.476eV)
-0.9070844E+00 ( -24.683eV)
-0.9120348E+00 ( -24.818eV)
-0.9972072E+00 ( -27.136eV)
-0.1138859E+01 ( -30.990eV)
-0.1142360E+01 ( -31.085eV)
-0.1142478E+01 ( -31.089eV)
-0.1318075E+01 ( -35.867eV)
-0.1321618E+01 ( -35.963eV)
-0.1321793E+01 ( -35.968eV)
Total PSPW energy : -0.1681610007E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.0106, 0.0068, -0.0167 )
spin down ( 0.0106, 0.0068, -0.0167 )
total ( 0.0106, 0.0068, -0.0167 )
ionic ( 0.0144, 0.0070, -0.0230 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.3202, 0.0223, -0.5308 ) au
|mu| = 0.6203 au, 1.5766 Debye
Translation force removed: ( -0.00003 -0.00000 0.00001)
============= Ion Gradients =================
Ion Forces:
1 H ( -0.000042 -0.000019 -0.000033 )
2 C ( -0.000002 -0.000194 0.000099 )
3 C ( 0.000002 0.000029 0.000089 )
4 C ( -0.000052 0.000186 -0.000075 )
5 H ( 0.000089 -0.000004 0.000029 )
6 C ( 0.000138 0.000130 -0.000054 )
7 C ( -0.000018 0.000078 0.000102 )
8 C ( 0.000029 -0.000023 -0.000166 )
9 C ( 0.000039 0.000016 -0.000139 )
10 H ( -0.000036 0.000124 0.000035 )
11 H ( 0.000040 0.000022 0.000107 )
12 H ( -0.000151 0.000010 -0.000031 )
13 N ( -0.000132 -0.000010 -0.000042 )
14 O ( 0.000115 -0.000067 0.000022 )
15 O ( 0.000034 -0.000008 0.000036 )
16 N ( 0.000124 -0.000334 0.000012 )
17 O ( -0.000078 0.000105 -0.000042 )
18 O ( -0.000122 0.000144 0.000064 )
19 N ( -0.000062 0.000014 0.000094 )
20 O ( 0.000002 -0.000013 -0.000017 )
21 O ( 0.000020 -0.000054 -0.000024 )
C.O.M. ( -0.000000 0.000000 0.000000 )
===============================================
|F| = 0.717286E-03
|F|/nion = 0.341565E-04
max|Fatom|= 0.356149E-03 ( 0.018eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe0-C7H5N3O6-74010.movecs
== Timing ==
cputime in seconds
prologue : 0.789382E+01
main loop : 0.126851E+05
epilogue : 0.167021E+01
total : 0.126946E+05
cputime/step: 0.164741E+03 ( 77 evalulations, 34 linesearches)
Time spent doing total step percent
total time : 0.126946E+05 0.164865E+03 100.0 %
i/o time : 0.223745E+01 0.290577E-01 0.0 %
FFTs : 0.115974E+05 0.150616E+03 91.4 %
dot products : 0.132384E+02 0.171927E+00 0.1 %
geodesic : 0.224894E+02 0.292070E+00 0.2 %
fmf_dgemm : 0.178083E+02 0.231277E+00 0.1 %
m_diagonalize : 0.204861E-01 0.266053E-03 0.0 %
exchange correlation : 0.110122E+02 0.143016E+00 0.1 %
local pseudopotentials : 0.163850E+01 0.212792E-01 0.0 %
non-local pseudopotentials : 0.282226E+02 0.366528E+00 0.2 %
structure factors : 0.403546E+00 0.524085E-02 0.0 %
phase factors : 0.710487E-04 0.922711E-06 0.0 %
masking and packing : 0.968190E+01 0.125739E+00 0.1 %
queue fft : 0.552680E+02 0.717766E+00 0.4 %
queue fft (serial) : 0.216330E+02 0.280948E+00 0.2 %
queue fft (message passing): 0.325211E+02 0.422353E+00 0.3 %
HFX potential : 0.125350E+05 0.162792E+03 98.7 %
non-local psp FFM : 0.842263E+01 0.109385E+00 0.1 %
non-local psp FMF : 0.185814E+02 0.241316E+00 0.1 %
non-local psp FFM A : 0.399090E+00 0.518298E-02 0.0 %
non-local psp FFM B : 0.585344E+01 0.760187E-01 0.0 %
== HFX Counters ==
HFX Evalulations = 77
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sun Oct 29 15:25:09 2017 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 8 -168.16100074 -4.9D-08 0.00014 0.00004 0.00238 0.01316 194765.7
ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.06391 0.00005
2 Stretch 2 3 1.36595 -0.00000
3 Stretch 2 8 1.36846 -0.00013
4 Stretch 3 4 1.36589 -0.00002
5 Stretch 3 19 1.46293 -0.00005
6 Stretch 4 5 1.06399 0.00009
7 Stretch 4 6 1.36902 0.00000
8 Stretch 6 7 1.38759 0.00008
9 Stretch 6 16 1.46581 -0.00001
10 Stretch 7 8 1.38778 0.00000
11 Stretch 7 9 1.48436 0.00001
12 Stretch 8 13 1.46544 -0.00003
13 Stretch 9 10 1.07485 0.00011
14 Stretch 9 11 1.07040 0.00010
15 Stretch 9 12 1.07051 0.00014
16 Stretch 13 14 1.20511 -0.00004
17 Stretch 13 15 1.20575 0.00001
18 Stretch 16 17 1.20501 -0.00010
19 Stretch 16 18 1.20581 0.00014
20 Stretch 19 20 1.20534 0.00002
21 Stretch 19 21 1.20535 0.00001
22 Bend 1 2 3 120.91524 -0.00000
23 Bend 1 2 8 120.87466 -0.00003
24 Bend 2 3 4 121.35223 0.00004
25 Bend 2 3 19 119.27089 -0.00006
26 Bend 2 8 7 124.05227 0.00003
27 Bend 2 8 13 115.30588 -0.00000
28 Bend 3 2 8 118.21010 0.00003
29 Bend 3 4 5 120.88953 0.00003
30 Bend 3 4 6 118.21159 -0.00004
31 Bend 3 19 20 117.03176 -0.00001
32 Bend 3 19 21 117.08135 0.00003
33 Bend 4 3 19 119.37384 0.00002
34 Bend 4 6 7 124.03347 -0.00003
35 Bend 4 6 16 115.35627 0.00005
36 Bend 5 4 6 120.89814 0.00001
37 Bend 6 7 8 114.11670 -0.00002
38 Bend 6 7 9 122.93511 0.00008
39 Bend 6 16 17 116.66776 -0.00001
40 Bend 6 16 18 117.32064 -0.00004
41 Bend 7 6 16 120.61026 -0.00002
42 Bend 7 8 13 120.64029 -0.00003
43 Bend 7 9 10 110.31036 -0.00001
44 Bend 7 9 11 111.13505 0.00002
45 Bend 7 9 12 111.09398 -0.00000
46 Bend 8 7 9 122.84490 -0.00006
47 Bend 8 13 14 116.76623 -0.00006
48 Bend 8 13 15 117.20957 -0.00001
49 Bend 10 9 11 107.48108 -0.00002
50 Bend 10 9 12 107.43731 -0.00001
51 Bend 11 9 12 109.24458 0.00001
52 Bend 14 13 15 126.00375 0.00007
53 Bend 17 16 18 125.99524 0.00005
54 Bend 20 19 21 125.88687 -0.00002
55 Torsion 1 2 3 4 178.16318 -0.00001
56 Torsion 1 2 3 19 -1.19934 0.00001
57 Torsion 1 2 8 7 -178.79522 0.00000
58 Torsion 1 2 8 13 1.65767 -0.00001
59 Torsion 2 3 4 5 -178.08738 0.00004
60 Torsion 2 3 4 6 1.60266 -0.00000
61 Torsion 2 3 19 20 0.48157 -0.00002
62 Torsion 2 3 19 21 -179.47596 -0.00003
63 Torsion 2 8 7 6 -0.33780 0.00002
64 Torsion 2 8 7 9 176.06329 0.00001
65 Torsion 2 8 13 14 -39.26446 -0.00001
66 Torsion 2 8 13 15 139.19040 0.00002
67 Torsion 3 2 8 7 1.22439 0.00002
68 Torsion 3 2 8 13 -178.32271 0.00000
69 Torsion 3 4 6 7 -0.68717 0.00004
70 Torsion 3 4 6 16 179.29882 0.00007
71 Torsion 4 3 2 8 -1.85644 -0.00003
72 Torsion 4 3 19 20 -178.89372 -0.00000
73 Torsion 4 3 19 21 1.14875 -0.00002
74 Torsion 4 6 7 8 0.06178 -0.00005
75 Torsion 4 6 7 9 -176.33564 -0.00004
76 Torsion 4 6 16 17 39.94355 -0.00003
77 Torsion 4 6 16 18 -138.67442 -0.00002
78 Torsion 5 4 3 19 1.27449 0.00002
79 Torsion 5 4 6 7 179.00284 0.00000
80 Torsion 5 4 6 16 -1.01117 0.00003
81 Torsion 6 4 3 19 -179.03546 -0.00002
82 Torsion 6 7 8 13 179.18632 0.00003
83 Torsion 6 7 9 10 -92.12308 -0.00001
84 Torsion 6 7 9 11 26.98651 -0.00001
85 Torsion 6 7 9 12 148.84814 0.00002
86 Torsion 7 6 16 17 -140.06994 0.00000
87 Torsion 7 6 16 18 41.31209 0.00001
88 Torsion 7 8 13 14 141.17167 -0.00002
89 Torsion 7 8 13 15 -40.37347 0.00001
90 Torsion 8 2 3 19 178.78104 -0.00001
91 Torsion 8 7 6 16 -179.92351 -0.00008
92 Torsion 8 7 9 10 91.79117 0.00001
93 Torsion 8 7 9 11 -149.09925 -0.00000
94 Torsion 8 7 9 12 -27.23761 0.00003
95 Torsion 9 7 6 16 3.67907 -0.00007
96 Torsion 9 7 8 13 -4.41259 0.00003
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Sun Oct 29 15:25:09 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe0-C7H5N3O6-74010.movecs
number of processors used: 6
processor grid : 6 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 = PBE0 (White and Bird) parameterization
- HFX relaxed
- HFX restricted orbitals : 1 2 3 4 5 6 7 8 9 10
- HFX restricted orbitals : 11 12 13 14 15 16 17 18 19 20
- HFX restricted orbitals : 21 22 23 24 25 26 27 28 29 30
- HFX restricted orbitals : 31 32 33 34 35 36 37 38 39 40
- HFX restricted orbitals : 41 42
- HFX free-space coulomb solver
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
elements involved in the cluster:
1: 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
2: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
3: 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: 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
total charge: 0.000
atomic composition:
H : 5 C : 7 N : 3 O : 6
number of electrons: spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
number of orbitals : spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 47143 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 19288 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 Sun Oct 29 15:25:18 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1681609951E+03 -0.28536E-05 0.18434E-03
20 -0.1681610019E+03 -0.11563E-06 0.33210E-06
30 -0.1681610020E+03 -0.89799E-07 0.58323E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sun Oct 29 17:39:49 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1681610020E+03 ( -0.80077E+01/ion)
total orbital energy: -0.5473389324E+02 ( -0.13032E+01/electron)
hartree energy : 0.7099601434E+03 ( 0.16904E+02/electron)
exc-corr energy : -0.3275519293E+02 ( -0.77989E+00/electron)
HF exchange energy : -0.9727248900E+01 ( -0.23160E+00/electron)
ion-ion energy : 0.5770307610E+03 ( 0.27478E+02/ion)
kinetic (planewave) : 0.1179375355E+03 ( 0.28080E+01/electron)
V_local (planewave) : -0.1525055212E+04 ( -0.36311E+02/electron)
V_nl (planewave) : -0.5551787644E+01 ( -0.13219E+00/electron)
V_Coul (planewave) : 0.1419920287E+04 ( 0.33808E+02/electron)
V_xc. (planewave) : -0.4253021771E+02 ( -0.10126E+01/electron)
K.S. HFX energy : -0.1945449780E+02 ( -0.46320E+00/electron)
Virial Coefficient : -0.1299136278E+01
orbital energies:
-0.3299169E+00 ( -8.978eV)
-0.3347964E+00 ( -9.110eV)
-0.3470666E+00 ( -9.444eV)
-0.3558791E+00 ( -9.684eV)
-0.3577861E+00 ( -9.736eV)
-0.3613378E+00 ( -9.833eV)
-0.3647605E+00 ( -9.926eV)
-0.3659657E+00 ( -9.959eV)
-0.3698182E+00 ( -10.063eV)
-0.3739130E+00 ( -10.175eV)
-0.3761077E+00 ( -10.234eV)
-0.4486331E+00 ( -12.208eV)
-0.4495297E+00 ( -12.232eV)
-0.4611562E+00 ( -12.549eV)
-0.4819349E+00 ( -13.114eV)
-0.4961969E+00 ( -13.502eV)
-0.5424121E+00 ( -14.760eV)
-0.5517712E+00 ( -15.015eV)
-0.5675703E+00 ( -15.444eV)
-0.5707399E+00 ( -15.531eV)
-0.5823800E+00 ( -15.847eV)
-0.5862439E+00 ( -15.953eV)
-0.5927541E+00 ( -16.130eV)
-0.6007552E+00 ( -16.348eV)
-0.6066525E+00 ( -16.508eV)
-0.6215051E+00 ( -16.912eV)
-0.6276378E+00 ( -17.079eV)
-0.6524820E+00 ( -17.755eV)
-0.6564483E+00 ( -17.863eV)
-0.7351796E+00 ( -20.005eV)
-0.7784055E+00 ( -21.182eV)
-0.7918312E+00 ( -21.547eV)
-0.8259437E+00 ( -22.475eV)
-0.9070609E+00 ( -24.683eV)
-0.9120099E+00 ( -24.817eV)
-0.9972167E+00 ( -27.136eV)
-0.1138875E+01 ( -30.991eV)
-0.1142345E+01 ( -31.085eV)
-0.1142467E+01 ( -31.088eV)
-0.1318070E+01 ( -35.867eV)
-0.1321604E+01 ( -35.963eV)
-0.1321787E+01 ( -35.968eV)
Total PSPW energy : -0.1681610020E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.0106, 0.0062, -0.0166 )
spin down ( 0.0106, 0.0062, -0.0166 )
total ( 0.0106, 0.0062, -0.0166 )
ionic ( 0.0145, 0.0065, -0.0229 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.3207, 0.0242, -0.5307 ) au
|mu| = 0.6205 au, 1.5771 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe0-C7H5N3O6-74010.movecs
== Timing ==
cputime in seconds
prologue : 0.793271E+01
main loop : 0.807179E+04
epilogue : 0.161546E+01
total : 0.808133E+04
cputime/step: 0.164730E+03 ( 49 evalulations, 21 linesearches)
Time spent doing total step percent
total time : 0.808134E+04 0.164925E+03 100.0 %
i/o time : 0.218319E+01 0.445549E-01 0.0 %
FFTs : 0.738226E+04 0.150658E+03 91.3 %
dot products : 0.772237E+01 0.157599E+00 0.1 %
geodesic : 0.140218E+02 0.286159E+00 0.2 %
fmf_dgemm : 0.112189E+02 0.228958E+00 0.1 %
m_diagonalize : 0.136390E-01 0.278346E-03 0.0 %
exchange correlation : 0.697959E+01 0.142441E+00 0.1 %
local pseudopotentials : 0.739710E+00 0.150961E-01 0.0 %
non-local pseudopotentials : 0.179307E+02 0.365932E+00 0.2 %
structure factors : 0.255906E+00 0.522257E-02 0.0 %
phase factors : 0.751009E-04 0.153267E-05 0.0 %
masking and packing : 0.608868E+01 0.124259E+00 0.1 %
queue fft : 0.347690E+02 0.709572E+00 0.4 %
queue fft (serial) : 0.136925E+02 0.279438E+00 0.2 %
queue fft (message passing): 0.203652E+02 0.415617E+00 0.3 %
HFX potential : 0.797757E+04 0.162808E+03 98.7 %
non-local psp FFM : 0.529602E+01 0.108082E+00 0.1 %
non-local psp FMF : 0.122691E+02 0.250389E+00 0.2 %
non-local psp FFM A : 0.264948E+00 0.540710E-02 0.0 %
non-local psp FFM B : 0.400628E+01 0.817608E-01 0.0 %
== HFX Counters ==
HFX Evalulations = 49
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sun Oct 29 17:39:50 2017 <<<
Line search:
step= 1.00 grad=-1.7D-06 hess= 4.9D-07 energy= -168.161002 mode=downhill
new step= 1.76 predicted energy= -168.161002
--------
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 H 1.0000 1.06724758 -0.02730431 2.29400220
2 C 6.0000 0.55970402 -0.01625449 1.35909877
3 C 6.0000 -0.80432425 0.02618354 1.30171687
4 C 6.0000 -1.46428158 0.07753726 0.10695139
5 H 1.0000 -2.52571347 0.13962392 0.07169105
6 C 6.0000 -0.72275786 0.05198931 -1.04338557
7 C 6.0000 0.66300300 -0.00764091 -1.07295742
8 C 6.0000 1.25587375 -0.04392083 0.18116316
9 C 6.0000 1.44573217 0.04716580 -2.33339969
10 H 1.0000 1.62909890 -0.94554642 -2.70194095
11 H 1.0000 0.91393879 0.58015634 -3.09407990
12 H 1.0000 2.39671372 0.51233798 -2.17576446
13 N 7.0000 2.71290644 -0.12752992 0.31690222
14 O 8.0000 3.21364324 0.51731904 1.20344518
15 O 8.0000 3.29662818 -0.85541635 -0.44672872
16 N 7.0000 -1.49537640 0.09053444 -2.28875036
17 O 8.0000 -2.45173710 0.82352939 -2.30959030
18 O 8.0000 -1.13437200 -0.62874416 -3.18644549
19 N 7.0000 -1.57322190 0.02978242 2.54653996
20 O 8.0000 -0.94804207 0.00396882 3.57673695
21 O 8.0000 -2.77431975 0.05694483 2.44917886
Atomic Mass
-----------
H 1.007825
C 12.000000
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1113.8093133075
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.3846384485 0.6802007078 -0.5581347921
****************************************************
* *
* 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 Sun Oct 29 17:39:50 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe0-C7H5N3O6-74010.movecs
number of processors used: 6
processor grid : 6 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 = PBE0 (White and Bird) parameterization
- HFX relaxed
- HFX restricted orbitals : 1 2 3 4 5 6 7 8 9 10
- HFX restricted orbitals : 11 12 13 14 15 16 17 18 19 20
- HFX restricted orbitals : 21 22 23 24 25 26 27 28 29 30
- HFX restricted orbitals : 31 32 33 34 35 36 37 38 39 40
- HFX restricted orbitals : 41 42
- HFX free-space coulomb solver
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
elements involved in the cluster:
1: 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
2: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
3: 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: 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
total charge: 0.000
atomic composition:
H : 5 C : 7 N : 3 O : 6
number of electrons: spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
number of orbitals : spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 47143 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 19288 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 Sun Oct 29 17:39:59 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1681609978E+03 -0.16478E-05 0.10647E-03
20 -0.1681610021E+03 -0.87157E-07 0.23653E-06
30 -0.1681610022E+03 -0.69577E-07 0.56121E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sun Oct 29 19:54:29 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1681610022E+03 ( -0.80077E+01/ion)
total orbital energy: -0.5473387094E+02 ( -0.13032E+01/electron)
hartree energy : 0.7099532357E+03 ( 0.16904E+02/electron)
exc-corr energy : -0.3275517969E+02 ( -0.77989E+00/electron)
HF exchange energy : -0.9727249396E+01 ( -0.23160E+00/electron)
ion-ion energy : 0.5770238380E+03 ( 0.27477E+02/ion)
kinetic (planewave) : 0.1179374418E+03 ( 0.28080E+01/electron)
V_local (planewave) : -0.1525041303E+04 ( -0.36311E+02/electron)
V_nl (planewave) : -0.5551785230E+01 ( -0.13219E+00/electron)
V_Coul (planewave) : 0.1419906471E+04 ( 0.33807E+02/electron)
V_xc. (planewave) : -0.4253019679E+02 ( -0.10126E+01/electron)
K.S. HFX energy : -0.1945449879E+02 ( -0.46320E+00/electron)
Virial Coefficient : -0.1299136319E+01
orbital energies:
-0.3299171E+00 ( -8.978eV)
-0.3348047E+00 ( -9.111eV)
-0.3470803E+00 ( -9.445eV)
-0.3558758E+00 ( -9.684eV)
-0.3577938E+00 ( -9.736eV)
-0.3613257E+00 ( -9.832eV)
-0.3647707E+00 ( -9.926eV)
-0.3659699E+00 ( -9.959eV)
-0.3698133E+00 ( -10.063eV)
-0.3739103E+00 ( -10.175eV)
-0.3761062E+00 ( -10.234eV)
-0.4486583E+00 ( -12.209eV)
-0.4495545E+00 ( -12.233eV)
-0.4611345E+00 ( -12.548eV)
-0.4819487E+00 ( -13.115eV)
-0.4962320E+00 ( -13.503eV)
-0.5424209E+00 ( -14.760eV)
-0.5517690E+00 ( -15.015eV)
-0.5675763E+00 ( -15.445eV)
-0.5707354E+00 ( -15.531eV)
-0.5823725E+00 ( -15.847eV)
-0.5862364E+00 ( -15.952eV)
-0.5927509E+00 ( -16.130eV)
-0.6007521E+00 ( -16.347eV)
-0.6066399E+00 ( -16.508eV)
-0.6214994E+00 ( -16.912eV)
-0.6276442E+00 ( -17.079eV)
-0.6524739E+00 ( -17.755eV)
-0.6564504E+00 ( -17.863eV)
-0.7352010E+00 ( -20.006eV)
-0.7783918E+00 ( -21.181eV)
-0.7918042E+00 ( -21.546eV)
-0.8259304E+00 ( -22.475eV)
-0.9070437E+00 ( -24.682eV)
-0.9119908E+00 ( -24.817eV)
-0.9972229E+00 ( -27.136eV)
-0.1138889E+01 ( -30.991eV)
-0.1142334E+01 ( -31.085eV)
-0.1142462E+01 ( -31.088eV)
-0.1318069E+01 ( -35.867eV)
-0.1321592E+01 ( -35.963eV)
-0.1321787E+01 ( -35.968eV)
Total PSPW energy : -0.1681610022E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.0107, 0.0058, -0.0165 )
spin down ( 0.0107, 0.0058, -0.0165 )
total ( 0.0107, 0.0058, -0.0165 )
ionic ( 0.0145, 0.0061, -0.0229 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.3208, 0.0254, -0.5307 ) au
|mu| = 0.6207 au, 1.5775 Debye
Translation force removed: ( -0.00003 -0.00000 0.00001)
============= Ion Gradients =================
Ion Forces:
1 H ( 0.000010 -0.000009 -0.000007 )
2 C ( -0.000041 -0.000097 -0.000014 )
3 C ( -0.000097 0.000014 0.000197 )
4 C ( 0.000031 0.000060 0.000063 )
5 H ( -0.000009 0.000011 0.000007 )
6 C ( -0.000144 0.000100 -0.000174 )
7 C ( 0.000134 -0.000005 -0.000116 )
8 C ( 0.000224 -0.000012 0.000071 )
9 C ( -0.000117 0.000035 0.000227 )
10 H ( 0.000005 0.000068 -0.000022 )
11 H ( 0.000050 0.000035 0.000014 )
12 H ( -0.000010 0.000040 -0.000038 )
13 N ( -0.000180 -0.000079 0.000117 )
14 O ( 0.000014 -0.000028 -0.000150 )
15 O ( 0.000038 0.000044 -0.000137 )
16 N ( 0.000040 -0.000092 0.000152 )
17 O ( 0.000067 0.000050 -0.000011 )
18 O ( -0.000005 0.000045 -0.000108 )
19 N ( 0.000001 -0.000095 -0.000046 )
20 O ( -0.000012 0.000036 -0.000037 )
21 O ( 0.000022 -0.000002 0.000063 )
C.O.M. ( -0.000000 -0.000000 0.000000 )
===============================================
|F| = 0.682198E-03
|F|/nion = 0.324856E-04
max|Fatom|= 0.258114E-03 ( 0.013eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe0-C7H5N3O6-74010.movecs
== Timing ==
cputime in seconds
prologue : 0.790515E+01
main loop : 0.807258E+04
epilogue : 0.164434E+01
total : 0.808213E+04
cputime/step: 0.164746E+03 ( 49 evalulations, 21 linesearches)
Time spent doing total step percent
total time : 0.808213E+04 0.164941E+03 100.0 %
i/o time : 0.214161E+01 0.437063E-01 0.0 %
FFTs : 0.737687E+04 0.150548E+03 91.3 %
dot products : 0.800967E+01 0.163463E+00 0.1 %
geodesic : 0.140708E+02 0.287159E+00 0.2 %
fmf_dgemm : 0.114718E+02 0.234118E+00 0.1 %
m_diagonalize : 0.134587E-01 0.274668E-03 0.0 %
exchange correlation : 0.697762E+01 0.142400E+00 0.1 %
local pseudopotentials : 0.136871E+01 0.279329E-01 0.0 %
non-local pseudopotentials : 0.185969E+02 0.379528E+00 0.2 %
structure factors : 0.275744E+00 0.562743E-02 0.0 %
phase factors : 0.612736E-04 0.125048E-05 0.0 %
masking and packing : 0.614090E+01 0.125324E+00 0.1 %
queue fft : 0.351727E+02 0.717811E+00 0.4 %
queue fft (serial) : 0.145560E+02 0.297061E+00 0.2 %
queue fft (message passing): 0.199067E+02 0.406259E+00 0.2 %
HFX potential : 0.797628E+04 0.162781E+03 98.7 %
non-local psp FFM : 0.529900E+01 0.108143E+00 0.1 %
non-local psp FMF : 0.122733E+02 0.250475E+00 0.2 %
non-local psp FFM A : 0.256056E+00 0.522563E-02 0.0 %
non-local psp FFM B : 0.394571E+01 0.805247E-01 0.0 %
== HFX Counters ==
HFX Evalulations = 49
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sun Oct 29 19:54:33 2017 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 9 -168.16100220 -1.5D-06 0.00018 0.00005 0.00218 0.00681 210929.2
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 1.06385 0.00000
2 Stretch 2 3 1.36589 -0.00010
3 Stretch 2 8 1.36856 -0.00010
4 Stretch 3 4 1.36589 -0.00007
5 Stretch 3 19 1.46315 0.00003
6 Stretch 4 5 1.06383 -0.00001
7 Stretch 4 6 1.36886 -0.00012
8 Stretch 6 7 1.38736 -0.00003
9 Stretch 6 16 1.46607 0.00007
10 Stretch 7 8 1.38767 0.00006
11 Stretch 7 9 1.48472 0.00018
12 Stretch 8 13 1.46573 0.00015
13 Stretch 9 10 1.07467 0.00003
14 Stretch 9 11 1.07029 0.00003
15 Stretch 9 12 1.07033 0.00000
16 Stretch 13 14 1.20521 0.00011
17 Stretch 13 15 1.20569 -0.00007
18 Stretch 16 17 1.20513 0.00005
19 Stretch 16 18 1.20563 -0.00008
20 Stretch 19 20 1.20533 0.00005
21 Stretch 19 21 1.20534 0.00002
22 Bend 1 2 3 120.90884 -0.00000
23 Bend 1 2 8 120.89687 0.00000
24 Bend 2 3 4 121.36089 0.00006
25 Bend 2 3 19 119.28315 -0.00002
26 Bend 2 8 7 124.05691 -0.00002
27 Bend 2 8 13 115.28458 -0.00015
28 Bend 3 2 8 118.19429 -0.00000
29 Bend 3 4 5 120.88179 -0.00000
30 Bend 3 4 6 118.20569 0.00000
31 Bend 3 19 20 117.03551 0.00002
32 Bend 3 19 21 117.06441 -0.00004
33 Bend 4 3 19 119.35326 -0.00003
34 Bend 4 6 7 124.04188 0.00003
35 Bend 4 6 16 115.33308 -0.00008
36 Bend 5 4 6 120.91208 0.00000
37 Bend 6 7 8 114.11752 -0.00007
38 Bend 6 7 9 122.89442 -0.00000
39 Bend 6 16 17 116.67275 0.00001
40 Bend 6 16 18 117.32316 -0.00004
41 Bend 7 6 16 120.62500 0.00005
42 Bend 7 8 13 120.65678 0.00017
43 Bend 7 9 10 110.30301 -0.00002
44 Bend 7 9 11 111.08813 -0.00002
45 Bend 7 9 12 111.06456 -0.00002
46 Bend 8 7 9 122.88598 0.00007
47 Bend 8 13 14 116.78309 -0.00004
48 Bend 8 13 15 117.19697 0.00002
49 Bend 10 9 11 107.52101 0.00001
50 Bend 10 9 12 107.47970 0.00001
51 Bend 11 9 12 109.25124 0.00003
52 Bend 14 13 15 125.99827 0.00002
53 Bend 17 16 18 125.98792 0.00003
54 Bend 20 19 21 125.90003 0.00002
55 Torsion 1 2 3 4 178.18903 -0.00000
56 Torsion 1 2 3 19 -1.20950 -0.00000
57 Torsion 1 2 8 7 -178.79463 -0.00001
58 Torsion 1 2 8 13 1.68248 -0.00001
59 Torsion 2 3 4 5 -178.16174 0.00001
60 Torsion 2 3 4 6 1.59871 0.00001
61 Torsion 2 3 19 20 0.51266 -0.00004
62 Torsion 2 3 19 21 -179.41573 0.00001
63 Torsion 2 8 7 6 -0.38351 0.00001
64 Torsion 2 8 7 9 176.03706 0.00002
65 Torsion 2 8 13 14 -39.25210 0.00005
66 Torsion 2 8 13 15 139.15738 -0.00007
67 Torsion 3 2 8 7 1.19311 0.00001
68 Torsion 3 2 8 13 -178.32978 0.00001
69 Torsion 3 4 6 7 -0.76938 0.00001
70 Torsion 3 4 6 16 179.15393 0.00001
71 Torsion 4 3 2 8 -1.79871 -0.00002
72 Torsion 4 3 19 20 -178.89809 -0.00004
73 Torsion 4 3 19 21 1.17352 0.00001
74 Torsion 4 6 7 8 0.16571 -0.00002
75 Torsion 4 6 7 9 -176.25452 -0.00003
76 Torsion 4 6 16 17 39.99131 -0.00003
77 Torsion 4 6 16 18 -138.63484 0.00002
78 Torsion 5 4 3 19 1.23638 0.00001
79 Torsion 5 4 6 7 178.99099 0.00001
80 Torsion 5 4 6 16 -1.08570 0.00001
81 Torsion 6 4 3 19 -179.00317 0.00001
82 Torsion 6 7 8 13 179.11500 0.00000
83 Torsion 6 7 9 10 -92.11018 0.00000
84 Torsion 6 7 9 11 27.01451 -0.00000
85 Torsion 6 7 9 12 148.83169 0.00001
86 Torsion 7 6 16 17 -140.08254 -0.00003
87 Torsion 7 6 16 18 41.29131 0.00002
88 Torsion 7 8 13 14 141.20739 0.00005
89 Torsion 7 8 13 15 -40.38312 -0.00006
90 Torsion 8 2 3 19 178.80276 -0.00002
91 Torsion 8 7 6 16 -179.75374 -0.00002
92 Torsion 8 7 9 10 91.78106 0.00000
93 Torsion 8 7 9 11 -149.09425 -0.00001
94 Torsion 8 7 9 12 -27.27707 0.00001
95 Torsion 9 7 6 16 3.82603 -0.00003
96 Torsion 9 7 8 13 -4.46443 0.00001
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Sun Oct 29 19:54:33 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe0-C7H5N3O6-74010.movecs
number of processors used: 6
processor grid : 6 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 = PBE0 (White and Bird) parameterization
- HFX relaxed
- HFX restricted orbitals : 1 2 3 4 5 6 7 8 9 10
- HFX restricted orbitals : 11 12 13 14 15 16 17 18 19 20
- HFX restricted orbitals : 21 22 23 24 25 26 27 28 29 30
- HFX restricted orbitals : 31 32 33 34 35 36 37 38 39 40
- HFX restricted orbitals : 41 42
- HFX free-space coulomb solver
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
elements involved in the cluster:
1: 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
2: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
3: 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: 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
total charge: 0.000
atomic composition:
H : 5 C : 7 N : 3 O : 6
number of electrons: spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
number of orbitals : spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 47143 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 19288 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 Sun Oct 29 19:54:41 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1681609906E+03 -0.47928E-05 0.28904E-03
20 -0.1681610021E+03 -0.18781E-06 0.66708E-06
30 -0.1681610025E+03 -0.83272E-07 0.60743E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sun Oct 29 22:20:11 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1681610025E+03 ( -0.80077E+01/ion)
total orbital energy: -0.5473438789E+02 ( -0.13032E+01/electron)
hartree energy : 0.7099506608E+03 ( 0.16904E+02/electron)
exc-corr energy : -0.3275524497E+02 ( -0.77989E+00/electron)
HF exchange energy : -0.9727276728E+01 ( -0.23160E+00/electron)
ion-ion energy : 0.5770217340E+03 ( 0.27477E+02/ion)
kinetic (planewave) : 0.1179378449E+03 ( 0.28080E+01/electron)
V_local (planewave) : -0.1525036774E+04 ( -0.36310E+02/electron)
V_nl (planewave) : -0.5551946607E+01 ( -0.13219E+00/electron)
V_Coul (planewave) : 0.1419901322E+04 ( 0.33807E+02/electron)
V_xc. (planewave) : -0.4253028046E+02 ( -0.10126E+01/electron)
K.S. HFX energy : -0.1945455346E+02 ( -0.46320E+00/electron)
Virial Coefficient : -0.1299139216E+01
orbital energies:
-0.3299152E+00 ( -8.978eV)
-0.3348122E+00 ( -9.111eV)
-0.3470858E+00 ( -9.445eV)
-0.3558721E+00 ( -9.684eV)
-0.3578051E+00 ( -9.736eV)
-0.3613351E+00 ( -9.833eV)
-0.3647801E+00 ( -9.926eV)
-0.3659582E+00 ( -9.958eV)
-0.3698051E+00 ( -10.063eV)
-0.3739212E+00 ( -10.175eV)
-0.3761063E+00 ( -10.234eV)
-0.4486508E+00 ( -12.209eV)
-0.4495680E+00 ( -12.233eV)
-0.4611215E+00 ( -12.548eV)
-0.4819617E+00 ( -13.115eV)
-0.4962661E+00 ( -13.504eV)
-0.5424207E+00 ( -14.760eV)
-0.5517812E+00 ( -15.015eV)
-0.5675813E+00 ( -15.445eV)
-0.5707463E+00 ( -15.531eV)
-0.5823661E+00 ( -15.847eV)
-0.5862639E+00 ( -15.953eV)
-0.5927612E+00 ( -16.130eV)
-0.6007714E+00 ( -16.348eV)
-0.6066395E+00 ( -16.508eV)
-0.6214996E+00 ( -16.912eV)
-0.6276432E+00 ( -17.079eV)
-0.6524670E+00 ( -17.755eV)
-0.6564635E+00 ( -17.863eV)
-0.7352015E+00 ( -20.006eV)
-0.7784250E+00 ( -21.182eV)
-0.7918226E+00 ( -21.547eV)
-0.8259301E+00 ( -22.475eV)
-0.9070531E+00 ( -24.682eV)
-0.9120086E+00 ( -24.817eV)
-0.9972308E+00 ( -27.136eV)
-0.1138900E+01 ( -30.991eV)
-0.1142324E+01 ( -31.084eV)
-0.1142436E+01 ( -31.088eV)
-0.1318102E+01 ( -35.868eV)
-0.1321604E+01 ( -35.963eV)
-0.1321788E+01 ( -35.968eV)
Total PSPW energy : -0.1681610025E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.0107, 0.0053, -0.0169 )
spin down ( 0.0107, 0.0053, -0.0169 )
total ( 0.0107, 0.0053, -0.0169 )
ionic ( 0.0145, 0.0056, -0.0232 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.3205, 0.0260, -0.5285 ) au
|mu| = 0.6186 au, 1.5723 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe0-C7H5N3O6-74010.movecs
== Timing ==
cputime in seconds
prologue : 0.789306E+01
main loop : 0.873093E+04
epilogue : 0.160908E+01
total : 0.874044E+04
cputime/step: 0.164735E+03 ( 53 evalulations, 23 linesearches)
Time spent doing total step percent
total time : 0.874044E+04 0.164914E+03 100.0 %
i/o time : 0.212116E+01 0.400218E-01 0.0 %
FFTs : 0.798472E+04 0.150655E+03 91.4 %
dot products : 0.881350E+01 0.166292E+00 0.1 %
geodesic : 0.154152E+02 0.290853E+00 0.2 %
fmf_dgemm : 0.121762E+02 0.229740E+00 0.1 %
m_diagonalize : 0.148277E-01 0.279768E-03 0.0 %
exchange correlation : 0.756206E+01 0.142680E+00 0.1 %
local pseudopotentials : 0.577558E+00 0.108973E-01 0.0 %
non-local pseudopotentials : 0.192923E+02 0.364005E+00 0.2 %
structure factors : 0.270180E+00 0.509774E-02 0.0 %
phase factors : 0.629425E-04 0.118759E-05 0.0 %
masking and packing : 0.623566E+01 0.117654E+00 0.1 %
queue fft : 0.379804E+02 0.716612E+00 0.4 %
queue fft (serial) : 0.153583E+02 0.289779E+00 0.2 %
queue fft (message passing): 0.218392E+02 0.412060E+00 0.2 %
HFX potential : 0.862850E+04 0.162802E+03 98.7 %
non-local psp FFM : 0.576751E+01 0.108821E+00 0.1 %
non-local psp FMF : 0.131224E+02 0.247593E+00 0.2 %
non-local psp FFM A : 0.277326E+00 0.523256E-02 0.0 %
non-local psp FFM B : 0.408919E+01 0.771545E-01 0.0 %
== HFX Counters ==
HFX Evalulations = 53
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sun Oct 29 22:20:13 2017 <<<
Line search:
step= 1.00 grad=-1.6D-06 hess= 1.4D-06 energy= -168.161002 mode=downhill
new step= 0.60 predicted energy= -168.161003
--------
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 H 1.0000 1.06705965 -0.02799944 2.29424447
2 C 6.0000 0.55961760 -0.01674528 1.35930317
3 C 6.0000 -0.80441612 0.02628700 1.30184318
4 C 6.0000 -1.46425770 0.07775127 0.10697413
5 H 1.0000 -2.52565705 0.13987168 0.07166910
6 C 6.0000 -0.72271181 0.05187084 -1.04335043
7 C 6.0000 0.66303865 -0.00757481 -1.07273431
8 C 6.0000 1.25584107 -0.04426609 0.18134743
9 C 6.0000 1.44580171 0.04790737 -2.33310222
10 H 1.0000 1.62935468 -0.94450641 -2.70213349
11 H 1.0000 0.91389274 0.58128328 -3.09337750
12 H 1.0000 2.39657457 0.51331571 -2.17519162
13 N 7.0000 2.71286652 -0.12814130 0.31652832
14 O 8.0000 3.21421209 0.51672799 1.20265780
15 O 8.0000 3.29615427 -0.85572768 -0.44776707
16 N 7.0000 -1.49523720 0.08945291 -2.28883951
17 O 8.0000 -2.45159429 0.82241285 -2.31017876
18 O 8.0000 -1.13403795 -0.62990226 -3.18641879
19 N 7.0000 -1.57341819 0.03025704 2.54665120
20 O 8.0000 -0.94823251 0.00418346 3.57681259
21 O 8.0000 -2.77450732 0.05825758 2.44944612
Atomic Mass
-----------
H 1.007825
C 12.000000
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1113.8059955721
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.3857632276 0.6461778133 -0.5788386870
****************************************************
* *
* 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 Sun Oct 29 22:20:13 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe0-C7H5N3O6-74010.movecs
number of processors used: 6
processor grid : 6 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 = PBE0 (White and Bird) parameterization
- HFX relaxed
- HFX restricted orbitals : 1 2 3 4 5 6 7 8 9 10
- HFX restricted orbitals : 11 12 13 14 15 16 17 18 19 20
- HFX restricted orbitals : 21 22 23 24 25 26 27 28 29 30
- HFX restricted orbitals : 31 32 33 34 35 36 37 38 39 40
- HFX restricted orbitals : 41 42
- HFX free-space coulomb solver
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
elements involved in the cluster:
1: 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
2: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
3: 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: 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
total charge: 0.000
atomic composition:
H : 5 C : 7 N : 3 O : 6
number of electrons: spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
number of orbitals : spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 47143 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 19288 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 Sun Oct 29 22:20:21 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1681610011E+03 -0.78830E-06 0.46229E-04
20 -0.1681610027E+03 -0.85140E-07 0.67627E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Mon Oct 30 00:01:56 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1681610027E+03 ( -0.80077E+01/ion)
total orbital energy: -0.5473418720E+02 ( -0.13032E+01/electron)
hartree energy : 0.7099516726E+03 ( 0.16904E+02/electron)
exc-corr energy : -0.3275521327E+02 ( -0.77989E+00/electron)
HF exchange energy : -0.9727264642E+01 ( -0.23160E+00/electron)
ion-ion energy : 0.5770225660E+03 ( 0.27477E+02/ion)
kinetic (planewave) : 0.1179376677E+03 ( 0.28080E+01/electron)
V_local (planewave) : -0.1525038540E+04 ( -0.36310E+02/electron)
V_nl (planewave) : -0.5551890609E+01 ( -0.13219E+00/electron)
V_Coul (planewave) : 0.1419903345E+04 ( 0.33807E+02/electron)
V_xc. (planewave) : -0.4253023984E+02 ( -0.10126E+01/electron)
K.S. HFX energy : -0.1945452928E+02 ( -0.46320E+00/electron)
Virial Coefficient : -0.1299138169E+01
orbital energies:
-0.3299129E+00 ( -8.977eV)
-0.3348133E+00 ( -9.111eV)
-0.3470746E+00 ( -9.444eV)
-0.3558791E+00 ( -9.684eV)
-0.3578110E+00 ( -9.737eV)
-0.3613202E+00 ( -9.832eV)
-0.3647707E+00 ( -9.926eV)
-0.3659648E+00 ( -9.958eV)
-0.3698124E+00 ( -10.063eV)
-0.3739174E+00 ( -10.175eV)
-0.3761014E+00 ( -10.234eV)
-0.4486651E+00 ( -12.209eV)
-0.4495655E+00 ( -12.233eV)
-0.4611342E+00 ( -12.548eV)
-0.4819506E+00 ( -13.115eV)
-0.4962620E+00 ( -13.504eV)
-0.5424198E+00 ( -14.760eV)
-0.5517765E+00 ( -15.015eV)
-0.5675727E+00 ( -15.445eV)
-0.5707458E+00 ( -15.531eV)
-0.5823734E+00 ( -15.847eV)
-0.5862471E+00 ( -15.953eV)
-0.5927556E+00 ( -16.130eV)
-0.6007544E+00 ( -16.347eV)
-0.6066407E+00 ( -16.508eV)
-0.6215026E+00 ( -16.912eV)
-0.6276380E+00 ( -17.079eV)
-0.6524689E+00 ( -17.755eV)
-0.6564612E+00 ( -17.863eV)
-0.7352073E+00 ( -20.006eV)
-0.7784067E+00 ( -21.182eV)
-0.7918136E+00 ( -21.547eV)
-0.8259369E+00 ( -22.475eV)
-0.9070491E+00 ( -24.682eV)
-0.9119992E+00 ( -24.817eV)
-0.9972257E+00 ( -27.136eV)
-0.1138885E+01 ( -30.991eV)
-0.1142333E+01 ( -31.085eV)
-0.1142451E+01 ( -31.088eV)
-0.1318079E+01 ( -35.867eV)
-0.1321603E+01 ( -35.963eV)
-0.1321793E+01 ( -35.968eV)
Total PSPW energy : -0.1681610027E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.0107, 0.0055, -0.0167 )
spin down ( 0.0107, 0.0055, -0.0167 )
total ( 0.0107, 0.0055, -0.0167 )
ionic ( 0.0145, 0.0058, -0.0231 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.3211, 0.0253, -0.5304 ) au
|mu| = 0.6206 au, 1.5773 Debye
Translation force removed: ( -0.00005 0.00001 0.00003)
============= Ion Gradients =================
Ion Forces:
1 H ( 0.000049 -0.000043 -0.000004 )
2 C ( -0.000025 -0.000112 -0.000021 )
3 C ( -0.000095 0.000015 0.000137 )
4 C ( 0.000011 0.000048 0.000043 )
5 H ( -0.000021 0.000010 -0.000016 )
6 C ( -0.000117 0.000064 -0.000176 )
7 C ( 0.000094 -0.000037 -0.000110 )
8 C ( 0.000206 -0.000038 0.000089 )
9 C ( -0.000156 0.000027 0.000241 )
10 H ( 0.000035 0.000067 -0.000058 )
11 H ( 0.000038 0.000038 -0.000039 )
12 H ( 0.000042 0.000041 -0.000054 )
13 N ( -0.000149 -0.000016 -0.000011 )
14 O ( 0.000056 -0.000040 -0.000039 )
15 O ( -0.000030 0.000022 -0.000100 )
16 N ( 0.000101 0.000041 0.000024 )
17 O ( -0.000023 0.000061 0.000007 )
18 O ( -0.000012 0.000001 0.000030 )
19 N ( 0.000016 -0.000043 -0.000032 )
20 O ( 0.000046 -0.000050 -0.000029 )
21 O ( 0.000035 0.000032 0.000016 )
C.O.M. ( 0.000000 -0.000000 -0.000000 )
===============================================
|F| = 0.587856E-03
|F|/nion = 0.279931E-04
max|Fatom|= 0.288294E-03 ( 0.015eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe0-C7H5N3O6-74010.movecs
== Timing ==
cputime in seconds
prologue : 0.767467E+01
main loop : 0.609718E+04
epilogue : 0.147117E+01
total : 0.610632E+04
cputime/step: 0.164789E+03 ( 37 evalulations, 16 linesearches)
Time spent doing total step percent
total time : 0.610633E+04 0.165036E+03 100.0 %
i/o time : 0.203773E+01 0.550738E-01 0.0 %
FFTs : 0.557212E+04 0.150598E+03 91.3 %
dot products : 0.632668E+01 0.170991E+00 0.1 %
geodesic : 0.107563E+02 0.290711E+00 0.2 %
fmf_dgemm : 0.897508E+01 0.242570E+00 0.1 %
m_diagonalize : 0.105226E-01 0.284395E-03 0.0 %
exchange correlation : 0.525833E+01 0.142117E+00 0.1 %
local pseudopotentials : 0.163512E+01 0.441925E-01 0.0 %
non-local pseudopotentials : 0.143826E+02 0.388718E+00 0.2 %
structure factors : 0.210259E+00 0.568269E-02 0.0 %
phase factors : 0.748634E-04 0.202334E-05 0.0 %
masking and packing : 0.435211E+01 0.117624E+00 0.1 %
queue fft : 0.266789E+02 0.721052E+00 0.4 %
queue fft (serial) : 0.111468E+02 0.301264E+00 0.2 %
queue fft (message passing): 0.149972E+02 0.405330E+00 0.2 %
HFX potential : 0.602350E+04 0.162797E+03 98.6 %
non-local psp FFM : 0.398469E+01 0.107694E+00 0.1 %
non-local psp FMF : 0.946256E+01 0.255745E+00 0.2 %
non-local psp FFM A : 0.192573E+00 0.520468E-02 0.0 %
non-local psp FFM B : 0.292889E+01 0.791593E-01 0.0 %
== HFX Counters ==
HFX Evalulations = 37
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Mon Oct 30 00:01:59 2017 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 10 -168.16100266 -4.5D-07 0.00015 0.00004 0.00095 0.00248 225776.1
ok ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.06383 -0.00002
2 Stretch 2 3 1.36592 -0.00008
3 Stretch 2 8 1.36860 -0.00003
4 Stretch 3 4 1.36593 -0.00008
5 Stretch 3 19 1.46319 0.00007
6 Stretch 4 5 1.06380 -0.00003
7 Stretch 4 6 1.36887 -0.00009
8 Stretch 6 7 1.38734 -0.00004
9 Stretch 6 16 1.46610 0.00008
10 Stretch 7 8 1.38762 0.00001
11 Stretch 7 9 1.48470 0.00012
12 Stretch 8 13 1.46568 0.00015
13 Stretch 9 10 1.07460 0.00001
14 Stretch 9 11 1.07025 -0.00001
15 Stretch 9 12 1.07028 -0.00004
16 Stretch 13 14 1.20517 0.00000
17 Stretch 13 15 1.20572 -0.00001
18 Stretch 16 17 1.20512 -0.00002
19 Stretch 16 18 1.20565 -0.00000
20 Stretch 19 20 1.20531 0.00001
21 Stretch 19 21 1.20534 0.00002
22 Bend 1 2 3 120.90650 -0.00001
23 Bend 1 2 8 120.90096 0.00002
24 Bend 2 3 4 121.35849 0.00003
25 Bend 2 3 19 119.28381 0.00002
26 Bend 2 8 7 124.05683 -0.00002
27 Bend 2 8 13 115.30740 -0.00011
28 Bend 3 2 8 118.19253 -0.00000
29 Bend 3 4 5 120.87813 -0.00002
30 Bend 3 4 6 118.21005 0.00002
31 Bend 3 19 20 117.03006 0.00003
32 Bend 3 19 21 117.07556 -0.00002
33 Bend 4 3 19 119.35506 -0.00005
34 Bend 4 6 7 124.03578 0.00003
35 Bend 4 6 16 115.33839 -0.00006
36 Bend 5 4 6 120.91144 0.00000
37 Bend 6 7 8 114.12393 -0.00005
38 Bend 6 7 9 122.88789 -0.00001
39 Bend 6 16 17 116.66616 -0.00003
40 Bend 6 16 18 117.34180 0.00004
41 Bend 7 6 16 120.62576 0.00003
42 Bend 7 8 13 120.63405 0.00013
43 Bend 7 9 10 110.30817 -0.00004
44 Bend 7 9 11 111.07786 -0.00003
45 Bend 7 9 12 111.06035 -0.00002
46 Bend 8 7 9 122.88587 0.00006
47 Bend 8 13 14 116.79070 -0.00005
48 Bend 8 13 15 117.19232 0.00005
49 Bend 10 9 11 107.52922 0.00003
50 Bend 10 9 12 107.48876 0.00003
51 Bend 11 9 12 109.24422 0.00003
52 Bend 14 13 15 125.99651 -0.00000
53 Bend 17 16 18 125.97665 -0.00001
54 Bend 20 19 21 125.89435 -0.00001
55 Torsion 1 2 3 4 178.19680 -0.00000
56 Torsion 1 2 3 19 -1.20883 -0.00000
57 Torsion 1 2 8 7 -178.78750 -0.00000
58 Torsion 1 2 8 13 1.68782 0.00000
59 Torsion 2 3 4 5 -178.18866 0.00002
60 Torsion 2 3 4 6 1.59079 0.00001
61 Torsion 2 3 19 20 0.51184 0.00000
62 Torsion 2 3 19 21 -179.43276 0.00003
63 Torsion 2 8 7 6 -0.40366 0.00000
64 Torsion 2 8 7 9 176.01284 0.00001
65 Torsion 2 8 13 14 -39.27908 0.00001
66 Torsion 2 8 13 15 139.17496 -0.00004
67 Torsion 3 2 8 7 1.17800 0.00002
68 Torsion 3 2 8 13 -178.34668 0.00003
69 Torsion 3 4 6 7 -0.80087 0.00002
70 Torsion 3 4 6 16 179.10612 0.00003
71 Torsion 4 3 2 8 -1.76870 -0.00003
72 Torsion 4 3 19 20 -178.90584 0.00000
73 Torsion 4 3 19 21 1.14956 0.00003
74 Torsion 4 6 7 8 0.20977 -0.00002
75 Torsion 4 6 7 9 -176.20665 -0.00003
76 Torsion 4 6 16 17 40.01355 -0.00000
77 Torsion 4 6 16 18 -138.64567 -0.00003
78 Torsion 5 4 3 19 1.21656 0.00002
79 Torsion 5 4 6 7 178.97850 0.00001
80 Torsion 5 4 6 16 -1.11451 0.00002
81 Torsion 6 4 3 19 -179.00399 0.00001
82 Torsion 6 7 8 13 179.09694 -0.00000
83 Torsion 6 7 9 10 -92.11056 0.00001
84 Torsion 6 7 9 11 27.02115 0.00000
85 Torsion 6 7 9 12 148.81936 0.00001
86 Torsion 7 6 16 17 -140.07602 0.00001
87 Torsion 7 6 16 18 41.26476 -0.00003
88 Torsion 7 8 13 14 141.17858 0.00001
89 Torsion 7 8 13 15 -40.36737 -0.00004
90 Torsion 8 2 3 19 178.82567 -0.00003
91 Torsion 8 7 6 16 -179.69254 -0.00003
92 Torsion 8 7 9 10 91.78463 0.00001
93 Torsion 8 7 9 11 -149.08366 -0.00000
94 Torsion 8 7 9 12 -27.28546 0.00000
95 Torsion 9 7 6 16 3.89104 -0.00004
96 Torsion 9 7 8 13 -4.48656 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 Mon Oct 30 00:01:59 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe0-C7H5N3O6-74010.movecs
number of processors used: 6
processor grid : 6 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 = PBE0 (White and Bird) parameterization
- HFX relaxed
- HFX restricted orbitals : 1 2 3 4 5 6 7 8 9 10
- HFX restricted orbitals : 11 12 13 14 15 16 17 18 19 20
- HFX restricted orbitals : 21 22 23 24 25 26 27 28 29 30
- HFX restricted orbitals : 31 32 33 34 35 36 37 38 39 40
- HFX restricted orbitals : 41 42
- HFX free-space coulomb solver
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
elements involved in the cluster:
1: 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
2: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
3: 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: 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
total charge: 0.000
atomic composition:
H : 5 C : 7 N : 3 O : 6
number of electrons: spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
number of orbitals : spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 47143 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 19288 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 Mon Oct 30 00:02:08 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1681595265E+03 -0.56300E-03 0.35105E-01
20 -0.1681608703E+03 -0.21278E-04 0.69662E-04
30 -0.1681609339E+03 -0.16191E-05 0.40722E-05
40 -0.1681609400E+03 -0.22738E-06 0.58987E-06
50 -0.1681609407E+03 -0.90152E-07 0.49268E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Mon Oct 30 04:42:11 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1681609407E+03 ( -0.80077E+01/ion)
total orbital energy: -0.5473798061E+02 ( -0.13033E+01/electron)
hartree energy : 0.7099452110E+03 ( 0.16903E+02/electron)
exc-corr energy : -0.3275556098E+02 ( -0.77989E+00/electron)
HF exchange energy : -0.9727423487E+01 ( -0.23161E+00/electron)
ion-ion energy : 0.5770197075E+03 ( 0.27477E+02/ion)
kinetic (planewave) : 0.1179401131E+03 ( 0.28081E+01/electron)
V_local (planewave) : -0.1525029982E+04 ( -0.36310E+02/electron)
V_nl (planewave) : -0.5553005745E+01 ( -0.13221E+00/electron)
V_Coul (planewave) : 0.1419890422E+04 ( 0.33807E+02/electron)
V_xc. (planewave) : -0.4253068092E+02 ( -0.10126E+01/electron)
K.S. HFX energy : -0.1945484697E+02 ( -0.46321E+00/electron)
Virial Coefficient : -0.1299161436E+01
orbital energies:
-0.3299017E+00 ( -8.977eV)
-0.3348298E+00 ( -9.111eV)
-0.3471014E+00 ( -9.445eV)
-0.3558454E+00 ( -9.683eV)
-0.3579476E+00 ( -9.740eV)
-0.3613635E+00 ( -9.833eV)
-0.3648187E+00 ( -9.927eV)
-0.3658764E+00 ( -9.956eV)
-0.3697445E+00 ( -10.061eV)
-0.3739748E+00 ( -10.176eV)
-0.3761140E+00 ( -10.235eV)
-0.4485552E+00 ( -12.206eV)
-0.4496201E+00 ( -12.235eV)
-0.4611032E+00 ( -12.547eV)
-0.4820309E+00 ( -13.117eV)
-0.4965914E+00 ( -13.513eV)
-0.5423780E+00 ( -14.759eV)
-0.5518946E+00 ( -15.018eV)
-0.5675959E+00 ( -15.445eV)
-0.5708309E+00 ( -15.533eV)
-0.5823211E+00 ( -15.846eV)
-0.5864851E+00 ( -15.959eV)
-0.5928313E+00 ( -16.132eV)
-0.6008618E+00 ( -16.350eV)
-0.6066004E+00 ( -16.507eV)
-0.6215288E+00 ( -16.913eV)
-0.6276267E+00 ( -17.079eV)
-0.6523976E+00 ( -17.753eV)
-0.6565753E+00 ( -17.866eV)
-0.7352414E+00 ( -20.007eV)
-0.7786609E+00 ( -21.189eV)
-0.7919707E+00 ( -21.551eV)
-0.8259611E+00 ( -22.476eV)
-0.9071615E+00 ( -24.685eV)
-0.9121153E+00 ( -24.820eV)
-0.9972655E+00 ( -27.137eV)
-0.1138950E+01 ( -30.993eV)
-0.1142107E+01 ( -31.079eV)
-0.1142427E+01 ( -31.087eV)
-0.1318280E+01 ( -35.873eV)
-0.1321662E+01 ( -35.965eV)
-0.1321841E+01 ( -35.969eV)
Total PSPW energy : -0.1681609407E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.0106, 0.0002, -0.0196 )
spin down ( 0.0106, 0.0002, -0.0196 )
total ( 0.0106, 0.0002, -0.0196 )
ionic ( 0.0145, 0.0006, -0.0257 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.3206, 0.0331, -0.5157 ) au
|mu| = 0.6081 au, 1.5455 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe0-C7H5N3O6-74010.movecs
== Timing ==
cputime in seconds
prologue : 0.797975E+01
main loop : 0.168040E+05
epilogue : 0.165869E+01
total : 0.168136E+05
cputime/step: 0.164745E+03 ( 102 evalulations, 45 linesearches)
Time spent doing total step percent
total time : 0.168136E+05 0.164839E+03 100.0 %
i/o time : 0.222509E+01 0.218146E-01 0.0 %
FFTs : 0.153734E+05 0.150720E+03 91.4 %
dot products : 0.168713E+02 0.165405E+00 0.1 %
geodesic : 0.307435E+02 0.301406E+00 0.2 %
fmf_dgemm : 0.240003E+02 0.235298E+00 0.1 %
m_diagonalize : 0.277271E-01 0.271835E-03 0.0 %
exchange correlation : 0.145546E+02 0.142692E+00 0.1 %
local pseudopotentials : 0.724752E+00 0.710541E-02 0.0 %
non-local pseudopotentials : 0.366932E+02 0.359737E+00 0.2 %
structure factors : 0.513908E+00 0.503832E-02 0.0 %
phase factors : 0.720024E-04 0.705906E-06 0.0 %
masking and packing : 0.123846E+02 0.121418E+00 0.1 %
queue fft : 0.730583E+02 0.716258E+00 0.4 %
queue fft (serial) : 0.291884E+02 0.286161E+00 0.2 %
queue fft (message passing): 0.423904E+02 0.415592E+00 0.3 %
HFX potential : 0.166069E+05 0.162813E+03 98.8 %
non-local psp FFM : 0.110696E+02 0.108525E+00 0.1 %
non-local psp FMF : 0.248533E+02 0.243660E+00 0.1 %
non-local psp FFM A : 0.540910E+00 0.530304E-02 0.0 %
non-local psp FFM B : 0.808126E+01 0.792281E-01 0.0 %
== HFX Counters ==
HFX Evalulations = 102
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Mon Oct 30 04:42:13 2017 <<<
Line search:
step= 1.00 grad=-1.4D-05 hess= 7.6D-05 energy= -168.160941 mode=bracket
new step= 0.09 predicted energy= -168.161003
--------
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 H 1.0000 1.06677135 -0.02921568 2.29456009
2 C 6.0000 0.55944856 -0.01756321 1.35956724
3 C 6.0000 -0.80458914 0.02646131 1.30198061
4 C 6.0000 -1.46427311 0.07816034 0.10695583
5 H 1.0000 -2.52563358 0.14037281 0.07154458
6 C 6.0000 -0.72267482 0.05174377 -1.04334815
7 C 6.0000 0.66307303 -0.00746166 -1.07244182
8 C 6.0000 1.25575437 -0.04479813 0.18160390
9 C 6.0000 1.44595829 0.04910749 -2.33265925
10 H 1.0000 1.62985990 -0.94281304 -2.70254431
11 H 1.0000 0.91396428 0.58311016 -3.09238009
12 H 1.0000 2.39645076 0.51484582 -2.17428830
13 N 7.0000 2.71274311 -0.12899366 0.31601572
14 O 8.0000 3.21497970 0.51584317 1.20161759
15 O 8.0000 3.29535561 -0.85621902 -0.44917953
16 N 7.0000 -1.49506580 0.08780291 -2.28899743
17 O 8.0000 -2.45163990 0.82044512 -2.31110748
18 O 8.0000 -1.13354844 -0.63194780 -3.18614428
19 N 7.0000 -1.57361663 0.03102367 2.54682406
20 O 8.0000 -0.94828736 0.00399142 3.57684640
21 O 8.0000 -2.77468679 0.06081989 2.44995840
Atomic Mass
-----------
H 1.007825
C 12.000000
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1113.8042262422
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.3843762468 0.5905247025 -0.6053407906
****************************************************
* *
* 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 Mon Oct 30 04:42:13 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe0-C7H5N3O6-74010.movecs
number of processors used: 6
processor grid : 6 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 = PBE0 (White and Bird) parameterization
- HFX relaxed
- HFX restricted orbitals : 1 2 3 4 5 6 7 8 9 10
- HFX restricted orbitals : 11 12 13 14 15 16 17 18 19 20
- HFX restricted orbitals : 21 22 23 24 25 26 27 28 29 30
- HFX restricted orbitals : 31 32 33 34 35 36 37 38 39 40
- HFX restricted orbitals : 41 42
- HFX free-space coulomb solver
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
elements involved in the cluster:
1: 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
2: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
3: 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: 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
total charge: 0.000
atomic composition:
H : 5 C : 7 N : 3 O : 6
number of electrons: spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
number of orbitals : spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 47143 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 19288 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 Mon Oct 30 04:42:22 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1681598277E+03 -0.46642E-03 0.29020E-01
20 -0.1681609444E+03 -0.17710E-04 0.57837E-04
30 -0.1681609969E+03 -0.12920E-05 0.32185E-05
40 -0.1681610017E+03 -0.17016E-06 0.41682E-06
50 -0.1681610021E+03 -0.98709E-07 0.15199E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Mon Oct 30 09:11:26 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1681610021E+03 ( -0.80077E+01/ion)
total orbital energy: -0.5473448609E+02 ( -0.13032E+01/electron)
hartree energy : 0.7099509091E+03 ( 0.16904E+02/electron)
exc-corr energy : -0.3275524643E+02 ( -0.77989E+00/electron)
HF exchange energy : -0.9727278713E+01 ( -0.23160E+00/electron)
ion-ion energy : 0.5770220787E+03 ( 0.27477E+02/ion)
kinetic (planewave) : 0.1179378774E+03 ( 0.28080E+01/electron)
V_local (planewave) : -0.1525037356E+04 ( -0.36310E+02/electron)
V_nl (planewave) : -0.5551985995E+01 ( -0.13219E+00/electron)
V_Coul (planewave) : 0.1419901818E+04 ( 0.33807E+02/electron)
V_xc. (planewave) : -0.4253028210E+02 ( -0.10126E+01/electron)
K.S. HFX energy : -0.1945455743E+02 ( -0.46320E+00/electron)
Virial Coefficient : -0.1299139932E+01
orbital energies:
-0.3299157E+00 ( -8.978eV)
-0.3348109E+00 ( -9.111eV)
-0.3470793E+00 ( -9.445eV)
-0.3558711E+00 ( -9.684eV)
-0.3578189E+00 ( -9.737eV)
-0.3613331E+00 ( -9.832eV)
-0.3647772E+00 ( -9.926eV)
-0.3659567E+00 ( -9.958eV)
-0.3698065E+00 ( -10.063eV)
-0.3739231E+00 ( -10.175eV)
-0.3761055E+00 ( -10.234eV)
-0.4486480E+00 ( -12.208eV)
-0.4495663E+00 ( -12.233eV)
-0.4611244E+00 ( -12.548eV)
-0.4819582E+00 ( -13.115eV)
-0.4962841E+00 ( -13.505eV)
-0.5424159E+00 ( -14.760eV)
-0.5517849E+00 ( -15.015eV)
-0.5675767E+00 ( -15.445eV)
-0.5707517E+00 ( -15.531eV)
-0.5823678E+00 ( -15.847eV)
-0.5862720E+00 ( -15.953eV)
-0.5927633E+00 ( -16.130eV)
-0.6007669E+00 ( -16.348eV)
-0.6066371E+00 ( -16.508eV)
-0.6215038E+00 ( -16.912eV)
-0.6276385E+00 ( -17.079eV)
-0.6524620E+00 ( -17.755eV)
-0.6564704E+00 ( -17.864eV)
-0.7352049E+00 ( -20.006eV)
-0.7784306E+00 ( -21.182eV)
-0.7918285E+00 ( -21.547eV)
-0.8259336E+00 ( -22.475eV)
-0.9070600E+00 ( -24.683eV)
-0.9120083E+00 ( -24.817eV)
-0.9972281E+00 ( -27.136eV)
-0.1138894E+01 ( -30.991eV)
-0.1142324E+01 ( -31.084eV)
-0.1142436E+01 ( -31.088eV)
-0.1318100E+01 ( -35.868eV)
-0.1321611E+01 ( -35.963eV)
-0.1321794E+01 ( -35.968eV)
Total PSPW energy : -0.1681610021E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.0107, 0.0050, -0.0170 )
spin down ( 0.0107, 0.0050, -0.0170 )
total ( 0.0107, 0.0050, -0.0170 )
ionic ( 0.0145, 0.0053, -0.0233 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.3210, 0.0262, -0.5286 ) au
|mu| = 0.6190 au, 1.5733 Debye
Translation force removed: ( -0.00004 0.00001 0.00002)
============= Ion Gradients =================
Ion Forces:
1 H ( 0.000042 -0.000031 -0.000004 )
2 C ( -0.000039 -0.000016 -0.000070 )
3 C ( -0.000088 -0.000057 0.000098 )
4 C ( 0.000020 -0.000031 0.000059 )
5 H ( -0.000054 0.000004 -0.000007 )
6 C ( -0.000089 0.000069 -0.000156 )
7 C ( 0.000086 -0.000039 -0.000171 )
8 C ( 0.000163 -0.000075 0.000122 )
9 C ( -0.000177 0.000048 0.000238 )
10 H ( 0.000048 -0.000035 -0.000078 )
11 H ( 0.000021 0.000026 -0.000059 )
12 H ( 0.000051 0.000023 -0.000054 )
13 N ( -0.000100 -0.000018 -0.000068 )
14 O ( -0.000028 -0.000007 0.000005 )
15 O ( 0.000021 -0.000016 -0.000045 )
16 N ( 0.000161 0.000242 -0.000089 )
17 O ( -0.000070 0.000025 0.000087 )
18 O ( -0.000030 -0.000047 0.000087 )
19 N ( 0.000031 -0.000071 -0.000040 )
20 O ( 0.000067 0.000046 0.000018 )
21 O ( 0.000039 -0.000058 -0.000045 )
C.O.M. ( 0.000000 -0.000000 0.000000 )
===============================================
|F| = 0.653534E-03
|F|/nion = 0.311207E-04
max|Fatom|= 0.304064E-03 ( 0.016eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe0-C7H5N3O6-74010.movecs
== Timing ==
cputime in seconds
prologue : 0.776525E+01
main loop : 0.161467E+05
epilogue : 0.160222E+01
total : 0.161561E+05
cputime/step: 0.164762E+03 ( 98 evalulations, 43 linesearches)
Time spent doing total step percent
total time : 0.161561E+05 0.164858E+03 100.0 %
i/o time : 0.205671E+01 0.209868E-01 0.0 %
FFTs : 0.147315E+05 0.150321E+03 91.2 %
dot products : 0.163048E+02 0.166375E+00 0.1 %
geodesic : 0.290570E+02 0.296500E+00 0.2 %
fmf_dgemm : 0.231373E+02 0.236095E+00 0.1 %
m_diagonalize : 0.267115E-01 0.272566E-03 0.0 %
exchange correlation : 0.139401E+02 0.142246E+00 0.1 %
local pseudopotentials : 0.156003E+01 0.159186E-01 0.0 %
non-local pseudopotentials : 0.369343E+02 0.376881E+00 0.2 %
structure factors : 0.527526E+00 0.538292E-02 0.0 %
phase factors : 0.560274E-04 0.571708E-06 0.0 %
masking and packing : 0.115593E+02 0.117953E+00 0.1 %
queue fft : 0.703814E+02 0.718178E+00 0.4 %
queue fft (serial) : 0.283075E+02 0.288852E+00 0.2 %
queue fft (message passing): 0.406438E+02 0.414733E+00 0.3 %
HFX potential : 0.159549E+05 0.162806E+03 98.8 %
non-local psp FFM : 0.105582E+02 0.107736E+00 0.1 %
non-local psp FMF : 0.249570E+02 0.254663E+00 0.2 %
non-local psp FFM A : 0.527390E+00 0.538153E-02 0.0 %
non-local psp FFM B : 0.805170E+01 0.821602E-01 0.0 %
== HFX Counters ==
HFX Evalulations = 98
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Mon Oct 30 09:11:29 2017 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 11 -168.16100205 6.0D-07 0.00013 0.00004 0.00154 0.00484 258745.9
ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.06383 -0.00002
2 Stretch 2 3 1.36596 -0.00001
3 Stretch 2 8 1.36864 0.00001
4 Stretch 3 4 1.36599 -0.00002
5 Stretch 3 19 1.46324 0.00010
6 Stretch 4 5 1.06377 -0.00006
7 Stretch 4 6 1.36889 -0.00008
8 Stretch 6 7 1.38732 -0.00006
9 Stretch 6 16 1.46613 0.00011
10 Stretch 7 8 1.38755 -0.00005
11 Stretch 7 9 1.48467 0.00011
12 Stretch 8 13 1.46560 0.00013
13 Stretch 9 10 1.07450 -0.00008
14 Stretch 9 11 1.07021 -0.00002
15 Stretch 9 12 1.07025 -0.00004
16 Stretch 13 14 1.20513 -0.00001
17 Stretch 13 15 1.20574 -0.00002
18 Stretch 16 17 1.20511 -0.00005
19 Stretch 16 18 1.20566 0.00003
20 Stretch 19 20 1.20529 -0.00004
21 Stretch 19 21 1.20534 0.00002
22 Bend 1 2 3 120.90522 0.00001
23 Bend 1 2 8 120.90478 0.00003
24 Bend 2 3 4 121.35602 -0.00000
25 Bend 2 3 19 119.27883 0.00002
26 Bend 2 8 7 124.05733 -0.00001
27 Bend 2 8 13 115.33930 0.00001
28 Bend 3 2 8 118.18996 -0.00004
29 Bend 3 4 5 120.87548 -0.00001
30 Bend 3 4 6 118.21508 0.00001
31 Bend 3 19 20 117.01941 0.00000
32 Bend 3 19 21 117.09151 0.00003
33 Bend 4 3 19 119.36261 -0.00002
34 Bend 4 6 7 124.02703 0.00002
35 Bend 4 6 16 115.34499 0.00000
36 Bend 5 4 6 120.90917 0.00000
37 Bend 6 7 8 114.13287 0.00002
38 Bend 6 7 9 122.88055 -0.00003
39 Bend 6 16 17 116.66126 0.00002
40 Bend 6 16 18 117.35887 0.00004
41 Bend 7 6 16 120.62787 -0.00003
42 Bend 7 8 13 120.60169 0.00000
43 Bend 7 9 10 110.32065 -0.00002
44 Bend 7 9 11 111.06626 -0.00003
45 Bend 7 9 12 111.05624 -0.00003
46 Bend 8 7 9 122.88373 0.00001
47 Bend 8 13 14 116.80504 0.00004
48 Bend 8 13 15 117.18122 -0.00003
49 Bend 10 9 11 107.53765 0.00002
50 Bend 10 9 12 107.49754 0.00003
51 Bend 11 9 12 109.23113 0.00003
52 Bend 14 13 15 125.99466 -0.00001
53 Bend 17 16 18 125.96494 -0.00005
54 Bend 20 19 21 125.88906 -0.00003
55 Torsion 1 2 3 4 178.21083 0.00001
56 Torsion 1 2 3 19 -1.20520 -0.00000
57 Torsion 1 2 8 7 -178.78128 -0.00001
58 Torsion 1 2 8 13 1.68981 0.00001
59 Torsion 2 3 4 5 -178.23140 -0.00001
60 Torsion 2 3 4 6 1.57898 0.00000
61 Torsion 2 3 19 20 0.48357 -0.00004
62 Torsion 2 3 19 21 -179.48237 -0.00001
63 Torsion 2 8 7 6 -0.43018 -0.00001
64 Torsion 2 8 7 9 175.97643 -0.00000
65 Torsion 2 8 13 14 -39.31515 -0.00001
66 Torsion 2 8 13 15 139.19228 -0.00001
67 Torsion 3 2 8 7 1.14854 -0.00001
68 Torsion 3 2 8 13 -178.38036 0.00001
69 Torsion 3 4 6 7 -0.85140 -0.00002
70 Torsion 3 4 6 16 179.02768 -0.00002
71 Torsion 4 3 2 8 -1.71900 0.00001
72 Torsion 4 3 19 20 -178.94424 -0.00006
73 Torsion 4 3 19 21 1.08981 -0.00003
74 Torsion 4 6 7 8 0.27733 0.00003
75 Torsion 4 6 7 9 -176.12941 0.00002
76 Torsion 4 6 16 17 40.03111 0.00004
77 Torsion 4 6 16 18 -138.64866 -0.00006
78 Torsion 5 4 3 19 1.18415 0.00000
79 Torsion 5 4 6 7 178.95892 -0.00001
80 Torsion 5 4 6 16 -1.16201 -0.00001
81 Torsion 6 4 3 19 -179.00547 0.00002
82 Torsion 6 7 8 13 179.07515 -0.00002
83 Torsion 6 7 9 10 -92.11340 0.00001
84 Torsion 6 7 9 11 27.02949 0.00001
85 Torsion 6 7 9 12 148.80013 0.00001
86 Torsion 7 6 16 17 -140.08535 0.00004
87 Torsion 7 6 16 18 41.23487 -0.00006
88 Torsion 7 8 13 14 141.13829 0.00001
89 Torsion 7 8 13 15 -40.35428 0.00000
90 Torsion 8 2 3 19 178.86497 -0.00000
91 Torsion 8 7 6 16 -179.59567 0.00002
92 Torsion 8 7 9 10 91.79193 0.00000
93 Torsion 8 7 9 11 -149.06518 0.00000
94 Torsion 8 7 9 12 -27.29454 -0.00000
95 Torsion 9 7 6 16 3.99759 0.00001
96 Torsion 9 7 8 13 -4.51824 -0.00002
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 Mon Oct 30 09:11:29 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe0-C7H5N3O6-74010.movecs
number of processors used: 6
processor grid : 6 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 = PBE0 (White and Bird) parameterization
- HFX relaxed
- HFX restricted orbitals : 1 2 3 4 5 6 7 8 9 10
- HFX restricted orbitals : 11 12 13 14 15 16 17 18 19 20
- HFX restricted orbitals : 21 22 23 24 25 26 27 28 29 30
- HFX restricted orbitals : 31 32 33 34 35 36 37 38 39 40
- HFX restricted orbitals : 41 42
- HFX free-space coulomb solver
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
elements involved in the cluster:
1: 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
2: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
3: 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: 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
total charge: 0.000
atomic composition:
H : 5 C : 7 N : 3 O : 6
number of electrons: spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
number of orbitals : spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 47143 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 19288 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 Mon Oct 30 09:11:38 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1681610022E+03 -0.20331E-06 0.11766E-04
20 -0.1681610025E+03 -0.80044E-07 0.87314E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Mon Oct 30 10:36:44 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1681610025E+03 ( -0.80077E+01/ion)
total orbital energy: -0.5473450281E+02 ( -0.13032E+01/electron)
hartree energy : 0.7099549898E+03 ( 0.16904E+02/electron)
exc-corr energy : -0.3275525149E+02 ( -0.77989E+00/electron)
HF exchange energy : -0.9727278075E+01 ( -0.23160E+00/electron)
ion-ion energy : 0.5770261736E+03 ( 0.27477E+02/ion)
kinetic (planewave) : 0.1179379220E+03 ( 0.28080E+01/electron)
V_local (planewave) : -0.1525045574E+04 ( -0.36311E+02/electron)
V_nl (planewave) : -0.5551984271E+01 ( -0.13219E+00/electron)
V_Coul (planewave) : 0.1419909980E+04 ( 0.33807E+02/electron)
V_xc. (planewave) : -0.4253028987E+02 ( -0.10126E+01/electron)
K.S. HFX energy : -0.1945455615E+02 ( -0.46320E+00/electron)
Virial Coefficient : -0.1299139972E+01
orbital energies:
-0.3299102E+00 ( -8.977eV)
-0.3348025E+00 ( -9.111eV)
-0.3470864E+00 ( -9.445eV)
-0.3558752E+00 ( -9.684eV)
-0.3578250E+00 ( -9.737eV)
-0.3613313E+00 ( -9.832eV)
-0.3647791E+00 ( -9.926eV)
-0.3659578E+00 ( -9.958eV)
-0.3698073E+00 ( -10.063eV)
-0.3739233E+00 ( -10.175eV)
-0.3761035E+00 ( -10.234eV)
-0.4486268E+00 ( -12.208eV)
-0.4495499E+00 ( -12.233eV)
-0.4611385E+00 ( -12.548eV)
-0.4819466E+00 ( -13.115eV)
-0.4962682E+00 ( -13.504eV)
-0.5424066E+00 ( -14.760eV)
-0.5517879E+00 ( -15.015eV)
-0.5675796E+00 ( -15.445eV)
-0.5707525E+00 ( -15.531eV)
-0.5823703E+00 ( -15.847eV)
-0.5862730E+00 ( -15.953eV)
-0.5927625E+00 ( -16.130eV)
-0.6007721E+00 ( -16.348eV)
-0.6066397E+00 ( -16.508eV)
-0.6215092E+00 ( -16.912eV)
-0.6276411E+00 ( -17.079eV)
-0.6524677E+00 ( -17.755eV)
-0.6564653E+00 ( -17.863eV)
-0.7351952E+00 ( -20.006eV)
-0.7784341E+00 ( -21.182eV)
-0.7918454E+00 ( -21.547eV)
-0.8259459E+00 ( -22.475eV)
-0.9070709E+00 ( -24.683eV)
-0.9120169E+00 ( -24.817eV)
-0.9972193E+00 ( -27.136eV)
-0.1138900E+01 ( -30.991eV)
-0.1142322E+01 ( -31.084eV)
-0.1142438E+01 ( -31.088eV)
-0.1318100E+01 ( -35.868eV)
-0.1321607E+01 ( -35.963eV)
-0.1321798E+01 ( -35.968eV)
Total PSPW energy : -0.1681610025E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.0107, 0.0051, -0.0170 )
spin down ( 0.0107, 0.0051, -0.0170 )
total ( 0.0107, 0.0051, -0.0170 )
ionic ( 0.0145, 0.0054, -0.0233 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.3203, 0.0258, -0.5289 ) au
|mu| = 0.6189 au, 1.5729 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe0-C7H5N3O6-74010.movecs
== Timing ==
cputime in seconds
prologue : 0.787346E+01
main loop : 0.510742E+04
epilogue : 0.176566E+01
total : 0.511706E+04
cputime/step: 0.164756E+03 ( 31 evalulations, 13 linesearches)
Time spent doing total step percent
total time : 0.511707E+04 0.165067E+03 100.0 %
i/o time : 0.233401E+01 0.752908E-01 0.0 %
FFTs : 0.467280E+04 0.150735E+03 91.3 %
dot products : 0.511227E+01 0.164912E+00 0.1 %
geodesic : 0.846161E+01 0.272955E+00 0.2 %
fmf_dgemm : 0.658752E+01 0.212501E+00 0.1 %
m_diagonalize : 0.866485E-02 0.279511E-03 0.0 %
exchange correlation : 0.441136E+01 0.142302E+00 0.1 %
local pseudopotentials : 0.739611E+00 0.238584E-01 0.0 %
non-local pseudopotentials : 0.108815E+02 0.351015E+00 0.2 %
structure factors : 0.161689E+00 0.521576E-02 0.0 %
phase factors : 0.760555E-04 0.245340E-05 0.0 %
masking and packing : 0.371585E+01 0.119866E+00 0.1 %
queue fft : 0.222561E+02 0.717938E+00 0.4 %
queue fft (serial) : 0.831612E+01 0.268262E+00 0.2 %
queue fft (message passing): 0.134813E+02 0.434880E+00 0.3 %
HFX potential : 0.504784E+04 0.162834E+03 98.6 %
non-local psp FFM : 0.335323E+01 0.108169E+00 0.1 %
non-local psp FMF : 0.729005E+01 0.235163E+00 0.1 %
non-local psp FFM A : 0.159457E+00 0.514377E-02 0.0 %
non-local psp FFM B : 0.240054E+01 0.774369E-01 0.0 %
== HFX Counters ==
HFX Evalulations = 31
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Mon Oct 30 10:36:46 2017 <<<
Line search:
step= 0.50 grad=-1.1D-06 hess= 2.9D-07 energy= -168.161003 mode=downhill
new step= 1.85 predicted energy= -168.161003
--------
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 H 1.0000 1.06672289 -0.02895979 2.29434048
2 C 6.0000 0.55915516 -0.01766581 1.35942050
3 C 6.0000 -0.80493713 0.02596514 1.30197504
4 C 6.0000 -1.46459208 0.07773052 0.10686933
5 H 1.0000 -2.52606989 0.14005206 0.07131086
6 C 6.0000 -0.72295139 0.05182199 -1.04362163
7 C 6.0000 0.66297609 -0.00776482 -1.07255348
8 C 6.0000 1.25563642 -0.04496752 0.18164965
9 C 6.0000 1.44622194 0.04842710 -2.33213745
10 H 1.0000 1.63062565 -0.94353859 -2.70201643
11 H 1.0000 0.91504486 0.58203309 -3.09277730
12 H 1.0000 2.39696051 0.51400018 -2.17401129
13 N 7.0000 2.71231431 -0.12864192 0.31586206
14 O 8.0000 3.21426893 0.51637576 1.20149981
15 O 8.0000 3.29545884 -0.85516900 -0.44966842
16 N 7.0000 -1.49507760 0.08925422 -2.28906048
17 O 8.0000 -2.45171390 0.82193095 -2.31066371
18 O 8.0000 -1.13437948 -0.63128173 -3.18587944
19 N 7.0000 -1.57336101 0.03052660 2.54686926
20 O 8.0000 -0.94750912 0.00552770 3.57672453
21 O 8.0000 -2.77445061 0.05905955 2.45025189
Atomic Mass
-----------
H 1.007825
C 12.000000
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1113.8350734750
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.3644624416 0.6318957023 -0.6041998010
****************************************************
* *
* 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 Mon Oct 30 10:36:46 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe0-C7H5N3O6-74010.movecs
number of processors used: 6
processor grid : 6 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 = PBE0 (White and Bird) parameterization
- HFX relaxed
- HFX restricted orbitals : 1 2 3 4 5 6 7 8 9 10
- HFX restricted orbitals : 11 12 13 14 15 16 17 18 19 20
- HFX restricted orbitals : 21 22 23 24 25 26 27 28 29 30
- HFX restricted orbitals : 31 32 33 34 35 36 37 38 39 40
- HFX restricted orbitals : 41 42
- HFX free-space coulomb solver
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
elements involved in the cluster:
1: 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
2: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
3: 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: 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
total charge: 0.000
atomic composition:
H : 5 C : 7 N : 3 O : 6
number of electrons: spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
number of orbitals : spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 47143 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 19288 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 Mon Oct 30 10:36:55 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1681609986E+03 -0.15237E-05 0.86319E-04
20 -0.1681610026E+03 -0.74303E-07 0.20387E-06
30 -0.1681610026E+03 -0.58195E-07 0.63769E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Mon Oct 30 12:51:26 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1681610026E+03 ( -0.80077E+01/ion)
total orbital energy: -0.5473466913E+02 ( -0.13032E+01/electron)
hartree energy : 0.7099659298E+03 ( 0.16904E+02/electron)
exc-corr energy : -0.3275525700E+02 ( -0.77989E+00/electron)
HF exchange energy : -0.9727274083E+01 ( -0.23160E+00/electron)
ion-ion energy : 0.5770372780E+03 ( 0.27478E+02/ion)
kinetic (planewave) : 0.1179379377E+03 ( 0.28080E+01/electron)
V_local (planewave) : -0.1525067652E+04 ( -0.36311E+02/electron)
V_nl (planewave) : -0.5551964709E+01 ( -0.13219E+00/electron)
V_Coul (planewave) : 0.1419931860E+04 ( 0.33808E+02/electron)
V_xc. (planewave) : -0.4253030120E+02 ( -0.10126E+01/electron)
K.S. HFX energy : -0.1945454817E+02 ( -0.46320E+00/electron)
Virial Coefficient : -0.1299141410E+01
orbital energies:
-0.3299033E+00 ( -8.977eV)
-0.3347795E+00 ( -9.110eV)
-0.3470943E+00 ( -9.445eV)
-0.3558774E+00 ( -9.684eV)
-0.3578317E+00 ( -9.737eV)
-0.3613381E+00 ( -9.833eV)
-0.3647765E+00 ( -9.926eV)
-0.3659577E+00 ( -9.958eV)
-0.3698079E+00 ( -10.063eV)
-0.3739203E+00 ( -10.175eV)
-0.3761059E+00 ( -10.234eV)
-0.4485819E+00 ( -12.207eV)
-0.4495108E+00 ( -12.232eV)
-0.4611851E+00 ( -12.550eV)
-0.4819236E+00 ( -13.114eV)
-0.4962312E+00 ( -13.503eV)
-0.5423859E+00 ( -14.759eV)
-0.5518008E+00 ( -15.015eV)
-0.5675799E+00 ( -15.445eV)
-0.5707513E+00 ( -15.531eV)
-0.5823757E+00 ( -15.847eV)
-0.5862825E+00 ( -15.954eV)
-0.5927640E+00 ( -16.130eV)
-0.6007809E+00 ( -16.348eV)
-0.6066486E+00 ( -16.508eV)
-0.6215265E+00 ( -16.913eV)
-0.6276443E+00 ( -17.079eV)
-0.6524813E+00 ( -17.755eV)
-0.6564558E+00 ( -17.863eV)
-0.7351769E+00 ( -20.005eV)
-0.7784500E+00 ( -21.183eV)
-0.7918940E+00 ( -21.549eV)
-0.8259872E+00 ( -22.476eV)
-0.9071092E+00 ( -24.684eV)
-0.9120453E+00 ( -24.818eV)
-0.9972036E+00 ( -27.136eV)
-0.1138906E+01 ( -30.991eV)
-0.1142319E+01 ( -31.084eV)
-0.1142442E+01 ( -31.088eV)
-0.1318093E+01 ( -35.867eV)
-0.1321611E+01 ( -35.963eV)
-0.1321796E+01 ( -35.968eV)
Total PSPW energy : -0.1681610026E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.0106, 0.0054, -0.0170 )
spin down ( 0.0106, 0.0054, -0.0170 )
total ( 0.0106, 0.0054, -0.0170 )
ionic ( 0.0144, 0.0057, -0.0233 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.3207, 0.0249, -0.5293 ) au
|mu| = 0.6194 au, 1.5743 Debye
Translation force removed: ( -0.00004 0.00001 0.00001)
============= Ion Gradients =================
Ion Forces:
1 H ( -0.000001 -0.000053 -0.000014 )
2 C ( 0.000004 -0.000043 -0.000001 )
3 C ( 0.000054 -0.000015 -0.000051 )
4 C ( -0.000007 0.000028 -0.000008 )
5 H ( 0.000029 0.000001 0.000017 )
6 C ( 0.000083 0.000105 0.000090 )
7 C ( -0.000075 -0.000008 0.000006 )
8 C ( -0.000059 -0.000054 -0.000126 )
9 C ( -0.000011 0.000032 -0.000103 )
10 H ( -0.000003 -0.000003 0.000001 )
11 H ( -0.000023 0.000021 -0.000004 )
12 H ( -0.000026 0.000019 -0.000013 )
13 N ( 0.000067 0.000103 -0.000090 )
14 O ( -0.000023 -0.000062 0.000080 )
15 O ( -0.000010 -0.000105 0.000091 )
16 N ( -0.000129 -0.000025 0.000061 )
17 O ( 0.000084 0.000061 0.000026 )
18 O ( 0.000018 0.000087 -0.000073 )
19 N ( 0.000067 0.000105 0.000051 )
20 O ( -0.000061 -0.000165 -0.000026 )
21 O ( -0.000002 -0.000009 0.000030 )
C.O.M. ( 0.000000 0.000000 0.000000 )
===============================================
|F| = 0.480323E-03
|F|/nion = 0.228725E-04
max|Fatom|= 0.177726E-03 ( 0.009eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe0-C7H5N3O6-74010.movecs
== Timing ==
cputime in seconds
prologue : 0.801499E+01
main loop : 0.807328E+04
epilogue : 0.154337E+01
total : 0.808284E+04
cputime/step: 0.164761E+03 ( 49 evalulations, 21 linesearches)
Time spent doing total step percent
total time : 0.808284E+04 0.164956E+03 100.0 %
i/o time : 0.210968E+01 0.430547E-01 0.0 %
FFTs : 0.737489E+04 0.150508E+03 91.2 %
dot products : 0.877809E+01 0.179145E+00 0.1 %
geodesic : 0.139233E+02 0.284148E+00 0.2 %
fmf_dgemm : 0.109319E+02 0.223100E+00 0.1 %
m_diagonalize : 0.134881E-01 0.275266E-03 0.0 %
exchange correlation : 0.694890E+01 0.141814E+00 0.1 %
local pseudopotentials : 0.163706E+01 0.334094E-01 0.0 %
non-local pseudopotentials : 0.187377E+02 0.382402E+00 0.2 %
structure factors : 0.272021E+00 0.555146E-02 0.0 %
phase factors : 0.700941E-04 0.143049E-05 0.0 %
masking and packing : 0.602335E+01 0.122925E+00 0.1 %
queue fft : 0.353555E+02 0.721541E+00 0.4 %
queue fft (serial) : 0.142535E+02 0.290887E+00 0.2 %
queue fft (message passing): 0.203778E+02 0.415873E+00 0.3 %
HFX potential : 0.797663E+04 0.162788E+03 98.7 %
non-local psp FFM : 0.528622E+01 0.107882E+00 0.1 %
non-local psp FMF : 0.124241E+02 0.253553E+00 0.2 %
non-local psp FFM A : 0.264873E+00 0.540558E-02 0.0 %
non-local psp FFM B : 0.399804E+01 0.815927E-01 0.0 %
== HFX Counters ==
HFX Evalulations = 49
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Mon Oct 30 12:51:29 2017 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 12 -168.16100263 -5.7D-07 0.00017 0.00004 0.00112 0.00333 271946.0
ok ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.06387 0.00001
2 Stretch 2 3 1.36600 0.00007
3 Stretch 2 8 1.36857 0.00001
4 Stretch 3 4 1.36605 0.00005
5 Stretch 3 19 1.46296 -0.00005
6 Stretch 4 5 1.06390 0.00003
7 Stretch 4 6 1.36906 0.00002
8 Stretch 6 7 1.38751 0.00006
9 Stretch 6 16 1.46584 0.00000
10 Stretch 7 8 1.38768 -0.00004
11 Stretch 7 9 1.48431 -0.00006
12 Stretch 8 13 1.46524 -0.00005
13 Stretch 9 10 1.07462 -0.00002
14 Stretch 9 11 1.07026 -0.00001
15 Stretch 9 12 1.07036 0.00002
16 Stretch 13 14 1.20514 -0.00004
17 Stretch 13 15 1.20579 0.00003
18 Stretch 16 17 1.20517 0.00006
19 Stretch 16 18 1.20564 -0.00004
20 Stretch 19 20 1.20537 0.00006
21 Stretch 19 21 1.20531 -0.00001
22 Bend 1 2 3 120.91218 0.00001
23 Bend 1 2 8 120.88140 0.00001
24 Bend 2 3 4 121.34693 0.00000
25 Bend 2 3 19 119.26394 -0.00001
26 Bend 2 8 7 124.05059 0.00002
27 Bend 2 8 13 115.35661 0.00015
28 Bend 3 2 8 118.20638 -0.00002
29 Bend 3 4 5 120.88066 0.00001
30 Bend 3 4 6 118.22155 -0.00001
31 Bend 3 19 20 117.01661 -0.00003
32 Bend 3 19 21 117.08273 -0.00000
33 Bend 4 3 19 119.38638 0.00001
34 Bend 4 6 7 124.01653 -0.00004
35 Bend 4 6 16 115.35120 0.00002
36 Bend 5 4 6 120.89743 0.00000
37 Bend 6 7 8 114.13610 0.00006
38 Bend 6 7 9 122.89832 0.00004
39 Bend 6 16 17 116.67141 0.00003
40 Bend 6 16 18 117.33275 -0.00003
41 Bend 7 6 16 120.63219 0.00001
42 Bend 7 8 13 120.59125 -0.00017
43 Bend 7 9 10 110.34591 0.00002
44 Bend 7 9 11 111.10544 0.00000
45 Bend 7 9 12 111.08867 -0.00001
46 Bend 8 7 9 122.86230 -0.00009
47 Bend 8 13 14 116.79677 0.00005
48 Bend 8 13 15 117.19682 -0.00004
49 Bend 10 9 11 107.50397 -0.00001
50 Bend 10 9 12 107.45403 -0.00000
51 Bend 11 9 12 109.20625 -0.00000
52 Bend 14 13 15 125.98803 -0.00001
53 Bend 17 16 18 125.97819 -0.00000
54 Bend 20 19 21 125.90065 0.00003
55 Torsion 1 2 3 4 178.18456 0.00000
56 Torsion 1 2 3 19 -1.20819 0.00001
57 Torsion 1 2 8 7 -178.76490 0.00001
58 Torsion 1 2 8 13 1.68850 0.00001
59 Torsion 2 3 4 5 -178.20590 0.00000
60 Torsion 2 3 4 6 1.57727 -0.00001
61 Torsion 2 3 19 20 0.57301 0.00006
62 Torsion 2 3 19 21 -179.43409 -0.00000
63 Torsion 2 8 7 6 -0.41002 -0.00002
64 Torsion 2 8 7 9 175.99005 -0.00001
65 Torsion 2 8 13 14 -39.29828 -0.00003
66 Torsion 2 8 13 15 139.23697 0.00007
67 Torsion 3 2 8 7 1.16372 0.00001
68 Torsion 3 2 8 13 -178.38289 0.00001
69 Torsion 3 4 6 7 -0.81026 0.00001
70 Torsion 3 4 6 16 179.08565 0.00001
71 Torsion 4 3 2 8 -1.74403 0.00000
72 Torsion 4 3 19 20 -178.83180 0.00007
73 Torsion 4 3 19 21 1.16110 0.00000
74 Torsion 4 6 7 8 0.22832 0.00001
75 Torsion 4 6 7 9 -176.17029 0.00001
76 Torsion 4 6 16 17 39.99777 -0.00003
77 Torsion 4 6 16 18 -138.56623 0.00003
78 Torsion 5 4 3 19 1.18613 -0.00000
79 Torsion 5 4 6 7 178.97287 -0.00001
80 Torsion 5 4 6 16 -1.13122 -0.00001
81 Torsion 6 4 3 19 -179.03070 -0.00002
82 Torsion 6 7 8 13 179.11402 -0.00002
83 Torsion 6 7 9 10 -92.13846 0.00001
84 Torsion 6 7 9 11 27.00382 0.00002
85 Torsion 6 7 9 12 148.79229 0.00001
86 Torsion 7 6 16 17 -140.10250 -0.00002
87 Torsion 7 6 16 18 41.33350 0.00003
88 Torsion 7 8 13 14 141.13811 -0.00003
89 Torsion 7 8 13 15 -40.32664 0.00007
90 Torsion 8 2 3 19 178.86321 0.00001
91 Torsion 8 7 6 16 -179.66236 0.00001
92 Torsion 8 7 9 10 91.77466 0.00001
93 Torsion 8 7 9 11 -149.08305 0.00001
94 Torsion 8 7 9 12 -27.29458 0.00001
95 Torsion 9 7 6 16 3.93903 0.00001
96 Torsion 9 7 8 13 -4.48591 -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 Mon Oct 30 12:51:29 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe0-C7H5N3O6-74010.movecs
number of processors used: 6
processor grid : 6 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 = PBE0 (White and Bird) parameterization
- HFX relaxed
- HFX restricted orbitals : 1 2 3 4 5 6 7 8 9 10
- HFX restricted orbitals : 11 12 13 14 15 16 17 18 19 20
- HFX restricted orbitals : 21 22 23 24 25 26 27 28 29 30
- HFX restricted orbitals : 31 32 33 34 35 36 37 38 39 40
- HFX restricted orbitals : 41 42
- HFX free-space coulomb solver
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
elements involved in the cluster:
1: 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
2: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
3: 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: 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
total charge: 0.000
atomic composition:
H : 5 C : 7 N : 3 O : 6
number of electrons: spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
number of orbitals : spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 47143 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 19288 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 Mon Oct 30 12:51:38 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1681609997E+03 -0.13464E-05 0.90813E-04
20 -0.1681610030E+03 -0.52788E-07 0.15635E-06
30 -0.1681610030E+03 -0.40921E-07 0.25125E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Mon Oct 30 15:06:10 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1681610030E+03 ( -0.80077E+01/ion)
total orbital energy: -0.5473477338E+02 ( -0.13032E+01/electron)
hartree energy : 0.7099678791E+03 ( 0.16904E+02/electron)
exc-corr energy : -0.3275531055E+02 ( -0.77989E+00/electron)
HF exchange energy : -0.9727291804E+01 ( -0.23160E+00/electron)
ion-ion energy : 0.5770392962E+03 ( 0.27478E+02/ion)
kinetic (planewave) : 0.1179382477E+03 ( 0.28081E+01/electron)
V_local (planewave) : -0.1525071801E+04 ( -0.36311E+02/electron)
V_nl (planewave) : -0.5552022467E+01 ( -0.13219E+00/electron)
V_Coul (planewave) : 0.1419935758E+04 ( 0.33808E+02/electron)
V_xc. (planewave) : -0.4253037196E+02 ( -0.10126E+01/electron)
K.S. HFX energy : -0.1945458361E+02 ( -0.46320E+00/electron)
Virial Coefficient : -0.1299141207E+01
orbital energies:
-0.3298920E+00 ( -8.977eV)
-0.3347890E+00 ( -9.110eV)
-0.3470823E+00 ( -9.445eV)
-0.3558866E+00 ( -9.684eV)
-0.3578250E+00 ( -9.737eV)
-0.3613381E+00 ( -9.833eV)
-0.3647721E+00 ( -9.926eV)
-0.3659582E+00 ( -9.958eV)
-0.3698096E+00 ( -10.063eV)
-0.3739191E+00 ( -10.175eV)
-0.3761066E+00 ( -10.234eV)
-0.4485814E+00 ( -12.207eV)
-0.4495116E+00 ( -12.232eV)
-0.4612124E+00 ( -12.550eV)
-0.4819117E+00 ( -13.114eV)
-0.4962283E+00 ( -13.503eV)
-0.5423854E+00 ( -14.759eV)
-0.5518130E+00 ( -15.016eV)
-0.5675749E+00 ( -15.445eV)
-0.5707491E+00 ( -15.531eV)
-0.5823781E+00 ( -15.847eV)
-0.5862714E+00 ( -15.953eV)
-0.5927573E+00 ( -16.130eV)
-0.6007842E+00 ( -16.348eV)
-0.6066563E+00 ( -16.508eV)
-0.6215292E+00 ( -16.913eV)
-0.6276411E+00 ( -17.079eV)
-0.6524876E+00 ( -17.755eV)
-0.6564505E+00 ( -17.863eV)
-0.7351937E+00 ( -20.006eV)
-0.7784422E+00 ( -21.183eV)
-0.7918996E+00 ( -21.549eV)
-0.8259998E+00 ( -22.477eV)
-0.9071121E+00 ( -24.684eV)
-0.9120561E+00 ( -24.819eV)
-0.9972086E+00 ( -27.136eV)
-0.1138904E+01 ( -30.991eV)
-0.1142315E+01 ( -31.084eV)
-0.1142450E+01 ( -31.088eV)
-0.1318107E+01 ( -35.868eV)
-0.1321601E+01 ( -35.963eV)
-0.1321795E+01 ( -35.968eV)
Total PSPW energy : -0.1681610030E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.0107, 0.0056, -0.0168 )
spin down ( 0.0107, 0.0056, -0.0168 )
total ( 0.0107, 0.0056, -0.0168 )
ionic ( 0.0145, 0.0059, -0.0231 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.3204, 0.0246, -0.5304 ) au
|mu| = 0.6202 au, 1.5763 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe0-C7H5N3O6-74010.movecs
== Timing ==
cputime in seconds
prologue : 0.805343E+01
main loop : 0.807263E+04
epilogue : 0.167944E+01
total : 0.808236E+04
cputime/step: 0.164747E+03 ( 49 evalulations, 21 linesearches)
Time spent doing total step percent
total time : 0.808236E+04 0.164946E+03 100.0 %
i/o time : 0.224798E+01 0.458772E-01 0.0 %
FFTs : 0.736901E+04 0.150388E+03 91.2 %
dot products : 0.745451E+01 0.152133E+00 0.1 %
geodesic : 0.141418E+02 0.288608E+00 0.2 %
fmf_dgemm : 0.114955E+02 0.234601E+00 0.1 %
m_diagonalize : 0.134652E-01 0.274799E-03 0.0 %
exchange correlation : 0.695851E+01 0.142010E+00 0.1 %
local pseudopotentials : 0.732964E+00 0.149584E-01 0.0 %
non-local pseudopotentials : 0.182487E+02 0.372423E+00 0.2 %
structure factors : 0.264801E+00 0.540410E-02 0.0 %
phase factors : 0.729561E-04 0.148890E-05 0.0 %
masking and packing : 0.577145E+01 0.117785E+00 0.1 %
queue fft : 0.353541E+02 0.721512E+00 0.4 %
queue fft (serial) : 0.151040E+02 0.308245E+00 0.2 %
queue fft (message passing): 0.195324E+02 0.398620E+00 0.2 %
HFX potential : 0.797750E+04 0.162806E+03 98.7 %
non-local psp FFM : 0.527433E+01 0.107639E+00 0.1 %
non-local psp FMF : 0.125845E+02 0.256826E+00 0.2 %
non-local psp FFM A : 0.267120E+00 0.545142E-02 0.0 %
non-local psp FFM B : 0.399668E+01 0.815649E-01 0.0 %
== HFX Counters ==
HFX Evalulations = 49
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Mon Oct 30 15:06:12 2017 <<<
Line search:
step= 0.90 grad=-1.1D-06 hess= 7.1D-07 energy= -168.161003 mode=downhill
new step= 0.76 predicted energy= -168.161003
--------
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 H 1.0000 1.06690628 -0.02867290 2.29410093
2 C 6.0000 0.55923298 -0.01747460 1.35924798
3 C 6.0000 -0.80485926 0.02593035 1.30201606
4 C 6.0000 -1.46454994 0.07765546 0.10696337
5 H 1.0000 -2.52602738 0.13997551 0.07145298
6 C 6.0000 -0.72293983 0.05181884 -1.04357771
7 C 6.0000 0.66295662 -0.00790478 -1.07274511
8 C 6.0000 1.25569185 -0.04484051 0.18144976
9 C 6.0000 1.44592281 0.04798167 -2.33247690
10 H 1.0000 1.63022485 -0.94414124 -2.70211686
11 H 1.0000 0.91467674 0.58134656 -3.09324621
12 H 1.0000 2.39675669 0.51350559 -2.17475930
13 N 7.0000 2.71232146 -0.12818640 0.31618096
14 O 8.0000 3.21358594 0.51707025 1.20205136
15 O 8.0000 3.29599680 -0.85510466 -0.44857942
16 N 7.0000 -1.49496397 0.08963424 -2.28899663
17 O 8.0000 -2.45137073 0.82256202 -2.31040237
18 O 8.0000 -1.13409457 -0.63044397 -3.18617165
19 N 7.0000 -1.57325247 0.03035451 2.54692252
20 O 8.0000 -0.94753656 0.00470541 3.57680514
21 O 8.0000 -2.77433490 0.05894437 2.45026488
Atomic Mass
-----------
H 1.007825
C 12.000000
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1113.8388720072
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.3741118588 0.6528924555 -0.5835705193
****************************************************
* *
* 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 Mon Oct 30 15:06:12 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe0-C7H5N3O6-74010.movecs
number of processors used: 6
processor grid : 6 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 = PBE0 (White and Bird) parameterization
- HFX relaxed
- HFX restricted orbitals : 1 2 3 4 5 6 7 8 9 10
- HFX restricted orbitals : 11 12 13 14 15 16 17 18 19 20
- HFX restricted orbitals : 21 22 23 24 25 26 27 28 29 30
- HFX restricted orbitals : 31 32 33 34 35 36 37 38 39 40
- HFX restricted orbitals : 41 42
- HFX free-space coulomb solver
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
elements involved in the cluster:
1: 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
2: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
3: 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: 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
total charge: 0.000
atomic composition:
H : 5 C : 7 N : 3 O : 6
number of electrons: spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
number of orbitals : spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 47143 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 19288 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 Mon Oct 30 15:06:20 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1681610031E+03 -0.37737E-07 0.20663E-05
20 -0.1681610031E+03 -0.25236E-07 0.24511E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Mon Oct 30 16:20:28 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1681610031E+03 ( -0.80077E+01/ion)
total orbital energy: -0.5473477269E+02 ( -0.13032E+01/electron)
hartree energy : 0.7099675697E+03 ( 0.16904E+02/electron)
exc-corr energy : -0.3275530464E+02 ( -0.77989E+00/electron)
HF exchange energy : -0.9727289531E+01 ( -0.23160E+00/electron)
ion-ion energy : 0.5770389903E+03 ( 0.27478E+02/ion)
kinetic (planewave) : 0.1179382098E+03 ( 0.28081E+01/electron)
V_local (planewave) : -0.1525071166E+04 ( -0.36311E+02/electron)
V_nl (planewave) : -0.5552012488E+01 ( -0.13219E+00/electron)
V_Coul (planewave) : 0.1419935139E+04 ( 0.33808E+02/electron)
V_xc. (planewave) : -0.4253036406E+02 ( -0.10126E+01/electron)
K.S. HFX energy : -0.1945457906E+02 ( -0.46320E+00/electron)
Virial Coefficient : -0.1299141336E+01
orbital energies:
-0.3298946E+00 ( -8.977eV)
-0.3347864E+00 ( -9.110eV)
-0.3470871E+00 ( -9.445eV)
-0.3558832E+00 ( -9.684eV)
-0.3578228E+00 ( -9.737eV)
-0.3613414E+00 ( -9.833eV)
-0.3647745E+00 ( -9.926eV)
-0.3659573E+00 ( -9.958eV)
-0.3698078E+00 ( -10.063eV)
-0.3739189E+00 ( -10.175eV)
-0.3761080E+00 ( -10.235eV)
-0.4485798E+00 ( -12.207eV)
-0.4495107E+00 ( -12.232eV)
-0.4612069E+00 ( -12.550eV)
-0.4819163E+00 ( -13.114eV)
-0.4962262E+00 ( -13.503eV)
-0.5423860E+00 ( -14.759eV)
-0.5518118E+00 ( -15.016eV)
-0.5675778E+00 ( -15.445eV)
-0.5707482E+00 ( -15.531eV)
-0.5823762E+00 ( -15.847eV)
-0.5862748E+00 ( -15.953eV)
-0.5927589E+00 ( -16.130eV)
-0.6007868E+00 ( -16.348eV)
-0.6066547E+00 ( -16.508eV)
-0.6215282E+00 ( -16.913eV)
-0.6276434E+00 ( -17.079eV)
-0.6524873E+00 ( -17.755eV)
-0.6564502E+00 ( -17.863eV)
-0.7351900E+00 ( -20.006eV)
-0.7784454E+00 ( -21.183eV)
-0.7918995E+00 ( -21.549eV)
-0.8259966E+00 ( -22.477eV)
-0.9071123E+00 ( -24.684eV)
-0.9120555E+00 ( -24.818eV)
-0.9972091E+00 ( -27.136eV)
-0.1138908E+01 ( -30.992eV)
-0.1142314E+01 ( -31.084eV)
-0.1142447E+01 ( -31.088eV)
-0.1318108E+01 ( -35.868eV)
-0.1321601E+01 ( -35.963eV)
-0.1321794E+01 ( -35.968eV)
Total PSPW energy : -0.1681610031E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.0106, 0.0056, -0.0168 )
spin down ( 0.0106, 0.0056, -0.0168 )
total ( 0.0106, 0.0056, -0.0168 )
ionic ( 0.0145, 0.0059, -0.0231 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.3203, 0.0248, -0.5300 ) au
|mu| = 0.6198 au, 1.5753 Debye
Translation force removed: ( -0.00004 0.00000 0.00001)
============= Ion Gradients =================
Ion Forces:
1 H ( -0.000006 -0.000041 -0.000011 )
2 C ( 0.000009 -0.000062 -0.000002 )
3 C ( 0.000075 -0.000024 -0.000043 )
4 C ( -0.000001 0.000033 -0.000022 )
5 H ( 0.000031 0.000007 0.000018 )
6 C ( 0.000085 0.000084 0.000096 )
7 C ( -0.000023 0.000002 0.000042 )
8 C ( -0.000053 -0.000080 -0.000144 )
9 C ( 0.000056 0.000000 -0.000113 )
10 H ( -0.000013 0.000004 0.000014 )
11 H ( -0.000025 0.000022 0.000005 )
12 H ( -0.000038 0.000008 0.000004 )
13 N ( 0.000070 0.000013 -0.000065 )
14 O ( 0.000007 -0.000015 0.000052 )
15 O ( -0.000004 0.000011 0.000060 )
16 N ( -0.000079 -0.000045 0.000045 )
17 O ( 0.000003 0.000038 0.000018 )
18 O ( -0.000081 0.000053 -0.000011 )
19 N ( 0.000029 0.000043 0.000027 )
20 O ( -0.000020 -0.000050 0.000003 )
21 O ( -0.000028 -0.000011 0.000007 )
C.O.M. ( 0.000000 0.000000 0.000000 )
===============================================
|F| = 0.368916E-03
|F|/nion = 0.175674E-04
max|Fatom|= 0.173206E-03 ( 0.009eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe0-C7H5N3O6-74010.movecs
== Timing ==
cputime in seconds
prologue : 0.793687E+01
main loop : 0.445028E+04
epilogue : 0.166324E+01
total : 0.445988E+04
cputime/step: 0.164825E+03 ( 27 evalulations, 11 linesearches)
Time spent doing total step percent
total time : 0.445989E+04 0.165181E+03 100.0 %
i/o time : 0.218319E+01 0.808589E-01 0.0 %
FFTs : 0.406117E+04 0.150414E+03 91.1 %
dot products : 0.504349E+01 0.186796E+00 0.1 %
geodesic : 0.731214E+01 0.270820E+00 0.2 %
fmf_dgemm : 0.576552E+01 0.213538E+00 0.1 %
m_diagonalize : 0.717449E-02 0.265722E-03 0.0 %
exchange correlation : 0.387633E+01 0.143568E+00 0.1 %
local pseudopotentials : 0.137764E+01 0.510237E-01 0.0 %
non-local pseudopotentials : 0.106774E+02 0.395460E+00 0.2 %
structure factors : 0.161850E+00 0.599444E-02 0.0 %
phase factors : 0.650883E-04 0.241068E-05 0.0 %
masking and packing : 0.352095E+01 0.130406E+00 0.1 %
queue fft : 0.193598E+02 0.717031E+00 0.4 %
queue fft (serial) : 0.760260E+01 0.281578E+00 0.2 %
queue fft (message passing): 0.113675E+02 0.421019E+00 0.3 %
HFX potential : 0.439645E+04 0.162831E+03 98.6 %
non-local psp FFM : 0.291642E+01 0.108016E+00 0.1 %
non-local psp FMF : 0.689937E+01 0.255532E+00 0.2 %
non-local psp FFM A : 0.146014E+00 0.540791E-02 0.0 %
non-local psp FFM B : 0.223085E+01 0.826240E-01 0.1 %
== HFX Counters ==
HFX Evalulations = 27
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Mon Oct 30 16:20:32 2017 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 13 -168.16100311 -4.8D-07 0.00013 0.00004 0.00069 0.00206 284488.3
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 1.06386 0.00001
2 Stretch 2 3 1.36598 0.00004
3 Stretch 2 8 1.36858 -0.00002
4 Stretch 3 4 1.36602 0.00008
5 Stretch 3 19 1.46296 -0.00004
6 Stretch 4 5 1.06390 0.00003
7 Stretch 4 6 1.36909 0.00008
8 Stretch 6 7 1.38749 -0.00005
9 Stretch 6 16 1.46578 -0.00004
10 Stretch 7 8 1.38770 -0.00001
11 Stretch 7 9 1.48428 -0.00006
12 Stretch 8 13 1.46522 -0.00007
13 Stretch 9 10 1.07467 0.00000
14 Stretch 9 11 1.07027 -0.00000
15 Stretch 9 12 1.07036 0.00002
16 Stretch 13 14 1.20515 -0.00005
17 Stretch 13 15 1.20580 0.00007
18 Stretch 16 17 1.20514 0.00000
19 Stretch 16 18 1.20568 0.00002
20 Stretch 19 20 1.20534 0.00002
21 Stretch 19 21 1.20530 -0.00004
22 Bend 1 2 3 120.90985 0.00001
23 Bend 1 2 8 120.87616 -0.00000
24 Bend 2 3 4 121.34011 -0.00002
25 Bend 2 3 19 119.27156 -0.00005
26 Bend 2 8 7 124.04938 0.00003
27 Bend 2 8 13 115.33505 0.00009
28 Bend 3 2 8 118.21395 -0.00001
29 Bend 3 4 5 120.88038 0.00002
30 Bend 3 4 6 118.22161 -0.00005
31 Bend 3 19 20 117.02378 -0.00003
32 Bend 3 19 21 117.07937 0.00001
33 Bend 4 3 19 119.38555 0.00006
34 Bend 4 6 7 124.02392 -0.00003
35 Bend 4 6 16 115.35600 0.00013
36 Bend 5 4 6 120.89763 0.00002
37 Bend 6 7 8 114.12896 0.00007
38 Bend 6 7 9 122.89637 -0.00003
39 Bend 6 16 17 116.66501 0.00003
40 Bend 6 16 18 117.33554 -0.00005
41 Bend 7 6 16 120.62001 -0.00010
42 Bend 7 8 13 120.61404 -0.00012
43 Bend 7 9 10 110.34230 0.00001
44 Bend 7 9 11 111.11330 0.00000
45 Bend 7 9 12 111.09511 0.00001
46 Bend 8 7 9 122.87115 -0.00004
47 Bend 8 13 14 116.78427 0.00004
48 Bend 8 13 15 117.20607 -0.00004
49 Bend 10 9 11 107.49983 -0.00001
50 Bend 10 9 12 107.44876 -0.00001
51 Bend 11 9 12 109.20419 -0.00001
52 Bend 14 13 15 125.99033 0.00001
53 Bend 17 16 18 125.98253 0.00002
54 Bend 20 19 21 125.89685 0.00001
55 Torsion 1 2 3 4 178.18036 0.00001
56 Torsion 1 2 3 19 -1.20961 0.00000
57 Torsion 1 2 8 7 -178.77191 0.00000
58 Torsion 1 2 8 13 1.67750 0.00002
59 Torsion 2 3 4 5 -178.19512 0.00000
60 Torsion 2 3 4 6 1.58283 -0.00001
61 Torsion 2 3 19 20 0.53319 0.00002
62 Torsion 2 3 19 21 -179.44756 -0.00000
63 Torsion 2 8 7 6 -0.39445 -0.00001
64 Torsion 2 8 7 9 176.00131 -0.00001
65 Torsion 2 8 13 14 -39.28898 -0.00002
66 Torsion 2 8 13 15 139.20853 0.00001
67 Torsion 3 2 8 7 1.16435 0.00002
68 Torsion 3 2 8 13 -178.38624 0.00003
69 Torsion 3 4 6 7 -0.79780 0.00001
70 Torsion 3 4 6 16 179.10454 0.00001
71 Torsion 4 3 2 8 -1.75587 -0.00001
72 Torsion 4 3 19 20 -178.86885 0.00001
73 Torsion 4 3 19 21 1.15040 -0.00001
74 Torsion 4 6 7 8 0.20609 -0.00000
75 Torsion 4 6 7 9 -176.18864 -0.00000
76 Torsion 4 6 16 17 40.00070 -0.00001
77 Torsion 4 6 16 18 -138.59325 -0.00001
78 Torsion 5 4 3 19 1.19417 0.00001
79 Torsion 5 4 6 7 178.98011 0.00000
80 Torsion 5 4 6 16 -1.11755 0.00000
81 Torsion 6 4 3 19 -179.02788 -0.00000
82 Torsion 6 7 8 13 179.13358 -0.00003
83 Torsion 6 7 9 10 -92.14482 0.00001
84 Torsion 6 7 9 11 26.99498 0.00001
85 Torsion 6 7 9 12 148.79073 0.00001
86 Torsion 7 6 16 17 -140.09336 -0.00001
87 Torsion 7 6 16 18 41.31269 -0.00001
88 Torsion 7 8 13 14 141.14370 -0.00001
89 Torsion 7 8 13 15 -40.35880 0.00003
90 Torsion 8 2 3 19 178.85416 -0.00001
91 Torsion 8 7 6 16 -179.69136 -0.00000
92 Torsion 8 7 9 10 91.77313 0.00001
93 Torsion 8 7 9 11 -149.08706 0.00000
94 Torsion 8 7 9 12 -27.29132 0.00000
95 Torsion 9 7 6 16 3.91392 -0.00000
96 Torsion 9 7 8 13 -4.47067 -0.00003
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Mon Oct 30 16:20:32 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe0-C7H5N3O6-74010.movecs
number of processors used: 6
processor grid : 6 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 = PBE0 (White and Bird) parameterization
- HFX relaxed
- HFX restricted orbitals : 1 2 3 4 5 6 7 8 9 10
- HFX restricted orbitals : 11 12 13 14 15 16 17 18 19 20
- HFX restricted orbitals : 21 22 23 24 25 26 27 28 29 30
- HFX restricted orbitals : 31 32 33 34 35 36 37 38 39 40
- HFX restricted orbitals : 41 42
- HFX free-space coulomb solver
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
elements involved in the cluster:
1: 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
2: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
3: 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: 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
total charge: 0.000
atomic composition:
H : 5 C : 7 N : 3 O : 6
number of electrons: spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
number of orbitals : spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 47143 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 19288 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 Mon Oct 30 16:20:40 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1681609825E+03 -0.78675E-05 0.48592E-03
20 -0.1681610014E+03 -0.27517E-06 0.96776E-06
30 -0.1681610020E+03 -0.88530E-07 0.98376E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Mon Oct 30 18:51:39 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1681610020E+03 ( -0.80077E+01/ion)
total orbital energy: -0.5473484174E+02 ( -0.13032E+01/electron)
hartree energy : 0.7099511622E+03 ( 0.16904E+02/electron)
exc-corr energy : -0.3275532061E+02 ( -0.77989E+00/electron)
HF exchange energy : -0.9727299714E+01 ( -0.23160E+00/electron)
ion-ion energy : 0.5770226422E+03 ( 0.27477E+02/ion)
kinetic (planewave) : 0.1179383937E+03 ( 0.28081E+01/electron)
V_local (planewave) : -0.1525038526E+04 ( -0.36310E+02/electron)
V_nl (planewave) : -0.5552054049E+01 ( -0.13219E+00/electron)
V_Coul (planewave) : 0.1419902324E+04 ( 0.33807E+02/electron)
V_xc. (planewave) : -0.4253038060E+02 ( -0.10126E+01/electron)
K.S. HFX energy : -0.1945459943E+02 ( -0.46320E+00/electron)
Virial Coefficient : -0.1299141282E+01
orbital energies:
-0.3298626E+00 ( -8.976eV)
-0.3348253E+00 ( -9.111eV)
-0.3470460E+00 ( -9.444eV)
-0.3558996E+00 ( -9.685eV)
-0.3578256E+00 ( -9.737eV)
-0.3613314E+00 ( -9.832eV)
-0.3647614E+00 ( -9.926eV)
-0.3659612E+00 ( -9.958eV)
-0.3698060E+00 ( -10.063eV)
-0.3739280E+00 ( -10.175eV)
-0.3761039E+00 ( -10.234eV)
-0.4486046E+00 ( -12.207eV)
-0.4495533E+00 ( -12.233eV)
-0.4612593E+00 ( -12.552eV)
-0.4818939E+00 ( -13.113eV)
-0.4962561E+00 ( -13.504eV)
-0.5424031E+00 ( -14.760eV)
-0.5518366E+00 ( -15.016eV)
-0.5675579E+00 ( -15.444eV)
-0.5707275E+00 ( -15.530eV)
-0.5823798E+00 ( -15.847eV)
-0.5862309E+00 ( -15.952eV)
-0.5927472E+00 ( -16.130eV)
-0.6007624E+00 ( -16.348eV)
-0.6066740E+00 ( -16.509eV)
-0.6215273E+00 ( -16.913eV)
-0.6276299E+00 ( -17.079eV)
-0.6524919E+00 ( -17.755eV)
-0.6564417E+00 ( -17.863eV)
-0.7352581E+00 ( -20.008eV)
-0.7783915E+00 ( -21.181eV)
-0.7918852E+00 ( -21.548eV)
-0.8260348E+00 ( -22.478eV)
-0.9071113E+00 ( -24.684eV)
-0.9120580E+00 ( -24.819eV)
-0.9972299E+00 ( -27.136eV)
-0.1138861E+01 ( -30.990eV)
-0.1142323E+01 ( -31.084eV)
-0.1142437E+01 ( -31.088eV)
-0.1318093E+01 ( -35.867eV)
-0.1321617E+01 ( -35.963eV)
-0.1321792E+01 ( -35.968eV)
Total PSPW energy : -0.1681610020E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.0104, 0.0060, -0.0163 )
spin down ( 0.0104, 0.0060, -0.0163 )
total ( 0.0104, 0.0060, -0.0163 )
ionic ( 0.0142, 0.0063, -0.0227 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.3228, 0.0235, -0.5324 ) au
|mu| = 0.6231 au, 1.5835 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe0-C7H5N3O6-74010.movecs
== Timing ==
cputime in seconds
prologue : 0.800568E+01
main loop : 0.905985E+04
epilogue : 0.173608E+01
total : 0.906959E+04
cputime/step: 0.164725E+03 ( 55 evalulations, 24 linesearches)
Time spent doing total step percent
total time : 0.906960E+04 0.164902E+03 100.0 %
i/o time : 0.230169E+01 0.418489E-01 0.0 %
FFTs : 0.828597E+04 0.150654E+03 91.4 %
dot products : 0.794245E+01 0.144408E+00 0.1 %
geodesic : 0.161034E+02 0.292789E+00 0.2 %
fmf_dgemm : 0.133059E+02 0.241925E+00 0.1 %
m_diagonalize : 0.152035E-01 0.276427E-03 0.0 %
exchange correlation : 0.784511E+01 0.142638E+00 0.1 %
local pseudopotentials : 0.741989E+00 0.134907E-01 0.0 %
non-local pseudopotentials : 0.198121E+02 0.360219E+00 0.2 %
structure factors : 0.289029E+00 0.525508E-02 0.0 %
phase factors : 0.720024E-04 0.130913E-05 0.0 %
masking and packing : 0.658528E+01 0.119732E+00 0.1 %
queue fft : 0.395928E+02 0.719869E+00 0.4 %
queue fft (serial) : 0.161464E+02 0.293572E+00 0.2 %
queue fft (message passing): 0.226509E+02 0.411835E+00 0.2 %
HFX potential : 0.895352E+04 0.162791E+03 98.7 %
non-local psp FFM : 0.594077E+01 0.108014E+00 0.1 %
non-local psp FMF : 0.134467E+02 0.244486E+00 0.1 %
non-local psp FFM A : 0.298813E+00 0.543296E-02 0.0 %
non-local psp FFM B : 0.452301E+01 0.822365E-01 0.0 %
== HFX Counters ==
HFX Evalulations = 55
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Mon Oct 30 18:51:41 2017 <<<
Line search:
step= 1.00 grad=-1.7D-06 hess= 2.8D-06 energy= -168.161002 mode=bracket
new step= 0.30 predicted energy= -168.161003
--------
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 H 1.0000 1.06709980 -0.02871758 2.29388639
2 C 6.0000 0.55937803 -0.01753123 1.35907591
3 C 6.0000 -0.80470351 0.02586394 1.30199732
4 C 6.0000 -1.46439442 0.07765582 0.10701017
5 H 1.0000 -2.52585409 0.14004293 0.07155150
6 C 6.0000 -0.72285052 0.05180812 -1.04354689
7 C 6.0000 0.66303807 -0.00803581 -1.07293820
8 C 6.0000 1.25581765 -0.04486228 0.18123201
9 C 6.0000 1.44591906 0.04768580 -2.33275226
10 H 1.0000 1.63014484 -0.94454936 -2.70220582
11 H 1.0000 0.91466182 0.58096259 -3.09358624
12 H 1.0000 2.39678259 0.51317691 -2.17513761
13 N 7.0000 2.71246463 -0.12785340 0.31639964
14 O 8.0000 3.21314811 0.51756462 1.20251362
15 O 8.0000 3.29665666 -0.85480008 -0.44788464
16 N 7.0000 -1.49521946 0.08980688 -2.28874531
17 O 8.0000 -2.45144558 0.82296406 -2.30976716
18 O 8.0000 -1.13465358 -0.63003020 -3.18624786
19 N 7.0000 -1.57331492 0.03029811 2.54680248
20 O 8.0000 -0.94794247 0.00424621 3.57685772
21 O 8.0000 -2.77438931 0.05901966 2.44986900
Atomic Mass
-----------
H 1.007825
C 12.000000
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1113.8298615460
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.3676716074 0.6687681245 -0.5689968455
****************************************************
* *
* 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 Mon Oct 30 18:51:41 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe0-C7H5N3O6-74010.movecs
number of processors used: 6
processor grid : 6 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 = PBE0 (White and Bird) parameterization
- HFX relaxed
- HFX restricted orbitals : 1 2 3 4 5 6 7 8 9 10
- HFX restricted orbitals : 11 12 13 14 15 16 17 18 19 20
- HFX restricted orbitals : 21 22 23 24 25 26 27 28 29 30
- HFX restricted orbitals : 31 32 33 34 35 36 37 38 39 40
- HFX restricted orbitals : 41 42
- HFX free-space coulomb solver
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
elements involved in the cluster:
1: 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
2: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
3: 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: 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
total charge: 0.000
atomic composition:
H : 5 C : 7 N : 3 O : 6
number of electrons: spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
number of orbitals : spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 47143 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 19288 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 Mon Oct 30 18:51:49 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1681609938E+03 -0.39310E-05 0.23845E-03
20 -0.1681610029E+03 -0.11326E-06 0.43954E-06
30 -0.1681610030E+03 -0.83568E-07 0.33169E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Mon Oct 30 21:06:24 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1681610030E+03 ( -0.80077E+01/ion)
total orbital energy: -0.5473483174E+02 ( -0.13032E+01/electron)
hartree energy : 0.7099625887E+03 ( 0.16904E+02/electron)
exc-corr energy : -0.3275531142E+02 ( -0.77989E+00/electron)
HF exchange energy : -0.9727293500E+01 ( -0.23160E+00/electron)
ion-ion energy : 0.5770340641E+03 ( 0.27478E+02/ion)
kinetic (planewave) : 0.1179382891E+03 ( 0.28081E+01/electron)
V_local (planewave) : -0.1525061309E+04 ( -0.36311E+02/electron)
V_nl (planewave) : -0.5552031435E+01 ( -0.13219E+00/electron)
V_Coul (planewave) : 0.1419925177E+04 ( 0.33808E+02/electron)
V_xc. (planewave) : -0.4253037126E+02 ( -0.10126E+01/electron)
K.S. HFX energy : -0.1945458700E+02 ( -0.46320E+00/electron)
Virial Coefficient : -0.1299141568E+01
orbital energies:
-0.3298849E+00 ( -8.977eV)
-0.3347958E+00 ( -9.110eV)
-0.3470875E+00 ( -9.445eV)
-0.3558881E+00 ( -9.684eV)
-0.3578172E+00 ( -9.737eV)
-0.3613453E+00 ( -9.833eV)
-0.3647792E+00 ( -9.926eV)
-0.3659581E+00 ( -9.958eV)
-0.3698043E+00 ( -10.063eV)
-0.3739228E+00 ( -10.175eV)
-0.3761084E+00 ( -10.235eV)
-0.4485774E+00 ( -12.207eV)
-0.4495225E+00 ( -12.232eV)
-0.4612136E+00 ( -12.550eV)
-0.4819147E+00 ( -13.114eV)
-0.4962258E+00 ( -13.503eV)
-0.5423910E+00 ( -14.759eV)
-0.5518185E+00 ( -15.016eV)
-0.5675804E+00 ( -15.445eV)
-0.5707400E+00 ( -15.531eV)
-0.5823734E+00 ( -15.847eV)
-0.5862656E+00 ( -15.953eV)
-0.5927555E+00 ( -16.130eV)
-0.6007919E+00 ( -16.349eV)
-0.6066599E+00 ( -16.508eV)
-0.6215257E+00 ( -16.913eV)
-0.6276464E+00 ( -17.079eV)
-0.6524914E+00 ( -17.755eV)
-0.6564424E+00 ( -17.863eV)
-0.7352032E+00 ( -20.006eV)
-0.7784339E+00 ( -21.182eV)
-0.7918971E+00 ( -21.549eV)
-0.8260018E+00 ( -22.477eV)
-0.9071096E+00 ( -24.684eV)
-0.9120589E+00 ( -24.819eV)
-0.9972145E+00 ( -27.136eV)
-0.1138908E+01 ( -30.992eV)
-0.1142314E+01 ( -31.084eV)
-0.1142440E+01 ( -31.088eV)
-0.1318117E+01 ( -35.868eV)
-0.1321602E+01 ( -35.963eV)
-0.1321789E+01 ( -35.968eV)
Total PSPW energy : -0.1681610030E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.0106, 0.0057, -0.0167 )
spin down ( 0.0106, 0.0057, -0.0167 )
total ( 0.0106, 0.0057, -0.0167 )
ionic ( 0.0144, 0.0060, -0.0230 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.3202, 0.0248, -0.5297 ) au
|mu| = 0.6195 au, 1.5745 Debye
Translation force removed: ( -0.00004 0.00001 0.00001)
============= Ion Gradients =================
Ion Forces:
1 H ( 0.000008 -0.000041 -0.000006 )
2 C ( -0.000006 -0.000061 0.000049 )
3 C ( 0.000047 -0.000010 -0.000041 )
4 C ( -0.000010 0.000042 -0.000046 )
5 H ( 0.000044 0.000012 0.000008 )
6 C ( 0.000033 0.000065 0.000069 )
7 C ( -0.000054 0.000018 0.000066 )
8 C ( -0.000067 -0.000027 -0.000032 )
9 C ( 0.000049 0.000014 -0.000120 )
10 H ( -0.000009 0.000016 0.000001 )
11 H ( -0.000015 0.000024 0.000004 )
12 H ( -0.000017 0.000024 0.000003 )
13 N ( 0.000047 0.000023 -0.000017 )
14 O ( 0.000008 -0.000046 0.000014 )
15 O ( 0.000008 -0.000020 0.000019 )
16 N ( 0.000001 -0.000018 -0.000014 )
17 O ( -0.000006 0.000067 0.000024 )
18 O ( -0.000061 0.000068 0.000004 )
19 N ( -0.000005 -0.000012 0.000028 )
20 O ( 0.000025 -0.000092 -0.000008 )
21 O ( -0.000006 -0.000007 -0.000011 )
C.O.M. ( -0.000000 -0.000000 0.000000 )
===============================================
|F| = 0.302212E-03
|F|/nion = 0.143910E-04
max|Fatom|= 0.129918E-03 ( 0.007eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe0-C7H5N3O6-74010.movecs
== Timing ==
cputime in seconds
prologue : 0.726645E+01
main loop : 0.807682E+04
epilogue : 0.152979E+01
total : 0.808561E+04
cputime/step: 0.164833E+03 ( 49 evalulations, 21 linesearches)
Time spent doing total step percent
total time : 0.808562E+04 0.165013E+03 100.0 %
i/o time : 0.198226E+01 0.404542E-01 0.0 %
FFTs : 0.736935E+04 0.150395E+03 91.1 %
dot products : 0.733449E+01 0.149683E+00 0.1 %
geodesic : 0.141534E+02 0.288845E+00 0.2 %
fmf_dgemm : 0.119212E+02 0.243290E+00 0.1 %
m_diagonalize : 0.134821E-01 0.275145E-03 0.0 %
exchange correlation : 0.700239E+01 0.142906E+00 0.1 %
local pseudopotentials : 0.160821E+01 0.328206E-01 0.0 %
non-local pseudopotentials : 0.183986E+02 0.375481E+00 0.2 %
structure factors : 0.273187E+00 0.557525E-02 0.0 %
phase factors : 0.579347E-04 0.118234E-05 0.0 %
masking and packing : 0.633224E+01 0.129229E+00 0.1 %
queue fft : 0.352063E+02 0.718496E+00 0.4 %
queue fft (serial) : 0.145784E+02 0.297518E+00 0.2 %
queue fft (message passing): 0.199213E+02 0.406557E+00 0.2 %
HFX potential : 0.798076E+04 0.162873E+03 98.7 %
non-local psp FFM : 0.529272E+01 0.108015E+00 0.1 %
non-local psp FMF : 0.120676E+02 0.246277E+00 0.1 %
non-local psp FFM A : 0.262662E+00 0.536045E-02 0.0 %
non-local psp FFM B : 0.393439E+01 0.802937E-01 0.0 %
== HFX Counters ==
HFX Evalulations = 49
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Mon Oct 30 21:06:27 2017 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 14 -168.16100300 1.1D-07 0.00010 0.00002 0.00052 0.00131 301643.7
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 1.06385 0.00000
2 Stretch 2 3 1.36596 0.00004
3 Stretch 2 8 1.36861 0.00000
4 Stretch 3 4 1.36597 0.00002
5 Stretch 3 19 1.46298 -0.00000
6 Stretch 4 5 1.06388 0.00004
7 Stretch 4 6 1.36906 0.00007
8 Stretch 6 7 1.38749 0.00000
9 Stretch 6 16 1.46578 -0.00003
10 Stretch 7 8 1.38769 -0.00004
11 Stretch 7 9 1.48430 -0.00010
12 Stretch 8 13 1.46526 -0.00006
13 Stretch 9 10 1.07469 -0.00000
14 Stretch 9 11 1.07027 -0.00000
15 Stretch 9 12 1.07036 0.00001
16 Stretch 13 14 1.20517 -0.00001
17 Stretch 13 15 1.20576 0.00002
18 Stretch 16 17 1.20513 -0.00002
19 Stretch 16 18 1.20569 0.00003
20 Stretch 19 20 1.20531 -0.00000
21 Stretch 19 21 1.20532 -0.00002
22 Bend 1 2 3 120.90681 -0.00001
23 Bend 1 2 8 120.87450 -0.00001
24 Bend 2 3 4 121.33507 -0.00002
25 Bend 2 3 19 119.28734 0.00000
26 Bend 2 8 7 124.04921 0.00001
27 Bend 2 8 13 115.31644 0.00004
28 Bend 3 2 8 118.21865 0.00001
29 Bend 3 4 5 120.87913 0.00001
30 Bend 3 4 6 118.22281 -0.00003
31 Bend 3 19 20 117.03236 0.00001
32 Bend 3 19 21 117.07557 0.00001
33 Bend 4 3 19 119.37478 0.00002
34 Bend 4 6 7 124.03047 -0.00001
35 Bend 4 6 16 115.34245 0.00006
36 Bend 5 4 6 120.89768 0.00001
37 Bend 6 7 8 114.12169 0.00003
38 Bend 6 7 9 122.90127 0.00001
39 Bend 6 16 17 116.65985 0.00002
40 Bend 6 16 18 117.34253 -0.00003
41 Bend 7 6 16 120.62702 -0.00005
42 Bend 7 8 13 120.63287 -0.00006
43 Bend 7 9 10 110.33682 0.00001
44 Bend 7 9 11 111.11625 0.00000
45 Bend 7 9 12 111.09413 0.00000
46 Bend 8 7 9 122.87336 -0.00004
47 Bend 8 13 14 116.77559 0.00001
48 Bend 8 13 15 117.21483 -0.00002
49 Bend 10 9 11 107.50197 -0.00001
50 Bend 10 9 12 107.44938 -0.00001
51 Bend 11 9 12 109.20499 -0.00000
52 Bend 14 13 15 125.98975 0.00001
53 Bend 17 16 18 125.98115 0.00001
54 Bend 20 19 21 125.89206 -0.00001
55 Torsion 1 2 3 4 178.17626 0.00001
56 Torsion 1 2 3 19 -1.20997 0.00001
57 Torsion 1 2 8 7 -178.77668 0.00001
58 Torsion 1 2 8 13 1.66433 0.00001
59 Torsion 2 3 4 5 -178.19049 0.00000
60 Torsion 2 3 4 6 1.58707 -0.00002
61 Torsion 2 3 19 20 0.51093 0.00002
62 Torsion 2 3 19 21 -179.45474 0.00000
63 Torsion 2 8 7 6 -0.38206 -0.00002
64 Torsion 2 8 7 9 176.01088 -0.00002
65 Torsion 2 8 13 14 -39.27919 -0.00001
66 Torsion 2 8 13 15 139.19916 0.00001
67 Torsion 3 2 8 7 1.15756 0.00001
68 Torsion 3 2 8 13 -178.40143 0.00002
69 Torsion 3 4 6 7 -0.79568 0.00001
70 Torsion 3 4 6 16 179.10861 0.00002
71 Torsion 4 3 2 8 -1.75796 0.00000
72 Torsion 4 3 19 20 -178.88749 0.00003
73 Torsion 4 3 19 21 1.14685 0.00001
74 Torsion 4 6 7 8 0.19612 0.00000
75 Torsion 4 6 7 9 -176.19568 0.00001
76 Torsion 4 6 16 17 40.00738 -0.00001
77 Torsion 4 6 16 18 -138.60583 -0.00001
78 Torsion 5 4 3 19 1.19521 -0.00000
79 Torsion 5 4 6 7 178.98185 -0.00000
80 Torsion 5 4 6 16 -1.11387 -0.00000
81 Torsion 6 4 3 19 -179.02722 -0.00002
82 Torsion 6 7 8 13 179.15463 -0.00002
83 Torsion 6 7 9 10 -92.15089 0.00001
84 Torsion 6 7 9 11 26.98992 0.00001
85 Torsion 6 7 9 12 148.78807 0.00001
86 Torsion 7 6 16 17 -140.08480 -0.00000
87 Torsion 7 6 16 18 41.30199 -0.00001
88 Torsion 7 8 13 14 141.14547 -0.00001
89 Torsion 7 8 13 15 -40.37617 0.00001
90 Torsion 8 2 3 19 178.85580 0.00001
91 Torsion 8 7 6 16 -179.70335 -0.00000
92 Torsion 8 7 9 10 91.77057 0.00001
93 Torsion 8 7 9 11 -149.08862 0.00001
94 Torsion 8 7 9 12 -27.29048 0.00001
95 Torsion 9 7 6 16 3.90484 0.00000
96 Torsion 9 7 8 13 -4.45243 -0.00002
----------------------
Optimization converged
----------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 14 -168.16100300 1.1D-07 0.00010 0.00002 0.00052 0.00131 301643.7
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 1.06385 0.00000
2 Stretch 2 3 1.36596 0.00004
3 Stretch 2 8 1.36861 0.00000
4 Stretch 3 4 1.36597 0.00002
5 Stretch 3 19 1.46298 -0.00000
6 Stretch 4 5 1.06388 0.00004
7 Stretch 4 6 1.36906 0.00007
8 Stretch 6 7 1.38749 0.00000
9 Stretch 6 16 1.46578 -0.00003
10 Stretch 7 8 1.38769 -0.00004
11 Stretch 7 9 1.48430 -0.00010
12 Stretch 8 13 1.46526 -0.00006
13 Stretch 9 10 1.07469 -0.00000
14 Stretch 9 11 1.07027 -0.00000
15 Stretch 9 12 1.07036 0.00001
16 Stretch 13 14 1.20517 -0.00001
17 Stretch 13 15 1.20576 0.00002
18 Stretch 16 17 1.20513 -0.00002
19 Stretch 16 18 1.20569 0.00003
20 Stretch 19 20 1.20531 -0.00000
21 Stretch 19 21 1.20532 -0.00002
22 Bend 1 2 3 120.90681 -0.00001
23 Bend 1 2 8 120.87450 -0.00001
24 Bend 2 3 4 121.33507 -0.00002
25 Bend 2 3 19 119.28734 0.00000
26 Bend 2 8 7 124.04921 0.00001
27 Bend 2 8 13 115.31644 0.00004
28 Bend 3 2 8 118.21865 0.00001
29 Bend 3 4 5 120.87913 0.00001
30 Bend 3 4 6 118.22281 -0.00003
31 Bend 3 19 20 117.03236 0.00001
32 Bend 3 19 21 117.07557 0.00001
33 Bend 4 3 19 119.37478 0.00002
34 Bend 4 6 7 124.03047 -0.00001
35 Bend 4 6 16 115.34245 0.00006
36 Bend 5 4 6 120.89768 0.00001
37 Bend 6 7 8 114.12169 0.00003
38 Bend 6 7 9 122.90127 0.00001
39 Bend 6 16 17 116.65985 0.00002
40 Bend 6 16 18 117.34253 -0.00003
41 Bend 7 6 16 120.62702 -0.00005
42 Bend 7 8 13 120.63287 -0.00006
43 Bend 7 9 10 110.33682 0.00001
44 Bend 7 9 11 111.11625 0.00000
45 Bend 7 9 12 111.09413 0.00000
46 Bend 8 7 9 122.87336 -0.00004
47 Bend 8 13 14 116.77559 0.00001
48 Bend 8 13 15 117.21483 -0.00002
49 Bend 10 9 11 107.50197 -0.00001
50 Bend 10 9 12 107.44938 -0.00001
51 Bend 11 9 12 109.20499 -0.00000
52 Bend 14 13 15 125.98975 0.00001
53 Bend 17 16 18 125.98115 0.00001
54 Bend 20 19 21 125.89206 -0.00001
55 Torsion 1 2 3 4 178.17626 0.00001
56 Torsion 1 2 3 19 -1.20997 0.00001
57 Torsion 1 2 8 7 -178.77668 0.00001
58 Torsion 1 2 8 13 1.66433 0.00001
59 Torsion 2 3 4 5 -178.19049 0.00000
60 Torsion 2 3 4 6 1.58707 -0.00002
61 Torsion 2 3 19 20 0.51093 0.00002
62 Torsion 2 3 19 21 -179.45474 0.00000
63 Torsion 2 8 7 6 -0.38206 -0.00002
64 Torsion 2 8 7 9 176.01088 -0.00002
65 Torsion 2 8 13 14 -39.27919 -0.00001
66 Torsion 2 8 13 15 139.19916 0.00001
67 Torsion 3 2 8 7 1.15756 0.00001
68 Torsion 3 2 8 13 -178.40143 0.00002
69 Torsion 3 4 6 7 -0.79568 0.00001
70 Torsion 3 4 6 16 179.10861 0.00002
71 Torsion 4 3 2 8 -1.75796 0.00000
72 Torsion 4 3 19 20 -178.88749 0.00003
73 Torsion 4 3 19 21 1.14685 0.00001
74 Torsion 4 6 7 8 0.19612 0.00000
75 Torsion 4 6 7 9 -176.19568 0.00001
76 Torsion 4 6 16 17 40.00738 -0.00001
77 Torsion 4 6 16 18 -138.60583 -0.00001
78 Torsion 5 4 3 19 1.19521 -0.00000
79 Torsion 5 4 6 7 178.98185 -0.00000
80 Torsion 5 4 6 16 -1.11387 -0.00000
81 Torsion 6 4 3 19 -179.02722 -0.00002
82 Torsion 6 7 8 13 179.15463 -0.00002
83 Torsion 6 7 9 10 -92.15089 0.00001
84 Torsion 6 7 9 11 26.98992 0.00001
85 Torsion 6 7 9 12 148.78807 0.00001
86 Torsion 7 6 16 17 -140.08480 -0.00000
87 Torsion 7 6 16 18 41.30199 -0.00001
88 Torsion 7 8 13 14 141.14547 -0.00001
89 Torsion 7 8 13 15 -40.37617 0.00001
90 Torsion 8 2 3 19 178.85580 0.00001
91 Torsion 8 7 6 16 -179.70335 -0.00000
92 Torsion 8 7 9 10 91.77057 0.00001
93 Torsion 8 7 9 11 -149.08862 0.00001
94 Torsion 8 7 9 12 -27.29048 0.00001
95 Torsion 9 7 6 16 3.90484 0.00000
96 Torsion 9 7 8 13 -4.45243 -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 H 1.0000 1.06709980 -0.02871758 2.29388639
2 C 6.0000 0.55937803 -0.01753123 1.35907591
3 C 6.0000 -0.80470351 0.02586394 1.30199732
4 C 6.0000 -1.46439442 0.07765582 0.10701017
5 H 1.0000 -2.52585409 0.14004293 0.07155150
6 C 6.0000 -0.72285052 0.05180812 -1.04354689
7 C 6.0000 0.66303807 -0.00803581 -1.07293820
8 C 6.0000 1.25581765 -0.04486228 0.18123201
9 C 6.0000 1.44591906 0.04768580 -2.33275226
10 H 1.0000 1.63014484 -0.94454936 -2.70220582
11 H 1.0000 0.91466182 0.58096259 -3.09358624
12 H 1.0000 2.39678259 0.51317691 -2.17513761
13 N 7.0000 2.71246463 -0.12785340 0.31639964
14 O 8.0000 3.21314811 0.51756462 1.20251362
15 O 8.0000 3.29665666 -0.85480008 -0.44788464
16 N 7.0000 -1.49521946 0.08980688 -2.28874531
17 O 8.0000 -2.45144558 0.82296406 -2.30976716
18 O 8.0000 -1.13465358 -0.63003020 -3.18624786
19 N 7.0000 -1.57331492 0.03029811 2.54680248
20 O 8.0000 -0.94794247 0.00424621 3.57685772
21 O 8.0000 -2.77438931 0.05901966 2.44986900
Atomic Mass
-----------
H 1.007825
C 12.000000
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1113.8298615460
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.3676716074 0.6687681245 -0.5689968455
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 1.06385 -0.01411
2 Stretch 2 3 1.36596 -0.01570
3 Stretch 2 8 1.36861 -0.01569
4 Stretch 3 4 1.36597 -0.01564
5 Stretch 3 19 1.46298 -0.01467
6 Stretch 4 5 1.06388 -0.01410
7 Stretch 4 6 1.36906 -0.01532
8 Stretch 6 7 1.38749 -0.01583
9 Stretch 6 16 1.46578 -0.01544
10 Stretch 7 8 1.38769 -0.01567
11 Stretch 7 9 1.48430 -0.01947
12 Stretch 8 13 1.46526 -0.01598
13 Stretch 9 10 1.07469 -0.01456
14 Stretch 9 11 1.07027 -0.01513
15 Stretch 9 12 1.07036 -0.01505
16 Stretch 13 14 1.20517 -0.01638
17 Stretch 13 15 1.20576 -0.01619
18 Stretch 16 17 1.20513 -0.01644
19 Stretch 16 18 1.20569 -0.01627
20 Stretch 19 20 1.20531 -0.01640
21 Stretch 19 21 1.20532 -0.01657
22 Bend 1 2 3 120.90681 0.01311
23 Bend 1 2 8 120.87450 -0.06055
24 Bend 2 3 4 121.33507 -0.06142
25 Bend 2 3 19 119.28734 -0.01123
26 Bend 2 8 7 124.04921 -0.01528
27 Bend 2 8 13 115.31644 -0.08518
28 Bend 3 2 8 118.21865 0.04746
29 Bend 3 4 5 120.87913 -0.01690
30 Bend 3 4 6 118.22281 0.05510
31 Bend 3 19 20 117.03236 -0.12120
32 Bend 3 19 21 117.07557 -0.10707
33 Bend 4 3 19 119.37478 0.07172
34 Bend 4 6 7 124.03047 -0.03616
35 Bend 4 6 16 115.34245 -0.06176
36 Bend 5 4 6 120.89768 -0.03856
37 Bend 6 7 8 114.12169 0.00811
38 Bend 6 7 9 122.90127 0.01455
39 Bend 6 16 17 116.65985 -0.25845
40 Bend 6 16 18 117.34253 -0.00443
41 Bend 7 6 16 120.62702 0.09913
42 Bend 7 8 13 120.63287 0.10030
43 Bend 7 9 10 110.33682 -0.11284
44 Bend 7 9 11 111.11625 0.11155
45 Bend 7 9 12 111.09413 0.09254
46 Bend 8 7 9 122.87336 -0.01410
47 Bend 8 13 14 116.77559 -0.14273
48 Bend 8 13 15 117.21483 -0.13336
49 Bend 10 9 11 107.50197 -0.07143
50 Bend 10 9 12 107.44938 -0.11964
51 Bend 11 9 12 109.20499 0.08892
52 Bend 14 13 15 125.98975 0.27476
53 Bend 17 16 18 125.98115 0.26494
54 Bend 20 19 21 125.89206 0.22826
55 Torsion 1 2 3 4 178.17626 -0.28418
56 Torsion 1 2 3 19 -1.20997 -0.17330
57 Torsion 1 2 8 7 -178.77668 0.04212
58 Torsion 1 2 8 13 1.66433 0.06764
59 Torsion 2 3 4 5 -178.19049 0.29568
60 Torsion 2 3 4 6 1.58707 0.13036
61 Torsion 2 3 19 20 0.51093 0.92054
62 Torsion 2 3 19 21 -179.45474 0.94558
63 Torsion 2 8 7 6 -0.38206 0.32650
64 Torsion 2 8 7 9 176.01088 0.47287
65 Torsion 2 8 13 14 -39.27919 0.54124
66 Torsion 2 8 13 15 139.19916 0.49399
67 Torsion 3 2 8 7 1.15756 0.06436
68 Torsion 3 2 8 13 -178.40143 0.08988
69 Torsion 3 4 6 7 -0.79568 0.30847
70 Torsion 3 4 6 16 179.10861 0.62290
71 Torsion 4 3 2 8 -1.75796 -0.30636
72 Torsion 4 3 19 20 -178.88749 1.02988
73 Torsion 4 3 19 21 1.14685 1.05493
74 Torsion 4 6 7 8 0.19612 -0.51806
75 Torsion 4 6 7 9 -176.19568 -0.66326
76 Torsion 4 6 16 17 40.00738 0.17043
77 Torsion 4 6 16 18 -138.60583 0.08228
78 Torsion 5 4 3 19 1.19521 0.18430
79 Torsion 5 4 6 7 178.98185 0.14313
80 Torsion 5 4 6 16 -1.11387 0.45756
81 Torsion 6 4 3 19 -179.02722 0.01898
82 Torsion 6 7 8 13 179.15463 0.29893
83 Torsion 6 7 9 10 -92.15089 -0.08319
84 Torsion 6 7 9 11 26.98992 -0.17409
85 Torsion 6 7 9 12 148.78807 0.08000
86 Torsion 7 6 16 17 -140.08480 0.47268
87 Torsion 7 6 16 18 41.30199 0.38454
88 Torsion 7 8 13 14 141.14547 0.56630
89 Torsion 7 8 13 15 -40.37617 0.51904
90 Torsion 8 2 3 19 178.85580 -0.19548
91 Torsion 8 7 6 16 -179.70335 -0.84764
92 Torsion 8 7 9 10 91.77057 -0.24195
93 Torsion 8 7 9 11 -149.08862 -0.33284
94 Torsion 8 7 9 12 -27.29048 -0.07876
95 Torsion 9 7 6 16 3.90484 -0.99284
96 Torsion 9 7 8 13 -4.45243 0.44530
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 H | 2.01039 | 1.06385
3 C | 2 C | 2.58130 | 1.36596
4 C | 3 C | 2.58131 | 1.36597
5 H | 4 C | 2.01045 | 1.06388
6 C | 4 C | 2.58716 | 1.36906
7 C | 6 C | 2.62198 | 1.38749
8 C | 2 C | 2.58630 | 1.36861
8 C | 7 C | 2.62236 | 1.38769
9 C | 7 C | 2.80492 | 1.48430
10 H | 9 C | 2.03088 | 1.07469
11 H | 9 C | 2.02252 | 1.07027
12 H | 9 C | 2.02268 | 1.07036
13 N | 8 C | 2.76893 | 1.46526
14 O | 13 N | 2.27745 | 1.20517
15 O | 13 N | 2.27856 | 1.20576
16 N | 6 C | 2.76993 | 1.46578
17 O | 16 N | 2.27736 | 1.20513
18 O | 16 N | 2.27842 | 1.20569
19 N | 3 C | 2.76464 | 1.46298
20 O | 19 N | 2.27771 | 1.20531
21 O | 19 N | 2.27773 | 1.20532
------------------------------------------------------------------------------
number of included internuclear distances: 21
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
1 H | 2 C | 3 C | 120.91
1 H | 2 C | 8 C | 120.87
3 C | 2 C | 8 C | 118.22
2 C | 3 C | 4 C | 121.34
2 C | 3 C | 19 N | 119.29
4 C | 3 C | 19 N | 119.37
3 C | 4 C | 5 H | 120.88
3 C | 4 C | 6 C | 118.22
5 H | 4 C | 6 C | 120.90
4 C | 6 C | 7 C | 124.03
4 C | 6 C | 16 N | 115.34
7 C | 6 C | 16 N | 120.63
6 C | 7 C | 8 C | 114.12
6 C | 7 C | 9 C | 122.90
8 C | 7 C | 9 C | 122.87
2 C | 8 C | 7 C | 124.05
2 C | 8 C | 13 N | 115.32
7 C | 8 C | 13 N | 120.63
7 C | 9 C | 10 H | 110.34
7 C | 9 C | 11 H | 111.12
7 C | 9 C | 12 H | 111.09
10 H | 9 C | 11 H | 107.50
10 H | 9 C | 12 H | 107.45
11 H | 9 C | 12 H | 109.20
8 C | 13 N | 14 O | 116.78
8 C | 13 N | 15 O | 117.21
14 O | 13 N | 15 O | 125.99
6 C | 16 N | 17 O | 116.66
6 C | 16 N | 18 O | 117.34
17 O | 16 N | 18 O | 125.98
3 C | 19 N | 20 O | 117.03
3 C | 19 N | 21 O | 117.08
20 O | 19 N | 21 O | 125.89
------------------------------------------------------------------------------
number of included internuclear angles: 33
==============================================================================
Task times cpu: 267791.3s wall: 301643.6s
NWChem Input Module
-------------------
NWChem Nuclear Hessian and Frequency Analysis
---------------------------------------------
NWChem Finite-difference Hessian
--------------------------------
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Mon Oct 30 21:06:27 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe0-C7H5N3O6-74010.movecs
number of processors used: 6
processor grid : 6 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 = PBE0 (White and Bird) parameterization
- HFX relaxed
- HFX restricted orbitals : 1 2 3 4 5 6 7 8 9 10
- HFX restricted orbitals : 11 12 13 14 15 16 17 18 19 20
- HFX restricted orbitals : 21 22 23 24 25 26 27 28 29 30
- HFX restricted orbitals : 31 32 33 34 35 36 37 38 39 40
- HFX restricted orbitals : 41 42
- HFX free-space coulomb solver
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
elements involved in the cluster:
1: 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
2: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
3: 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: 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
total charge: 0.000
atomic composition:
H : 5 C : 7 N : 3 O : 6
number of electrons: spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
number of orbitals : spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 47143 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 19288 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 Mon Oct 30 21:06:35 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1681610030E+03 -0.34537E-07 0.12256E-10
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Mon Oct 30 21:20:18 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1681610030E+03 ( -0.80077E+01/ion)
total orbital energy: -0.5473482986E+02 ( -0.13032E+01/electron)
hartree energy : 0.7099625906E+03 ( 0.16904E+02/electron)
exc-corr energy : -0.3275531142E+02 ( -0.77989E+00/electron)
HF exchange energy : -0.9727293505E+01 ( -0.23160E+00/electron)
ion-ion energy : 0.5770340641E+03 ( 0.27478E+02/ion)
kinetic (planewave) : 0.1179382887E+03 ( 0.28081E+01/electron)
V_local (planewave) : -0.1525061310E+04 ( -0.36311E+02/electron)
V_nl (planewave) : -0.5552031353E+01 ( -0.13219E+00/electron)
V_Coul (planewave) : 0.1419925181E+04 ( 0.33808E+02/electron)
V_xc. (planewave) : -0.4253037125E+02 ( -0.10126E+01/electron)
K.S. HFX energy : -0.1945458701E+02 ( -0.46320E+00/electron)
Virial Coefficient : -0.1299141553E+01
orbital energies:
-0.3298850E+00 ( -8.977eV)
-0.3347958E+00 ( -9.110eV)
-0.3470874E+00 ( -9.445eV)
-0.3558880E+00 ( -9.684eV)
-0.3578171E+00 ( -9.737eV)
-0.3613454E+00 ( -9.833eV)
-0.3647792E+00 ( -9.926eV)
-0.3659581E+00 ( -9.958eV)
-0.3698043E+00 ( -10.063eV)
-0.3739228E+00 ( -10.175eV)
-0.3761085E+00 ( -10.235eV)
-0.4485773E+00 ( -12.207eV)
-0.4495224E+00 ( -12.232eV)
-0.4612136E+00 ( -12.550eV)
-0.4819147E+00 ( -13.114eV)
-0.4962258E+00 ( -13.503eV)
-0.5423910E+00 ( -14.759eV)
-0.5518185E+00 ( -15.016eV)
-0.5675804E+00 ( -15.445eV)
-0.5707399E+00 ( -15.531eV)
-0.5823733E+00 ( -15.847eV)
-0.5862656E+00 ( -15.953eV)
-0.5927555E+00 ( -16.130eV)
-0.6007919E+00 ( -16.349eV)
-0.6066598E+00 ( -16.508eV)
-0.6215256E+00 ( -16.913eV)
-0.6276464E+00 ( -17.079eV)
-0.6524914E+00 ( -17.755eV)
-0.6564424E+00 ( -17.863eV)
-0.7352032E+00 ( -20.006eV)
-0.7784339E+00 ( -21.182eV)
-0.7918970E+00 ( -21.549eV)
-0.8260017E+00 ( -22.477eV)
-0.9071096E+00 ( -24.684eV)
-0.9120588E+00 ( -24.819eV)
-0.9972145E+00 ( -27.136eV)
-0.1138908E+01 ( -30.992eV)
-0.1142314E+01 ( -31.084eV)
-0.1142440E+01 ( -31.088eV)
-0.1318117E+01 ( -35.868eV)
-0.1321602E+01 ( -35.963eV)
-0.1321789E+01 ( -35.968eV)
Total PSPW energy : -0.1681610030E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.0106, 0.0057, -0.0167 )
spin down ( 0.0106, 0.0057, -0.0167 )
total ( 0.0106, 0.0057, -0.0167 )
ionic ( 0.0144, 0.0060, -0.0230 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.3202, 0.0248, -0.5297 ) au
|mu| = 0.6195 au, 1.5745 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe0-C7H5N3O6-74010.movecs
== Timing ==
cputime in seconds
prologue : 0.767487E+01
main loop : 0.823421E+03
epilogue : 0.159786E+01
total : 0.832694E+03
cputime/step: 0.164684E+03 ( 5 evalulations, 1 linesearches)
Time spent doing total step percent
total time : 0.832698E+03 0.166540E+03 100.0 %
i/o time : 0.216394E+01 0.432788E+00 0.3 %
FFTs : 0.752688E+03 0.150538E+03 90.4 %
dot products : 0.862156E+00 0.172431E+00 0.1 %
geodesic : 0.622362E+00 0.124472E+00 0.1 %
fmf_dgemm : 0.461565E+00 0.923131E-01 0.1 %
m_diagonalize : 0.128722E-02 0.257444E-03 0.0 %
exchange correlation : 0.719912E+00 0.143982E+00 0.1 %
local pseudopotentials : 0.732730E+00 0.146546E+00 0.1 %
non-local pseudopotentials : 0.170580E+01 0.341161E+00 0.2 %
structure factors : 0.340080E-01 0.680160E-02 0.0 %
phase factors : 0.710477E-04 0.142095E-04 0.0 %
masking and packing : 0.788502E+00 0.157700E+00 0.1 %
queue fft : 0.351927E+01 0.703855E+00 0.4 %
queue fft (serial) : 0.127577E+01 0.255153E+00 0.2 %
queue fft (message passing): 0.217167E+01 0.434334E+00 0.3 %
HFX potential : 0.814132E+03 0.162826E+03 97.8 %
non-local psp FFM : 0.558397E+00 0.111679E+00 0.1 %
non-local psp FMF : 0.110953E+01 0.221907E+00 0.1 %
non-local psp FFM A : 0.241611E-01 0.483221E-02 0.0 %
non-local psp FFM B : 0.349697E+00 0.699393E-01 0.0 %
== HFX Counters ==
HFX Evalulations = 5
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Mon Oct 30 21:20:20 2017 <<<
Saving state for pspw with suffix hess
/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe0-C7H5N3O6-74010.movecs
initial hessian
zero matrix
atom: 1 xyz: 1(+) wall time: 302476.7 date: Mon Oct 30 21:20:20 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 21
Total PSPW energy : -0.1681609964E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1681609964E+03
== Timing ==
cputime in seconds
prologue : 0.797200E+01
main loop : 0.527278E+04
epilogue : 0.177254E+01
total : 0.528252E+04
cputime/step: 0.164774E+03 ( 32 evalulations, 14 linesearches)
== HFX Counters ==
HFX Evalulations = 32
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Mon Oct 30 22:48:25 2017 <<<
atom: 1 xyz: 1(-) wall time: 307761.4 date: Mon Oct 30 22:48:25 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 21
Total PSPW energy : -0.1681609971E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1681609971E+03
== Timing ==
cputime in seconds
prologue : 0.752037E+01
main loop : 0.527373E+04
epilogue : 0.165606E+01
total : 0.528291E+04
cputime/step: 0.164804E+03 ( 32 evalulations, 14 linesearches)
== HFX Counters ==
HFX Evalulations = 32
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Tue Oct 31 00:16:30 2017 <<<
atom: 1 xyz: 2(+) wall time: 313046.6 date: Tue Oct 31 00:16:30 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 21
Total PSPW energy : -0.1681610011E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1681610011E+03
== Timing ==
cputime in seconds
prologue : 0.791417E+01
main loop : 0.560465E+04
epilogue : 0.166448E+01
total : 0.561423E+04
cputime/step: 0.164843E+03 ( 34 evalulations, 15 linesearches)
== HFX Counters ==
HFX Evalulations = 34
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Tue Oct 31 01:50:06 2017 <<<
atom: 1 xyz: 2(-) wall time: 318663.0 date: Tue Oct 31 01:50:06 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 21
Total PSPW energy : -0.1681610018E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1681610018E+03
== Timing ==
cputime in seconds
prologue : 0.779355E+01
main loop : 0.560430E+04
epilogue : 0.201098E+01
total : 0.561411E+04
cputime/step: 0.164832E+03 ( 34 evalulations, 15 linesearches)
== HFX Counters ==
HFX Evalulations = 34
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Tue Oct 31 03:23:43 2017 <<<
atom: 1 xyz: 3(+) wall time: 324279.3 date: Tue Oct 31 03:23:43 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 21
Total PSPW energy : -0.1681609887E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1681609887E+03
== Timing ==
cputime in seconds
prologue : 0.730110E+01
main loop : 0.527375E+04
epilogue : 0.163729E+01
total : 0.528269E+04
cputime/step: 0.164805E+03 ( 32 evalulations, 14 linesearches)
== HFX Counters ==
HFX Evalulations = 32
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Tue Oct 31 04:51:47 2017 <<<
atom: 1 xyz: 3(-) wall time: 329564.1 date: Tue Oct 31 04:51:47 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 21
Total PSPW energy : -0.1681609883E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1681609883E+03
== Timing ==
cputime in seconds
prologue : 0.789855E+01
main loop : 0.527566E+04
epilogue : 0.160330E+01
total : 0.528516E+04
cputime/step: 0.164864E+03 ( 32 evalulations, 14 linesearches)
== HFX Counters ==
HFX Evalulations = 32
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Tue Oct 31 06:19:54 2017 <<<
atom: 2 xyz: 1(+) wall time: 334851.2 date: Tue Oct 31 06:19:54 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 21
Total PSPW energy : -0.1681609658E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1681609658E+03
== Timing ==
cputime in seconds
prologue : 0.806718E+01
main loop : 0.890034E+04
epilogue : 0.177460E+01
total : 0.891018E+04
cputime/step: 0.164821E+03 ( 54 evalulations, 24 linesearches)
== HFX Counters ==
HFX Evalulations = 54
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Tue Oct 31 08:48:27 2017 <<<
atom: 2 xyz: 1(-) wall time: 343763.6 date: Tue Oct 31 08:48:27 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 21
Total PSPW energy : -0.1681609660E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1681609660E+03
== Timing ==
cputime in seconds
prologue : 0.787215E+01
main loop : 0.857019E+04
epilogue : 0.169753E+01
total : 0.857976E+04
cputime/step: 0.164811E+03 ( 52 evalulations, 23 linesearches)
== HFX Counters ==
HFX Evalulations = 52
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Tue Oct 31 11:11:29 2017 <<<
atom: 2 xyz: 2(+) wall time: 352345.6 date: Tue Oct 31 11:11:29 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 21
Total PSPW energy : -0.1681609949E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1681609949E+03
== Timing ==
cputime in seconds
prologue : 0.794383E+01
main loop : 0.725162E+04
epilogue : 0.154749E+01
total : 0.726111E+04
cputime/step: 0.164809E+03 ( 44 evalulations, 20 linesearches)
== HFX Counters ==
HFX Evalulations = 44
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Tue Oct 31 13:12:32 2017 <<<
atom: 2 xyz: 2(-) wall time: 359609.1 date: Tue Oct 31 13:12:32 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 21
Total PSPW energy : -0.1681609960E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1681609960E+03
== Timing ==
cputime in seconds
prologue : 0.786642E+01
main loop : 0.725143E+04
epilogue : 0.158105E+01
total : 0.726088E+04
cputime/step: 0.164805E+03 ( 44 evalulations, 20 linesearches)
== HFX Counters ==
HFX Evalulations = 44
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Tue Oct 31 15:13:36 2017 <<<
atom: 2 xyz: 3(+) wall time: 366872.4 date: Tue Oct 31 15:13:36 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 21
Total PSPW energy : -0.1681609658E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1681609658E+03
== Timing ==
cputime in seconds
prologue : 0.786652E+01
main loop : 0.790948E+04
epilogue : 0.167160E+01
total : 0.791902E+04
cputime/step: 0.164781E+03 ( 48 evalulations, 21 linesearches)
== HFX Counters ==
HFX Evalulations = 48
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Tue Oct 31 17:25:37 2017 <<<
atom: 2 xyz: 3(-) wall time: 374794.0 date: Tue Oct 31 17:25:37 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 21
Total PSPW energy : -0.1681609647E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1681609647E+03
== Timing ==
cputime in seconds
prologue : 0.797985E+01
main loop : 0.791117E+04
epilogue : 0.167915E+01
total : 0.792083E+04
cputime/step: 0.164816E+03 ( 48 evalulations, 21 linesearches)
== HFX Counters ==
HFX Evalulations = 48
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Tue Oct 31 19:37:40 2017 <<<
atom: 3 xyz: 1(+) wall time: 382717.0 date: Tue Oct 31 19:37:40 2017
Fixed ion positions: 4 5 6 7 8 9 10 11 12 13
Fixed ion positions: 14 15 16 17 18 19 20 21
Total PSPW energy : -0.1681609661E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1681609661E+03
== Timing ==
cputime in seconds
prologue : 0.699919E+01
main loop : 0.922733E+04
epilogue : 0.179704E+01
total : 0.923613E+04
cputime/step: 0.164774E+03 ( 56 evalulations, 25 linesearches)
== HFX Counters ==
HFX Evalulations = 56
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Tue Oct 31 22:11:39 2017 <<<
atom: 3 xyz: 1(-) wall time: 391955.5 date: Tue Oct 31 22:11:39 2017
Fixed ion positions: 4 5 6 7 8 9 10 11 12 13
Fixed ion positions: 14 15 16 17 18 19 20 21
Total PSPW energy : -0.1681609661E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1681609661E+03
== Timing ==
cputime in seconds
prologue : 0.782945E+01
main loop : 0.922748E+04
epilogue : 0.163829E+01
total : 0.923695E+04
cputime/step: 0.164777E+03 ( 56 evalulations, 25 linesearches)
== HFX Counters ==
HFX Evalulations = 56
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Wed Nov 1 00:45:38 2017 <<<
atom: 3 xyz: 2(+) wall time: 401194.6 date: Wed Nov 1 00:45:38 2017
Fixed ion positions: 4 5 6 7 8 9 10 11 12 13
Fixed ion positions: 14 15 16 17 18 19 20 21
Total PSPW energy : -0.1681609954E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1681609954E+03
== Timing ==
cputime in seconds
prologue : 0.795748E+01
main loop : 0.823922E+04
epilogue : 0.270040E+01
total : 0.824988E+04
cputime/step: 0.164784E+03 ( 50 evalulations, 22 linesearches)
== HFX Counters ==
HFX Evalulations = 50
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Wed Nov 1 03:03:10 2017 <<<
atom: 3 xyz: 2(-) wall time: 409446.8 date: Wed Nov 1 03:03:10 2017
Fixed ion positions: 4 5 6 7 8 9 10 11 12 13
Fixed ion positions: 14 15 16 17 18 19 20 21
Total PSPW energy : -0.1681609954E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1681609954E+03
== Timing ==
cputime in seconds
prologue : 0.772294E+01
main loop : 0.823887E+04
epilogue : 0.189108E+01
total : 0.824848E+04
cputime/step: 0.164777E+03 ( 50 evalulations, 22 linesearches)
== HFX Counters ==
HFX Evalulations = 50
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Wed Nov 1 05:20:40 2017 <<<
atom: 3 xyz: 3(+) wall time: 417696.4 date: Wed Nov 1 05:20:40 2017
Fixed ion positions: 4 5 6 7 8 9 10 11 12 13
Fixed ion positions: 14 15 16 17 18 19 20 21
Total PSPW energy : -0.1681609706E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1681609706E+03
== Timing ==
cputime in seconds
prologue : 0.786991E+01
main loop : 0.856940E+04
epilogue : 0.174901E+01
total : 0.857902E+04
cputime/step: 0.164796E+03 ( 52 evalulations, 23 linesearches)
== HFX Counters ==
HFX Evalulations = 52
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Wed Nov 1 07:43:41 2017 <<<
atom: 3 xyz: 3(-) wall time: 426277.9 date: Wed Nov 1 07:43:41 2017
Fixed ion positions: 4 5 6 7 8 9 10 11 12 13
Fixed ion positions: 14 15 16 17 18 19 20 21
Total PSPW energy : -0.1681609708E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1681609708E+03
== Timing ==
cputime in seconds
prologue : 0.806818E+01
main loop : 0.857166E+04
epilogue : 0.176912E+01
total : 0.858150E+04
cputime/step: 0.164840E+03 ( 52 evalulations, 23 linesearches)
== HFX Counters ==
HFX Evalulations = 52
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Wed Nov 1 10:06:45 2017 <<<
atom: 4 xyz: 1(+) wall time: 434861.6 date: Wed Nov 1 10:06:45 2017
Fixed ion positions: 5 6 7 8 9 10 11 12 13 14
Fixed ion positions: 15 16 17 18 19 20 21
Total PSPW energy : -0.1681609644E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1681609644E+03
== Timing ==
cputime in seconds
prologue : 0.788225E+01
main loop : 0.791024E+04
epilogue : 0.166417E+01
total : 0.791979E+04
cputime/step: 0.164797E+03 ( 48 evalulations, 21 linesearches)
== HFX Counters ==
HFX Evalulations = 48
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Wed Nov 1 12:18:47 2017 <<<
atom: 4 xyz: 1(-) wall time: 442783.6 date: Wed Nov 1 12:18:47 2017
Fixed ion positions: 5 6 7 8 9 10 11 12 13 14
Fixed ion positions: 15 16 17 18 19 20 21
Total PSPW energy : -0.1681609648E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1681609648E+03
== Timing ==
cputime in seconds
prologue : 0.789275E+01
main loop : 0.791270E+04
epilogue : 0.160768E+01
total : 0.792221E+04
cputime/step: 0.164848E+03 ( 48 evalulations, 21 linesearches)
== HFX Counters ==
HFX Evalulations = 48
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Wed Nov 1 14:30:51 2017 <<<
atom: 4 xyz: 2(+) wall time: 450708.2 date: Wed Nov 1 14:30:51 2017
Fixed ion positions: 5 6 7 8 9 10 11 12 13 14
Fixed ion positions: 15 16 17 18 19 20 21
Total PSPW energy : -0.1681609958E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1681609958E+03
== Timing ==
cputime in seconds
prologue : 0.796591E+01
main loop : 0.725069E+04
epilogue : 0.162261E+01
total : 0.726028E+04
cputime/step: 0.164788E+03 ( 44 evalulations, 20 linesearches)
== HFX Counters ==
HFX Evalulations = 44
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Wed Nov 1 16:31:54 2017 <<<
atom: 4 xyz: 2(-) wall time: 457970.8 date: Wed Nov 1 16:31:54 2017
Fixed ion positions: 5 6 7 8 9 10 11 12 13 14
Fixed ion positions: 15 16 17 18 19 20 21
Total PSPW energy : -0.1681609950E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1681609950E+03
== Timing ==
cputime in seconds
prologue : 0.790847E+01
main loop : 0.725074E+04
epilogue : 0.166336E+01
total : 0.726032E+04
cputime/step: 0.164790E+03 ( 44 evalulations, 20 linesearches)
== HFX Counters ==
HFX Evalulations = 44
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Wed Nov 1 18:32:56 2017 <<<
atom: 4 xyz: 3(+) wall time: 465233.2 date: Wed Nov 1 18:32:57 2017
Fixed ion positions: 5 6 7 8 9 10 11 12 13 14
Fixed ion positions: 15 16 17 18 19 20 21
Total PSPW energy : -0.1681609668E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1681609668E+03
== Timing ==
cputime in seconds
prologue : 0.789276E+01
main loop : 0.922781E+04
epilogue : 0.159447E+01
total : 0.923730E+04
cputime/step: 0.164782E+03 ( 56 evalulations, 25 linesearches)
== HFX Counters ==
HFX Evalulations = 56
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Wed Nov 1 21:06:56 2017 <<<
atom: 4 xyz: 3(-) wall time: 474472.7 date: Wed Nov 1 21:06:56 2017
Fixed ion positions: 5 6 7 8 9 10 11 12 13 14
Fixed ion positions: 15 16 17 18 19 20 21
Total PSPW energy : -0.1681609674E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1681609674E+03
== Timing ==
cputime in seconds
prologue : 0.781598E+01
main loop : 0.923416E+04
epilogue : 0.179022E+01
total : 0.924376E+04
cputime/step: 0.164896E+03 ( 56 evalulations, 25 linesearches)
== HFX Counters ==
HFX Evalulations = 56
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Wed Nov 1 23:41:02 2017 <<<
atom: 5 xyz: 1(+) wall time: 483718.7 date: Wed Nov 1 23:41:02 2017
Fixed ion positions: 6 7 8 9 10 11 12 13 14 15
Fixed ion positions: 16 17 18 19 20 21
Total PSPW energy : -0.1681609847E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1681609847E+03
== Timing ==
cputime in seconds
prologue : 0.781987E+01
main loop : 0.527287E+04
epilogue : 0.170577E+01
total : 0.528239E+04
cputime/step: 0.164777E+03 ( 32 evalulations, 14 linesearches)
== HFX Counters ==
HFX Evalulations = 32
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Thu Nov 2 01:09:07 2017 <<<
atom: 5 xyz: 1(-) wall time: 489003.4 date: Thu Nov 2 01:09:07 2017
Fixed ion positions: 6 7 8 9 10 11 12 13 14 15
Fixed ion positions: 16 17 18 19 20 21
Total PSPW energy : -0.1681609853E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1681609853E+03
== Timing ==
cputime in seconds
prologue : 0.788466E+01
main loop : 0.527332E+04
epilogue : 0.167188E+01
total : 0.528288E+04
cputime/step: 0.164791E+03 ( 32 evalulations, 14 linesearches)
== HFX Counters ==
HFX Evalulations = 32
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Thu Nov 2 02:37:12 2017 <<<
atom: 5 xyz: 2(+) wall time: 494288.7 date: Thu Nov 2 02:37:12 2017
Fixed ion positions: 6 7 8 9 10 11 12 13 14 15
Fixed ion positions: 16 17 18 19 20 21
Total PSPW energy : -0.1681610016E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1681610016E+03
== Timing ==
cputime in seconds
prologue : 0.792447E+01
main loop : 0.560342E+04
epilogue : 0.164013E+01
total : 0.561299E+04
cputime/step: 0.164807E+03 ( 34 evalulations, 15 linesearches)
== HFX Counters ==
HFX Evalulations = 34
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Thu Nov 2 04:10:47 2017 <<<
atom: 5 xyz: 2(-) wall time: 499904.0 date: Thu Nov 2 04:10:47 2017
Fixed ion positions: 6 7 8 9 10 11 12 13 14 15
Fixed ion positions: 16 17 18 19 20 21
Total PSPW energy : -0.1681610013E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1681610013E+03
== Timing ==
cputime in seconds
prologue : 0.785382E+01
main loop : 0.560227E+04
epilogue : 0.161307E+01
total : 0.561174E+04
cputime/step: 0.164773E+03 ( 34 evalulations, 15 linesearches)
== HFX Counters ==
HFX Evalulations = 34
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Thu Nov 2 05:44:22 2017 <<<
atom: 5 xyz: 3(+) wall time: 505518.3 date: Thu Nov 2 05:44:22 2017
Fixed ion positions: 6 7 8 9 10 11 12 13 14 15
Fixed ion positions: 16 17 18 19 20 21
Total PSPW energy : -0.1681610004E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1681610004E+03
== Timing ==
cputime in seconds
prologue : 0.782648E+01
main loop : 0.494447E+04
epilogue : 0.178420E+01
total : 0.495408E+04
cputime/step: 0.164816E+03 ( 30 evalulations, 13 linesearches)
== HFX Counters ==
HFX Evalulations = 30
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Thu Nov 2 07:06:58 2017 <<<
atom: 5 xyz: 3(-) wall time: 510474.5 date: Thu Nov 2 07:06:58 2017
Fixed ion positions: 6 7 8 9 10 11 12 13 14 15
Fixed ion positions: 16 17 18 19 20 21
Total PSPW energy : -0.1681610000E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1681610000E+03
== Timing ==
cputime in seconds
prologue : 0.806019E+01
main loop : 0.494388E+04
epilogue : 0.177163E+01
total : 0.495372E+04
cputime/step: 0.164796E+03 ( 30 evalulations, 13 linesearches)
== HFX Counters ==
HFX Evalulations = 30
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Thu Nov 2 08:29:34 2017 <<<
atom: 6 xyz: 1(+) wall time: 515430.5 date: Thu Nov 2 08:29:34 2017
Fixed ion positions: 7 8 9 10 11 12 13 14 15 16
Fixed ion positions: 17 18 19 20 21
Total PSPW energy : -0.1681609690E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1681609690E+03
== Timing ==
cputime in seconds
prologue : 0.787949E+01
main loop : 0.939149E+04
epilogue : 0.180571E+01
total : 0.940117E+04
cputime/step: 0.164763E+03 ( 57 evalulations, 25 linesearches)
== HFX Counters ==
HFX Evalulations = 57
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Thu Nov 2 11:06:17 2017 <<<
atom: 6 xyz: 1(-) wall time: 524833.9 date: Thu Nov 2 11:06:17 2017
Fixed ion positions: 7 8 9 10 11 12 13 14 15 16
Fixed ion positions: 17 18 19 20 21
Total PSPW energy : -0.1681609691E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1681609691E+03
== Timing ==
cputime in seconds
prologue : 0.805275E+01
main loop : 0.939452E+04
epilogue : 0.174669E+01
total : 0.940432E+04
cputime/step: 0.164816E+03 ( 57 evalulations, 25 linesearches)
== HFX Counters ==
HFX Evalulations = 57
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Thu Nov 2 13:43:04 2017 <<<
atom: 6 xyz: 2(+) wall time: 534240.5 date: Thu Nov 2 13:43:04 2017
Fixed ion positions: 7 8 9 10 11 12 13 14 15 16
Fixed ion positions: 17 18 19 20 21
Total PSPW energy : -0.1681609949E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1681609949E+03
== Timing ==
cputime in seconds
prologue : 0.807123E+01
main loop : 0.791110E+04
epilogue : 0.191848E+01
total : 0.792109E+04
cputime/step: 0.164815E+03 ( 48 evalulations, 21 linesearches)
== HFX Counters ==
HFX Evalulations = 48
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Thu Nov 2 15:55:07 2017 <<<
atom: 6 xyz: 2(-) wall time: 542163.7 date: Thu Nov 2 15:55:07 2017
Fixed ion positions: 7 8 9 10 11 12 13 14 15 16
Fixed ion positions: 17 18 19 20 21
Total PSPW energy : -0.1681609936E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1681609936E+03
== Timing ==
cputime in seconds
prologue : 0.725505E+01
main loop : 0.791165E+04
epilogue : 0.160697E+01
total : 0.792051E+04
cputime/step: 0.164826E+03 ( 48 evalulations, 21 linesearches)
== HFX Counters ==
HFX Evalulations = 48
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Thu Nov 2 18:07:10 2017 <<<
atom: 6 xyz: 3(+) wall time: 550086.5 date: Thu Nov 2 18:07:10 2017
Fixed ion positions: 7 8 9 10 11 12 13 14 15 16
Fixed ion positions: 17 18 19 20 21
Total PSPW energy : -0.1681609724E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1681609724E+03
== Timing ==
cputime in seconds
prologue : 0.791033E+01
main loop : 0.857135E+04
epilogue : 0.162940E+01
total : 0.858089E+04
cputime/step: 0.164834E+03 ( 52 evalulations, 23 linesearches)
== HFX Counters ==
HFX Evalulations = 52
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Thu Nov 2 20:30:13 2017 <<<
atom: 6 xyz: 3(-) wall time: 558669.7 date: Thu Nov 2 20:30:13 2017
Fixed ion positions: 7 8 9 10 11 12 13 14 15 16
Fixed ion positions: 17 18 19 20 21
Total PSPW energy : -0.1681609711E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1681609711E+03
== Timing ==
cputime in seconds
prologue : 0.793284E+01
main loop : 0.857146E+04
epilogue : 0.180371E+01
total : 0.858120E+04
cputime/step: 0.164836E+03 ( 52 evalulations, 23 linesearches)
== HFX Counters ==
HFX Evalulations = 52
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Thu Nov 2 22:53:16 2017 <<<
atom: 7 xyz: 1(+) wall time: 567253.1 date: Thu Nov 2 22:53:16 2017
Fixed ion positions: 8 9 10 11 12 13 14 15 16 17
Fixed ion positions: 18 19 20 21
Total PSPW energy : -0.1681609697E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1681609697E+03
== Timing ==
cputime in seconds
prologue : 0.733126E+01
main loop : 0.856806E+04
epilogue : 0.176370E+01
total : 0.857716E+04
cputime/step: 0.164770E+03 ( 52 evalulations, 23 linesearches)
== HFX Counters ==
HFX Evalulations = 52
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Fri Nov 3 01:16:16 2017 <<<
atom: 7 xyz: 1(-) wall time: 575832.5 date: Fri Nov 3 01:16:16 2017
Fixed ion positions: 8 9 10 11 12 13 14 15 16 17
Fixed ion positions: 18 19 20 21
Total PSPW energy : -0.1681609710E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1681609710E+03
== Timing ==
cputime in seconds
prologue : 0.773526E+01
main loop : 0.856879E+04
epilogue : 0.170145E+01
total : 0.857823E+04
cputime/step: 0.164784E+03 ( 52 evalulations, 23 linesearches)
== HFX Counters ==
HFX Evalulations = 52
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Fri Nov 3 03:39:16 2017 <<<
atom: 7 xyz: 2(+) wall time: 584413.1 date: Fri Nov 3 03:39:16 2017
Fixed ion positions: 8 9 10 11 12 13 14 15 16 17
Fixed ion positions: 18 19 20 21
Total PSPW energy : -0.1681609937E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1681609937E+03
== Timing ==
cputime in seconds
prologue : 0.765187E+01
main loop : 0.725168E+04
epilogue : 0.162383E+01
total : 0.726095E+04
cputime/step: 0.164811E+03 ( 44 evalulations, 20 linesearches)
== HFX Counters ==
HFX Evalulations = 44
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Fri Nov 3 05:40:20 2017 <<<
atom: 7 xyz: 2(-) wall time: 591676.5 date: Fri Nov 3 05:40:20 2017
Fixed ion positions: 8 9 10 11 12 13 14 15 16 17
Fixed ion positions: 18 19 20 21
Total PSPW energy : -0.1681609932E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1681609932E+03
== Timing ==
cputime in seconds
prologue : 0.770194E+01
main loop : 0.725019E+04
epilogue : 0.177395E+01
total : 0.725966E+04
cputime/step: 0.164777E+03 ( 44 evalulations, 20 linesearches)
== HFX Counters ==
HFX Evalulations = 44
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Fri Nov 3 07:41:22 2017 <<<
atom: 7 xyz: 3(+) wall time: 598938.4 date: Fri Nov 3 07:41:22 2017
Fixed ion positions: 8 9 10 11 12 13 14 15 16 17
Fixed ion positions: 18 19 20 21
Total PSPW energy : -0.1681609708E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1681609708E+03
== Timing ==
cputime in seconds
prologue : 0.792241E+01
main loop : 0.791191E+04
epilogue : 0.175879E+01
total : 0.792159E+04
cputime/step: 0.164831E+03 ( 48 evalulations, 21 linesearches)
== HFX Counters ==
HFX Evalulations = 48
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Fri Nov 3 09:53:26 2017 <<<
atom: 7 xyz: 3(-) wall time: 606862.2 date: Fri Nov 3 09:53:26 2017
Fixed ion positions: 8 9 10 11 12 13 14 15 16 17
Fixed ion positions: 18 19 20 21
Total PSPW energy : -0.1681609695E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1681609695E+03
== Timing ==
cputime in seconds
prologue : 0.785533E+01
main loop : 0.791322E+04
epilogue : 0.179565E+01
total : 0.792287E+04
cputime/step: 0.164859E+03 ( 48 evalulations, 21 linesearches)
== HFX Counters ==
HFX Evalulations = 48
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Fri Nov 3 12:05:31 2017 <<<
atom: 8 xyz: 1(+) wall time: 614787.4 date: Fri Nov 3 12:05:31 2017
Fixed ion positions: 9 10 11 12 13 14 15 16 17 18
Fixed ion positions: 19 20 21
Total PSPW energy : -0.1681609733E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1681609733E+03
== Timing ==
cputime in seconds
prologue : 0.785007E+01
main loop : 0.791346E+04
epilogue : 0.169288E+01
total : 0.792300E+04
cputime/step: 0.164864E+03 ( 48 evalulations, 21 linesearches)
== HFX Counters ==
HFX Evalulations = 48
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Fri Nov 3 14:17:36 2017 <<<
atom: 8 xyz: 1(-) wall time: 622712.7 date: Fri Nov 3 14:17:36 2017
Fixed ion positions: 9 10 11 12 13 14 15 16 17 18
Fixed ion positions: 19 20 21
Total PSPW energy : -0.1681609754E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1681609754E+03
== Timing ==
cputime in seconds
prologue : 0.762695E+01
main loop : 0.791247E+04
epilogue : 0.161577E+01
total : 0.792172E+04
cputime/step: 0.164843E+03 ( 48 evalulations, 21 linesearches)
== HFX Counters ==
HFX Evalulations = 48
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Fri Nov 3 16:29:40 2017 <<<
atom: 8 xyz: 2(+) wall time: 630636.9 date: Fri Nov 3 16:29:40 2017
Fixed ion positions: 9 10 11 12 13 14 15 16 17 18
Fixed ion positions: 19 20 21
Total PSPW energy : -0.1681609940E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1681609940E+03
== Timing ==
cputime in seconds
prologue : 0.777405E+01
main loop : 0.790869E+04
epilogue : 0.168936E+01
total : 0.791815E+04
cputime/step: 0.164764E+03 ( 48 evalulations, 21 linesearches)
== HFX Counters ==
HFX Evalulations = 48
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Fri Nov 3 18:41:41 2017 <<<
atom: 8 xyz: 2(-) wall time: 638557.2 date: Fri Nov 3 18:41:41 2017
Fixed ion positions: 9 10 11 12 13 14 15 16 17 18
Fixed ion positions: 19 20 21
Total PSPW energy : -0.1681609949E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1681609949E+03
== Timing ==
cputime in seconds
prologue : 0.776751E+01
main loop : 0.823960E+04
epilogue : 0.180904E+01
total : 0.824917E+04
cputime/step: 0.164792E+03 ( 50 evalulations, 22 linesearches)
== HFX Counters ==
HFX Evalulations = 50
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Fri Nov 3 20:59:12 2017 <<<
atom: 8 xyz: 3(+) wall time: 646808.6 date: Fri Nov 3 20:59:12 2017
Fixed ion positions: 9 10 11 12 13 14 15 16 17 18
Fixed ion positions: 19 20 21
Total PSPW energy : -0.1681609660E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1681609660E+03
== Timing ==
cputime in seconds
prologue : 0.719235E+01
main loop : 0.955768E+04
epilogue : 0.175444E+01
total : 0.956662E+04
cputime/step: 0.164788E+03 ( 58 evalulations, 26 linesearches)
== HFX Counters ==
HFX Evalulations = 58
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Fri Nov 3 23:38:41 2017 <<<
atom: 8 xyz: 3(-) wall time: 656377.5 date: Fri Nov 3 23:38:41 2017
Fixed ion positions: 9 10 11 12 13 14 15 16 17 18
Fixed ion positions: 19 20 21
Total PSPW energy : -0.1681609666E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1681609666E+03
== Timing ==
cputime in seconds
prologue : 0.740447E+01
main loop : 0.955621E+04
epilogue : 0.166733E+01
total : 0.956528E+04
cputime/step: 0.164762E+03 ( 58 evalulations, 26 linesearches)
== HFX Counters ==
HFX Evalulations = 58
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Nov 4 02:18:08 2017 <<<
atom: 9 xyz: 1(+) wall time: 665945.1 date: Sat Nov 4 02:18:08 2017
Fixed ion positions: 10 11 12 13 14 15 16 17 18 19
Fixed ion positions: 20 21
Total PSPW energy : -0.1681609744E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1681609744E+03
== Timing ==
cputime in seconds
prologue : 0.784860E+01
main loop : 0.790900E+04
epilogue : 0.165467E+01
total : 0.791850E+04
cputime/step: 0.164771E+03 ( 48 evalulations, 21 linesearches)
== HFX Counters ==
HFX Evalulations = 48
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Nov 4 04:30:09 2017 <<<
atom: 9 xyz: 1(-) wall time: 673865.8 date: Sat Nov 4 04:30:09 2017
Fixed ion positions: 10 11 12 13 14 15 16 17 18 19
Fixed ion positions: 20 21
Total PSPW energy : -0.1681609746E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1681609746E+03
== Timing ==
cputime in seconds
prologue : 0.791864E+01
main loop : 0.791146E+04
epilogue : 0.276150E+01
total : 0.792214E+04
cputime/step: 0.164822E+03 ( 48 evalulations, 21 linesearches)
== HFX Counters ==
HFX Evalulations = 48
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Nov 4 06:42:14 2017 <<<
atom: 9 xyz: 2(+) wall time: 681790.3 date: Sat Nov 4 06:42:14 2017
Fixed ion positions: 10 11 12 13 14 15 16 17 18 19
Fixed ion positions: 20 21
Total PSPW energy : -0.1681609760E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1681609760E+03
== Timing ==
cputime in seconds
prologue : 0.786163E+01
main loop : 0.791025E+04
epilogue : 0.176192E+01
total : 0.791988E+04
cputime/step: 0.164797E+03 ( 48 evalulations, 21 linesearches)
== HFX Counters ==
HFX Evalulations = 48
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Nov 4 08:54:15 2017 <<<
atom: 9 xyz: 2(-) wall time: 689711.6 date: Sat Nov 4 08:54:15 2017
Fixed ion positions: 10 11 12 13 14 15 16 17 18 19
Fixed ion positions: 20 21
Total PSPW energy : -0.1681609755E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1681609755E+03
== Timing ==
cputime in seconds
prologue : 0.801568E+01
main loop : 0.791166E+04
epilogue : 0.163534E+01
total : 0.792131E+04
cputime/step: 0.164826E+03 ( 48 evalulations, 21 linesearches)
== HFX Counters ==
HFX Evalulations = 48
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Nov 4 11:06:18 2017 <<<
atom: 9 xyz: 3(+) wall time: 697635.2 date: Sat Nov 4 11:06:18 2017
Fixed ion positions: 10 11 12 13 14 15 16 17 18 19
Fixed ion positions: 20 21
Total PSPW energy : -0.1681609761E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1681609761E+03
== Timing ==
cputime in seconds
prologue : 0.779156E+01
main loop : 0.791178E+04
epilogue : 0.179184E+01
total : 0.792136E+04
cputime/step: 0.164829E+03 ( 48 evalulations, 21 linesearches)
== HFX Counters ==
HFX Evalulations = 48
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Nov 4 13:18:22 2017 <<<
atom: 9 xyz: 3(-) wall time: 705558.8 date: Sat Nov 4 13:18:22 2017
Fixed ion positions: 10 11 12 13 14 15 16 17 18 19
Fixed ion positions: 20 21
Total PSPW energy : -0.1681609779E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1681609779E+03
== Timing ==
cputime in seconds
prologue : 0.787745E+01
main loop : 0.791247E+04
epilogue : 0.178768E+01
total : 0.792214E+04
cputime/step: 0.164843E+03 ( 48 evalulations, 21 linesearches)
== HFX Counters ==
HFX Evalulations = 48
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Nov 4 15:30:27 2017 <<<
atom: 10 xyz: 1(+) wall time: 713483.3 date: Sat Nov 4 15:30:27 2017
Fixed ion positions: 11 12 13 14 15 16 17 18 19 20
Fixed ion positions: 21
Total PSPW energy : -0.1681609998E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1681609998E+03
== Timing ==
cputime in seconds
prologue : 0.794047E+01
main loop : 0.527362E+04
epilogue : 0.176643E+01
total : 0.528332E+04
cputime/step: 0.164800E+03 ( 32 evalulations, 14 linesearches)
== HFX Counters ==
HFX Evalulations = 32
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Nov 4 16:58:32 2017 <<<
atom: 10 xyz: 1(-) wall time: 718768.8 date: Sat Nov 4 16:58:32 2017
Fixed ion positions: 11 12 13 14 15 16 17 18 19 20
Fixed ion positions: 21
Total PSPW energy : -0.1681610008E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1681610008E+03
== Timing ==
cputime in seconds
prologue : 0.796420E+01
main loop : 0.527352E+04
epilogue : 0.161481E+01
total : 0.528310E+04
cputime/step: 0.164798E+03 ( 32 evalulations, 14 linesearches)
== HFX Counters ==
HFX Evalulations = 32
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Nov 4 18:26:37 2017 <<<
atom: 10 xyz: 2(+) wall time: 724054.2 date: Sat Nov 4 18:26:37 2017
Fixed ion positions: 11 12 13 14 15 16 17 18 19 20
Fixed ion positions: 21
Total PSPW energy : -0.1681609886E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1681609886E+03
== Timing ==
cputime in seconds
prologue : 0.759959E+01
main loop : 0.560328E+04
epilogue : 0.161968E+01
total : 0.561250E+04
cputime/step: 0.164802E+03 ( 34 evalulations, 15 linesearches)
== HFX Counters ==
HFX Evalulations = 34
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Nov 4 20:00:12 2017 <<<
atom: 10 xyz: 2(-) wall time: 729669.1 date: Sat Nov 4 20:00:12 2017
Fixed ion positions: 11 12 13 14 15 16 17 18 19 20
Fixed ion positions: 21
Total PSPW energy : -0.1681609880E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1681609880E+03
== Timing ==
cputime in seconds
prologue : 0.782160E+01
main loop : 0.560213E+04
epilogue : 0.183667E+01
total : 0.561179E+04
cputime/step: 0.164769E+03 ( 34 evalulations, 15 linesearches)
== HFX Counters ==
HFX Evalulations = 34
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Nov 4 21:33:47 2017 <<<
atom: 10 xyz: 3(+) wall time: 735283.2 date: Sat Nov 4 21:33:47 2017
Fixed ion positions: 11 12 13 14 15 16 17 18 19 20
Fixed ion positions: 21
Total PSPW energy : -0.1681609991E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1681609991E+03
== Timing ==
cputime in seconds
prologue : 0.778623E+01
main loop : 0.527267E+04
epilogue : 0.177661E+01
total : 0.528223E+04
cputime/step: 0.164771E+03 ( 32 evalulations, 14 linesearches)
== HFX Counters ==
HFX Evalulations = 32
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Nov 4 23:01:51 2017 <<<
atom: 10 xyz: 3(-) wall time: 740567.7 date: Sat Nov 4 23:01:51 2017
Fixed ion positions: 11 12 13 14 15 16 17 18 19 20
Fixed ion positions: 21
Total PSPW energy : -0.1681609986E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1681609986E+03
== Timing ==
cputime in seconds
prologue : 0.786125E+01
main loop : 0.527457E+04
epilogue : 0.171008E+01
total : 0.528414E+04
cputime/step: 0.164830E+03 ( 32 evalulations, 14 linesearches)
== HFX Counters ==
HFX Evalulations = 32
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sun Nov 5 00:29:57 2017 <<<
atom: 11 xyz: 1(+) wall time: 745854.1 date: Sun Nov 5 00:29:57 2017
Fixed ion positions: 12 13 14 15 16 17 18 19 20 21
Total PSPW energy : -0.1681609958E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1681609958E+03
== Timing ==
cputime in seconds
prologue : 0.762943E+01
main loop : 0.527450E+04
epilogue : 0.159337E+01
total : 0.528372E+04
cputime/step: 0.164828E+03 ( 32 evalulations, 14 linesearches)
== HFX Counters ==
HFX Evalulations = 32
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sun Nov 5 01:58:04 2017 <<<
atom: 11 xyz: 1(-) wall time: 751140.3 date: Sun Nov 5 01:58:04 2017
Fixed ion positions: 12 13 14 15 16 17 18 19 20 21
Total PSPW energy : -0.1681609970E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1681609970E+03
== Timing ==
cputime in seconds
prologue : 0.793802E+01
main loop : 0.527462E+04
epilogue : 0.179009E+01
total : 0.528434E+04
cputime/step: 0.164832E+03 ( 32 evalulations, 14 linesearches)
== HFX Counters ==
HFX Evalulations = 32
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sun Nov 5 02:26:10 2017 <<<
atom: 11 xyz: 2(+) wall time: 756427.1 date: Sun Nov 5 02:26:10 2017
Fixed ion positions: 12 13 14 15 16 17 18 19 20 21
Total PSPW energy : -0.1681609973E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1681609973E+03
== Timing ==
cputime in seconds
prologue : 0.793612E+01
main loop : 0.543879E+04
epilogue : 0.172458E+01
total : 0.544845E+04
cputime/step: 0.164812E+03 ( 33 evalulations, 14 linesearches)
== HFX Counters ==
HFX Evalulations = 33
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sun Nov 5 03:57:01 2017 <<<
atom: 11 xyz: 2(-) wall time: 761877.8 date: Sun Nov 5 03:57:01 2017
Fixed ion positions: 12 13 14 15 16 17 18 19 20 21
Total PSPW energy : -0.1681609968E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1681609968E+03
== Timing ==
cputime in seconds
prologue : 0.795146E+01
main loop : 0.527304E+04
epilogue : 0.175185E+01
total : 0.528274E+04
cputime/step: 0.164783E+03 ( 32 evalulations, 14 linesearches)
== HFX Counters ==
HFX Evalulations = 32
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sun Nov 5 05:25:06 2017 <<<
atom: 11 xyz: 3(+) wall time: 767162.8 date: Sun Nov 5 05:25:06 2017
Fixed ion positions: 12 13 14 15 16 17 18 19 20 21
Total PSPW energy : -0.1681609934E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1681609934E+03
== Timing ==
cputime in seconds
prologue : 0.741313E+01
main loop : 0.560313E+04
epilogue : 0.258689E+01
total : 0.561313E+04
cputime/step: 0.164798E+03 ( 34 evalulations, 15 linesearches)
== HFX Counters ==
HFX Evalulations = 34
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sun Nov 5 06:58:42 2017 <<<
atom: 11 xyz: 3(-) wall time: 772778.3 date: Sun Nov 5 06:58:42 2017
Fixed ion positions: 12 13 14 15 16 17 18 19 20 21
Total PSPW energy : -0.1681609929E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1681609929E+03
== Timing ==
cputime in seconds
prologue : 0.787379E+01
main loop : 0.560292E+04
epilogue : 0.174834E+01
total : 0.561255E+04
cputime/step: 0.164792E+03 ( 34 evalulations, 15 linesearches)
== HFX Counters ==
HFX Evalulations = 34
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sun Nov 5 08:32:16 2017 <<<
atom: 12 xyz: 1(+) wall time: 778392.3 date: Sun Nov 5 08:32:16 2017
Fixed ion positions: 13 14 15 16 17 18 19 20 21
Total PSPW energy : -0.1681609885E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1681609885E+03
== Timing ==
cputime in seconds
prologue : 0.723856E+01
main loop : 0.560302E+04
epilogue : 0.162049E+01
total : 0.561188E+04
cputime/step: 0.164795E+03 ( 34 evalulations, 15 linesearches)
== HFX Counters ==
HFX Evalulations = 34
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sun Nov 5 10:05:50 2017 <<<
atom: 12 xyz: 1(-) wall time: 784006.5 date: Sun Nov 5 10:05:50 2017
Fixed ion positions: 13 14 15 16 17 18 19 20 21
Total PSPW energy : -0.1681609895E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1681609895E+03
== Timing ==
cputime in seconds
prologue : 0.792227E+01
main loop : 0.560325E+04
epilogue : 0.176775E+01
total : 0.561294E+04
cputime/step: 0.164802E+03 ( 34 evalulations, 15 linesearches)
== HFX Counters ==
HFX Evalulations = 34
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sun Nov 5 11:39:25 2017 <<<
atom: 12 xyz: 2(+) wall time: 789621.6 date: Sun Nov 5 11:39:25 2017
Fixed ion positions: 13 14 15 16 17 18 19 20 21
Total PSPW energy : -0.1681609982E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1681609982E+03
== Timing ==
cputime in seconds
prologue : 0.776383E+01
main loop : 0.527262E+04
epilogue : 0.179899E+01
total : 0.528219E+04
cputime/step: 0.164769E+03 ( 32 evalulations, 14 linesearches)
== HFX Counters ==
HFX Evalulations = 32
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sun Nov 5 13:07:29 2017 <<<
atom: 12 xyz: 2(-) wall time: 794906.1 date: Sun Nov 5 13:07:29 2017
Fixed ion positions: 13 14 15 16 17 18 19 20 21
Total PSPW energy : -0.1681609977E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1681609977E+03
== Timing ==
cputime in seconds
prologue : 0.780891E+01
main loop : 0.527485E+04
epilogue : 0.196174E+01
total : 0.528462E+04
cputime/step: 0.164839E+03 ( 32 evalulations, 14 linesearches)
== HFX Counters ==
HFX Evalulations = 32
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sun Nov 5 14:35:36 2017 <<<
atom: 12 xyz: 3(+) wall time: 800193.0 date: Sun Nov 5 14:35:36 2017
Fixed ion positions: 13 14 15 16 17 18 19 20 21
Total PSPW energy : -0.1681610000E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1681610000E+03
== Timing ==
cputime in seconds
prologue : 0.796879E+01
main loop : 0.527329E+04
epilogue : 0.175744E+01
total : 0.528302E+04
cputime/step: 0.164790E+03 ( 32 evalulations, 14 linesearches)
== HFX Counters ==
HFX Evalulations = 32
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sun Nov 5 16:03:42 2017 <<<
atom: 12 xyz: 3(-) wall time: 805478.3 date: Sun Nov 5 16:03:42 2017
Fixed ion positions: 13 14 15 16 17 18 19 20 21
Total PSPW energy : -0.1681609995E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1681609995E+03
== Timing ==
cputime in seconds
prologue : 0.780000E+01
main loop : 0.527484E+04
epilogue : 0.161316E+01
total : 0.528425E+04
cputime/step: 0.164839E+03 ( 32 evalulations, 14 linesearches)
== HFX Counters ==
HFX Evalulations = 32
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sun Nov 5 17:31:48 2017 <<<
atom: 13 xyz: 1(+) wall time: 810764.8 date: Sun Nov 5 17:31:48 2017
Fixed ion positions: 14 15 16 17 18 19 20 21
Total PSPW energy : -0.1681609694E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1681609694E+03
== Timing ==
cputime in seconds
prologue : 0.771388E+01
main loop : 0.840343E+04
epilogue : 0.160905E+01
total : 0.841275E+04
cputime/step: 0.164773E+03 ( 51 evalulations, 22 linesearches)
== HFX Counters ==
HFX Evalulations = 51
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sun Nov 5 19:52:04 2017 <<<
atom: 13 xyz: 1(-) wall time: 819181.1 date: Sun Nov 5 19:52:04 2017
Fixed ion positions: 14 15 16 17 18 19 20 21
Total PSPW energy : -0.1681609691E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1681609691E+03
== Timing ==
cputime in seconds
prologue : 0.799647E+01
main loop : 0.840303E+04
epilogue : 0.176349E+01
total : 0.841279E+04
cputime/step: 0.164765E+03 ( 51 evalulations, 22 linesearches)
== HFX Counters ==
HFX Evalulations = 51
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sun Nov 5 22:12:20 2017 <<<
atom: 13 xyz: 2(+) wall time: 827596.4 date: Sun Nov 5 22:12:20 2017
Fixed ion positions: 14 15 16 17 18 19 20 21
Total PSPW energy : -0.1681609765E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1681609765E+03
== Timing ==
cputime in seconds
prologue : 0.802266E+01
main loop : 0.873409E+04
epilogue : 0.190938E+01
total : 0.874403E+04
cputime/step: 0.164794E+03 ( 53 evalulations, 23 linesearches)
== HFX Counters ==
HFX Evalulations = 53
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Mon Nov 6 00:38:06 2017 <<<
atom: 13 xyz: 2(-) wall time: 836342.7 date: Mon Nov 6 00:38:06 2017
Fixed ion positions: 14 15 16 17 18 19 20 21
Total PSPW energy : -0.1681609760E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1681609760E+03
== Timing ==
cputime in seconds
prologue : 0.788372E+01
main loop : 0.906182E+04
epilogue : 0.159367E+01
total : 0.907130E+04
cputime/step: 0.164760E+03 ( 55 evalulations, 24 linesearches)
== HFX Counters ==
HFX Evalulations = 55
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Mon Nov 6 03:09:20 2017 <<<
atom: 13 xyz: 3(+) wall time: 845416.4 date: Mon Nov 6 03:09:20 2017
Fixed ion positions: 14 15 16 17 18 19 20 21
Total PSPW energy : -0.1681609672E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1681609672E+03
== Timing ==
cputime in seconds
prologue : 0.776526E+01
main loop : 0.873869E+04
epilogue : 0.176292E+01
total : 0.874821E+04
cputime/step: 0.164881E+03 ( 53 evalulations, 23 linesearches)
== HFX Counters ==
HFX Evalulations = 53
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Mon Nov 6 05:35:10 2017 <<<
atom: 13 xyz: 3(-) wall time: 854167.0 date: Mon Nov 6 05:35:10 2017
Fixed ion positions: 14 15 16 17 18 19 20 21
Total PSPW energy : -0.1681609669E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1681609669E+03
== Timing ==
cputime in seconds
prologue : 0.782562E+01
main loop : 0.840632E+04
epilogue : 0.173287E+01
total : 0.841588E+04
cputime/step: 0.164830E+03 ( 51 evalulations, 22 linesearches)
== HFX Counters ==
HFX Evalulations = 51
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Mon Nov 6 07:55:28 2017 <<<
atom: 14 xyz: 1(+) wall time: 862585.2 date: Mon Nov 6 07:55:28 2017
Fixed ion positions: 15 16 17 18 19 20 21
Total PSPW energy : -0.1681609916E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1681609916E+03
== Timing ==
cputime in seconds
prologue : 0.786442E+01
main loop : 0.840322E+04
epilogue : 0.171099E+01
total : 0.841280E+04
cputime/step: 0.164769E+03 ( 51 evalulations, 22 linesearches)
== HFX Counters ==
HFX Evalulations = 51
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Mon Nov 6 10:15:44 2017 <<<
atom: 14 xyz: 1(-) wall time: 871000.3 date: Mon Nov 6 10:15:44 2017
Fixed ion positions: 15 16 17 18 19 20 21
Total PSPW energy : -0.1681609915E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1681609915E+03
== Timing ==
cputime in seconds
prologue : 0.793515E+01
main loop : 0.840408E+04
epilogue : 0.176950E+01
total : 0.841379E+04
cputime/step: 0.164786E+03 ( 51 evalulations, 22 linesearches)
== HFX Counters ==
HFX Evalulations = 51
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Mon Nov 6 12:36:00 2017 <<<
atom: 14 xyz: 2(+) wall time: 879416.3 date: Mon Nov 6 12:36:00 2017
Fixed ion positions: 15 16 17 18 19 20 21
Total PSPW energy : -0.1681609905E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1681609905E+03
== Timing ==
cputime in seconds
prologue : 0.798606E+01
main loop : 0.906262E+04
epilogue : 0.175552E+01
total : 0.907236E+04
cputime/step: 0.164775E+03 ( 55 evalulations, 24 linesearches)
== HFX Counters ==
HFX Evalulations = 55
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Mon Nov 6 15:07:14 2017 <<<
atom: 14 xyz: 2(-) wall time: 888491.1 date: Mon Nov 6 15:07:14 2017
Fixed ion positions: 15 16 17 18 19 20 21
Total PSPW energy : -0.1681609915E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1681609915E+03
== Timing ==
cputime in seconds
prologue : 0.791648E+01
main loop : 0.906507E+04
epilogue : 0.152761E+01
total : 0.907451E+04
cputime/step: 0.164819E+03 ( 55 evalulations, 24 linesearches)
== HFX Counters ==
HFX Evalulations = 55
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Mon Nov 6 17:38:31 2017 <<<
atom: 14 xyz: 3(+) wall time: 897567.9 date: Mon Nov 6 17:38:31 2017
Fixed ion positions: 15 16 17 18 19 20 21
Total PSPW energy : -0.1681609828E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1681609828E+03
== Timing ==
cputime in seconds
prologue : 0.788547E+01
main loop : 0.873452E+04
epilogue : 0.166046E+01
total : 0.874406E+04
cputime/step: 0.164802E+03 ( 53 evalulations, 23 linesearches)
== HFX Counters ==
HFX Evalulations = 53
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Mon Nov 6 20:04:18 2017 <<<
atom: 14 xyz: 3(-) wall time: 906314.3 date: Mon Nov 6 20:04:18 2017
Fixed ion positions: 15 16 17 18 19 20 21
Total PSPW energy : -0.1681609823E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1681609823E+03
== Timing ==
cputime in seconds
prologue : 0.782956E+01
main loop : 0.906284E+04
epilogue : 0.211666E+01
total : 0.907278E+04
cputime/step: 0.164779E+03 ( 55 evalulations, 24 linesearches)
== HFX Counters ==
HFX Evalulations = 55
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Mon Nov 6 22:35:33 2017 <<<
atom: 15 xyz: 1(+) wall time: 915389.4 date: Mon Nov 6 22:35:33 2017
Fixed ion positions: 16 17 18 19 20 21
Total PSPW energy : -0.1681609895E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1681609895E+03
== Timing ==
cputime in seconds
prologue : 0.785650E+01
main loop : 0.840942E+04
epilogue : 0.163946E+01
total : 0.841892E+04
cputime/step: 0.164891E+03 ( 51 evalulations, 22 linesearches)
== HFX Counters ==
HFX Evalulations = 51
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Tue Nov 7 00:55:54 2017 <<<
atom: 15 xyz: 1(-) wall time: 923810.3 date: Tue Nov 7 00:55:54 2017
Fixed ion positions: 16 17 18 19 20 21
Total PSPW energy : -0.1681609906E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1681609906E+03
== Timing ==
cputime in seconds
prologue : 0.779490E+01
main loop : 0.840350E+04
epilogue : 0.167657E+01
total : 0.841297E+04
cputime/step: 0.164775E+03 ( 51 evalulations, 22 linesearches)
== HFX Counters ==
HFX Evalulations = 51
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Tue Nov 7 03:16:09 2017 <<<
atom: 15 xyz: 2(+) wall time: 932225.7 date: Tue Nov 7 03:16:09 2017
Fixed ion positions: 16 17 18 19 20 21
Total PSPW energy : -0.1681609887E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1681609887E+03
== Timing ==
cputime in seconds
prologue : 0.787386E+01
main loop : 0.906175E+04
epilogue : 0.177829E+01
total : 0.907140E+04
cputime/step: 0.164759E+03 ( 55 evalulations, 24 linesearches)
== HFX Counters ==
HFX Evalulations = 55
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Tue Nov 7 05:47:23 2017 <<<
atom: 15 xyz: 2(-) wall time: 941299.4 date: Tue Nov 7 05:47:23 2017
Fixed ion positions: 16 17 18 19 20 21
Total PSPW energy : -0.1681609890E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1681609890E+03
== Timing ==
cputime in seconds
prologue : 0.803791E+01
main loop : 0.906136E+04
epilogue : 0.160116E+01
total : 0.907100E+04
cputime/step: 0.164752E+03 ( 55 evalulations, 24 linesearches)
== HFX Counters ==
HFX Evalulations = 55
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Tue Nov 7 08:18:36 2017 <<<
atom: 15 xyz: 3(+) wall time: 950372.6 date: Tue Nov 7 08:18:36 2017
Fixed ion positions: 16 17 18 19 20 21
Total PSPW energy : -0.1681609862E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1681609862E+03
== Timing ==
cputime in seconds
prologue : 0.737130E+01
main loop : 0.873504E+04
epilogue : 0.174773E+01
total : 0.874416E+04
cputime/step: 0.164812E+03 ( 53 evalulations, 23 linesearches)
== HFX Counters ==
HFX Evalulations = 53
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Tue Nov 7 10:44:23 2017 <<<
atom: 15 xyz: 3(-) wall time: 959119.2 date: Tue Nov 7 10:44:23 2017
Fixed ion positions: 16 17 18 19 20 21
Total PSPW energy : -0.1681609866E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1681609866E+03
== Timing ==
cputime in seconds
prologue : 0.713508E+01
main loop : 0.906135E+04
epilogue : 0.177895E+01
total : 0.907026E+04
cputime/step: 0.164752E+03 ( 55 evalulations, 24 linesearches)
== HFX Counters ==
HFX Evalulations = 55
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Tue Nov 7 13:15:35 2017 <<<
atom: 16 xyz: 1(+) wall time: 968191.7 date: Tue Nov 7 13:15:35 2017
Fixed ion positions: 17 18 19 20 21
Total PSPW energy : -0.1681609691E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1681609691E+03
== Timing ==
cputime in seconds
prologue : 0.733703E+01
main loop : 0.840232E+04
epilogue : 0.264019E+01
total : 0.841230E+04
cputime/step: 0.164751E+03 ( 51 evalulations, 22 linesearches)
== HFX Counters ==
HFX Evalulations = 51
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Tue Nov 7 15:35:50 2017 <<<
atom: 16 xyz: 1(-) wall time: 976606.4 date: Tue Nov 7 15:35:50 2017
Fixed ion positions: 17 18 19 20 21
Total PSPW energy : -0.1681609697E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1681609697E+03
== Timing ==
cputime in seconds
prologue : 0.771992E+01
main loop : 0.840480E+04
epilogue : 0.176216E+01
total : 0.841429E+04
cputime/step: 0.164800E+03 ( 51 evalulations, 22 linesearches)
== HFX Counters ==
HFX Evalulations = 51
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Tue Nov 7 17:56:06 2017 <<<
atom: 16 xyz: 2(+) wall time: 985022.2 date: Tue Nov 7 17:56:06 2017
Fixed ion positions: 17 18 19 20 21
Total PSPW energy : -0.1681609748E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1681609748E+03
== Timing ==
cputime in seconds
prologue : 0.793026E+01
main loop : 0.923029E+04
epilogue : 0.183441E+01
total : 0.924005E+04
cputime/step: 0.164827E+03 ( 56 evalulations, 24 linesearches)
== HFX Counters ==
HFX Evalulations = 56
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Tue Nov 7 20:30:08 2017 <<<
atom: 16 xyz: 2(-) wall time: 994264.6 date: Tue Nov 7 20:30:08 2017
Fixed ion positions: 17 18 19 20 21
Total PSPW energy : -0.1681609747E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1681609747E+03
== Timing ==
cputime in seconds
prologue : 0.727704E+01
main loop : 0.873430E+04
epilogue : 0.205489E+01
total : 0.874363E+04
cputime/step: 0.164798E+03 ( 53 evalulations, 23 linesearches)
== HFX Counters ==
HFX Evalulations = 53
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Tue Nov 7 22:55:54 2017 <<<
atom: 16 xyz: 3(+) wall time: 1003010.3 date: Tue Nov 7 22:55:54 2017
Fixed ion positions: 17 18 19 20 21
Total PSPW energy : -0.1681609685E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1681609685E+03
== Timing ==
cputime in seconds
prologue : 0.744042E+01
main loop : 0.840160E+04
epilogue : 0.219398E+01
total : 0.841123E+04
cputime/step: 0.164737E+03 ( 51 evalulations, 22 linesearches)
== HFX Counters ==
HFX Evalulations = 51
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Wed Nov 8 01:16:07 2017 <<<
atom: 16 xyz: 3(-) wall time: 1011423.8 date: Wed Nov 8 01:16:07 2017
Fixed ion positions: 17 18 19 20 21
Total PSPW energy : -0.1681609683E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1681609683E+03
== Timing ==
cputime in seconds
prologue : 0.793060E+01
main loop : 0.840340E+04
epilogue : 0.191201E+01
total : 0.841324E+04
cputime/step: 0.164773E+03 ( 51 evalulations, 22 linesearches)
== HFX Counters ==
HFX Evalulations = 51
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Wed Nov 8 03:36:22 2017 <<<
atom: 17 xyz: 1(+) wall time: 1019838.9 date: Wed Nov 8 03:36:22 2017
Fixed ion positions: 18 19 20 21
Total PSPW energy : -0.1681609792E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1681609792E+03
== Timing ==
cputime in seconds
prologue : 0.776650E+01
main loop : 0.873193E+04
epilogue : 0.173172E+01
total : 0.874143E+04
cputime/step: 0.164753E+03 ( 53 evalulations, 23 linesearches)
== HFX Counters ==
HFX Evalulations = 53
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Wed Nov 8 06:02:06 2017 <<<
atom: 17 xyz: 1(-) wall time: 1028582.5 date: Wed Nov 8 06:02:06 2017
Fixed ion positions: 18 19 20 21
Total PSPW energy : -0.1681609803E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1681609803E+03
== Timing ==
cputime in seconds
prologue : 0.793436E+01
main loop : 0.873503E+04
epilogue : 0.178592E+01
total : 0.874475E+04
cputime/step: 0.164812E+03 ( 53 evalulations, 23 linesearches)
== HFX Counters ==
HFX Evalulations = 53
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Wed Nov 8 08:27:53 2017 <<<
atom: 17 xyz: 2(+) wall time: 1037329.8 date: Wed Nov 8 08:27:53 2017
Fixed ion positions: 18 19 20 21
Total PSPW energy : -0.1681609891E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1681609891E+03
== Timing ==
cputime in seconds
prologue : 0.787587E+01
main loop : 0.906154E+04
epilogue : 0.178293E+01
total : 0.907119E+04
cputime/step: 0.164755E+03 ( 55 evalulations, 24 linesearches)
== HFX Counters ==
HFX Evalulations = 55
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Wed Nov 8 10:59:07 2017 <<<
atom: 17 xyz: 2(-) wall time: 1046403.3 date: Wed Nov 8 10:59:07 2017
Fixed ion positions: 18 19 20 21
Total PSPW energy : -0.1681609877E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1681609877E+03
== Timing ==
cputime in seconds
prologue : 0.791110E+01
main loop : 0.906411E+04
epilogue : 0.191202E+01
total : 0.907393E+04
cputime/step: 0.164802E+03 ( 55 evalulations, 24 linesearches)
== HFX Counters ==
HFX Evalulations = 55
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Wed Nov 8 13:30:23 2017 <<<
atom: 17 xyz: 3(+) wall time: 1055479.5 date: Wed Nov 8 13:30:23 2017
Fixed ion positions: 18 19 20 21
Total PSPW energy : -0.1681609970E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1681609970E+03
== Timing ==
cputime in seconds
prologue : 0.788016E+01
main loop : 0.840678E+04
epilogue : 0.179334E+01
total : 0.841645E+04
cputime/step: 0.164839E+03 ( 51 evalulations, 22 linesearches)
== HFX Counters ==
HFX Evalulations = 51
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Wed Nov 8 15:50:43 2017 <<<
atom: 17 xyz: 3(-) wall time: 1063899.3 date: Wed Nov 8 15:50:43 2017
Fixed ion positions: 18 19 20 21
Total PSPW energy : -0.1681609969E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1681609969E+03
== Timing ==
cputime in seconds
prologue : 0.797806E+01
main loop : 0.840422E+04
epilogue : 0.173141E+01
total : 0.841393E+04
cputime/step: 0.164789E+03 ( 51 evalulations, 22 linesearches)
== HFX Counters ==
HFX Evalulations = 51
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Wed Nov 8 18:10:59 2017 <<<
atom: 18 xyz: 1(+) wall time: 1072315.4 date: Wed Nov 8 18:10:59 2017
Fixed ion positions: 19 20 21
Total PSPW energy : -0.1681609941E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1681609941E+03
== Timing ==
cputime in seconds
prologue : 0.805534E+01
main loop : 0.873191E+04
epilogue : 0.159969E+01
total : 0.874156E+04
cputime/step: 0.164753E+03 ( 53 evalulations, 23 linesearches)
== HFX Counters ==
HFX Evalulations = 53
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Wed Nov 8 20:36:42 2017 <<<
atom: 18 xyz: 1(-) wall time: 1081059.2 date: Wed Nov 8 20:36:43 2017
Fixed ion positions: 19 20 21
Total PSPW energy : -0.1681609954E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1681609954E+03
== Timing ==
cputime in seconds
prologue : 0.794950E+01
main loop : 0.873326E+04
epilogue : 0.175918E+01
total : 0.874296E+04
cputime/step: 0.164778E+03 ( 53 evalulations, 23 linesearches)
== HFX Counters ==
HFX Evalulations = 53
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Wed Nov 8 23:02:28 2017 <<<
atom: 18 xyz: 2(+) wall time: 1089804.5 date: Wed Nov 8 23:02:28 2017
Fixed ion positions: 19 20 21
Total PSPW energy : -0.1681609893E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1681609893E+03
== Timing ==
cputime in seconds
prologue : 0.781683E+01
main loop : 0.906539E+04
epilogue : 0.171633E+01
total : 0.907493E+04
cputime/step: 0.164825E+03 ( 55 evalulations, 24 linesearches)
== HFX Counters ==
HFX Evalulations = 55
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Thu Nov 9 01:33:45 2017 <<<
atom: 18 xyz: 2(-) wall time: 1098881.7 date: Thu Nov 9 01:33:45 2017
Fixed ion positions: 19 20 21
Total PSPW energy : -0.1681609883E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1681609883E+03
== Timing ==
cputime in seconds
prologue : 0.786478E+01
main loop : 0.906335E+04
epilogue : 0.177783E+01
total : 0.907299E+04
cputime/step: 0.164788E+03 ( 55 evalulations, 24 linesearches)
== HFX Counters ==
HFX Evalulations = 55
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Thu Nov 9 04:05:00 2017 <<<
atom: 18 xyz: 3(+) wall time: 1107957.0 date: Thu Nov 9 04:05:00 2017
Fixed ion positions: 19 20 21
Total PSPW energy : -0.1681609811E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1681609811E+03
== Timing ==
cputime in seconds
prologue : 0.780097E+01
main loop : 0.840501E+04
epilogue : 0.192238E+01
total : 0.841473E+04
cputime/step: 0.164804E+03 ( 51 evalulations, 22 linesearches)
== HFX Counters ==
HFX Evalulations = 51
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Thu Nov 9 06:25:17 2017 <<<
atom: 18 xyz: 3(-) wall time: 1116374.0 date: Thu Nov 9 06:25:17 2017
Fixed ion positions: 19 20 21
Total PSPW energy : -0.1681609811E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1681609811E+03
== Timing ==
cputime in seconds
prologue : 0.796433E+01
main loop : 0.840470E+04
epilogue : 0.176720E+01
total : 0.841443E+04
cputime/step: 0.164798E+03 ( 51 evalulations, 22 linesearches)
== HFX Counters ==
HFX Evalulations = 51
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Thu Nov 9 08:45:34 2017 <<<
atom: 19 xyz: 1(+) wall time: 1124790.6 date: Thu Nov 9 08:45:34 2017
Fixed ion positions: 20 21
Total PSPW energy : -0.1681609576E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1681609576E+03
== Timing ==
cputime in seconds
prologue : 0.792550E+01
main loop : 0.889637E+04
epilogue : 0.180458E+01
total : 0.890610E+04
cputime/step: 0.164748E+03 ( 54 evalulations, 23 linesearches)
== HFX Counters ==
HFX Evalulations = 54
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Thu Nov 9 11:14:02 2017 <<<
atom: 19 xyz: 1(-) wall time: 1133699.0 date: Thu Nov 9 11:14:02 2017
Fixed ion positions: 20 21
Total PSPW energy : -0.1681609578E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1681609578E+03
== Timing ==
cputime in seconds
prologue : 0.782423E+01
main loop : 0.873510E+04
epilogue : 0.170221E+01
total : 0.874463E+04
cputime/step: 0.164813E+03 ( 53 evalulations, 23 linesearches)
== HFX Counters ==
HFX Evalulations = 53
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Thu Nov 9 13:39:49 2017 <<<
atom: 19 xyz: 2(+) wall time: 1142445.9 date: Thu Nov 9 13:39:49 2017
Fixed ion positions: 20 21
Total PSPW energy : -0.1681609900E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1681609900E+03
== Timing ==
cputime in seconds
prologue : 0.793562E+01
main loop : 0.889690E+04
epilogue : 0.277028E+01
total : 0.890761E+04
cputime/step: 0.164757E+03 ( 54 evalulations, 23 linesearches)
== HFX Counters ==
HFX Evalulations = 54
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Thu Nov 9 16:08:19 2017 <<<
atom: 19 xyz: 2(-) wall time: 1151355.8 date: Thu Nov 9 16:08:19 2017
Fixed ion positions: 20 21
Total PSPW energy : -0.1681609902E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1681609902E+03
== Timing ==
cputime in seconds
prologue : 0.778206E+01
main loop : 0.873402E+04
epilogue : 0.174986E+01
total : 0.874356E+04
cputime/step: 0.164793E+03 ( 53 evalulations, 23 linesearches)
== HFX Counters ==
HFX Evalulations = 53
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Thu Nov 9 18:34:04 2017 <<<
atom: 19 xyz: 3(+) wall time: 1160100.7 date: Thu Nov 9 18:34:04 2017
Fixed ion positions: 20 21
Total PSPW energy : -0.1681609652E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1681609652E+03
== Timing ==
cputime in seconds
prologue : 0.734253E+01
main loop : 0.873378E+04
epilogue : 0.189652E+01
total : 0.874301E+04
cputime/step: 0.164788E+03 ( 53 evalulations, 23 linesearches)
== HFX Counters ==
HFX Evalulations = 53
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Thu Nov 9 20:59:50 2017 <<<
atom: 19 xyz: 3(-) wall time: 1168846.2 date: Thu Nov 9 20:59:50 2017
Fixed ion positions: 20 21
Total PSPW energy : -0.1681609648E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1681609648E+03
== Timing ==
cputime in seconds
prologue : 0.795832E+01
main loop : 0.873452E+04
epilogue : 0.277897E+01
total : 0.874526E+04
cputime/step: 0.164802E+03 ( 53 evalulations, 23 linesearches)
== HFX Counters ==
HFX Evalulations = 53
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Thu Nov 9 23:25:37 2017 <<<
atom: 20 xyz: 1(+) wall time: 1177593.8 date: Thu Nov 9 23:25:37 2017
Fixed ion positions: 21
Total PSPW energy : -0.1681609877E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1681609877E+03
== Timing ==
cputime in seconds
prologue : 0.786508E+01
main loop : 0.840390E+04
epilogue : 0.175921E+01
total : 0.841353E+04
cputime/step: 0.164782E+03 ( 51 evalulations, 22 linesearches)
== HFX Counters ==
HFX Evalulations = 51
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Fri Nov 10 01:45:52 2017 <<<
atom: 20 xyz: 1(-) wall time: 1186008.8 date: Fri Nov 10 01:45:52 2017
Fixed ion positions: 21
Total PSPW energy : -0.1681609875E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1681609875E+03
== Timing ==
cputime in seconds
prologue : 0.790783E+01
main loop : 0.840883E+04
epilogue : 0.205000E+01
total : 0.841878E+04
cputime/step: 0.164879E+03 ( 51 evalulations, 22 linesearches)
== HFX Counters ==
HFX Evalulations = 51
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Fri Nov 10 04:06:13 2017 <<<
atom: 20 xyz: 2(+) wall time: 1194429.9 date: Fri Nov 10 04:06:13 2017
Fixed ion positions: 21
Total PSPW energy : -0.1681610008E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1681610008E+03
== Timing ==
cputime in seconds
prologue : 0.759123E+01
main loop : 0.906389E+04
epilogue : 0.160693E+01
total : 0.907308E+04
cputime/step: 0.164798E+03 ( 55 evalulations, 24 linesearches)
== HFX Counters ==
HFX Evalulations = 55
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Fri Nov 10 06:37:28 2017 <<<
atom: 20 xyz: 2(-) wall time: 1203505.0 date: Fri Nov 10 06:37:28 2017
Fixed ion positions: 21
Total PSPW energy : -0.1681610014E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1681610014E+03
== Timing ==
cputime in seconds
prologue : 0.783417E+01
main loop : 0.906454E+04
epilogue : 0.189184E+01
total : 0.907427E+04
cputime/step: 0.164810E+03 ( 55 evalulations, 24 linesearches)
== HFX Counters ==
HFX Evalulations = 55
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Fri Nov 10 09:08:45 2017 <<<
atom: 20 xyz: 3(+) wall time: 1212581.6 date: Fri Nov 10 09:08:45 2017
Fixed ion positions: 21
Total PSPW energy : -0.1681609756E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1681609756E+03
== Timing ==
cputime in seconds
prologue : 0.788809E+01
main loop : 0.840451E+04
epilogue : 0.184037E+01
total : 0.841423E+04
cputime/step: 0.164794E+03 ( 51 evalulations, 22 linesearches)
== HFX Counters ==
HFX Evalulations = 51
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Fri Nov 10 11:29:01 2017 <<<
atom: 20 xyz: 3(-) wall time: 1220998.0 date: Fri Nov 10 11:29:01 2017
Fixed ion positions: 21
Total PSPW energy : -0.1681609751E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1681609751E+03
== Timing ==
cputime in seconds
prologue : 0.789448E+01
main loop : 0.840395E+04
epilogue : 0.196495E+01
total : 0.841381E+04
cputime/step: 0.164783E+03 ( 51 evalulations, 22 linesearches)
== HFX Counters ==
HFX Evalulations = 51
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Fri Nov 10 13:49:17 2017 <<<
atom: 21 xyz: 1(+) wall time: 1229414.2 date: Fri Nov 10 13:49:17 2017
Total PSPW energy : -0.1681609671E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1681609671E+03
== Timing ==
cputime in seconds
prologue : 0.804623E+01
main loop : 0.840588E+04
epilogue : 0.183990E+01
total : 0.841577E+04
cputime/step: 0.164821E+03 ( 51 evalulations, 22 linesearches)
== HFX Counters ==
HFX Evalulations = 51
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Fri Nov 10 16:09:35 2017 <<<
atom: 21 xyz: 1(-) wall time: 1237832.1 date: Fri Nov 10 16:09:35 2017
Total PSPW energy : -0.1681609690E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1681609690E+03
== Timing ==
cputime in seconds
prologue : 0.763275E+01
main loop : 0.840345E+04
epilogue : 0.179372E+01
total : 0.841287E+04
cputime/step: 0.164773E+03 ( 51 evalulations, 22 linesearches)
== HFX Counters ==
HFX Evalulations = 51
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Fri Nov 10 18:29:50 2017 <<<
atom: 21 xyz: 2(+) wall time: 1246247.1 date: Fri Nov 10 18:29:50 2017
Total PSPW energy : -0.1681610007E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1681610007E+03
== Timing ==
cputime in seconds
prologue : 0.803356E+01
main loop : 0.906190E+04
epilogue : 0.189972E+01
total : 0.907183E+04
cputime/step: 0.164762E+03 ( 55 evalulations, 24 linesearches)
== HFX Counters ==
HFX Evalulations = 55
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Fri Nov 10 21:01:05 2017 <<<
atom: 21 xyz: 2(-) wall time: 1255321.4 date: Fri Nov 10 21:01:05 2017
Total PSPW energy : -0.1681610014E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1681610014E+03
== Timing ==
cputime in seconds
prologue : 0.779734E+01
main loop : 0.906482E+04
epilogue : 0.192575E+01
total : 0.907454E+04
cputime/step: 0.164815E+03 ( 55 evalulations, 24 linesearches)
== HFX Counters ==
HFX Evalulations = 55
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Fri Nov 10 23:32:22 2017 <<<
atom: 21 xyz: 3(+) wall time: 1264398.9 date: Fri Nov 10 23:32:22 2017
Total PSPW energy : -0.1681609956E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1681609956E+03
== Timing ==
cputime in seconds
prologue : 0.781078E+01
main loop : 0.840573E+04
epilogue : 0.184966E+01
total : 0.841539E+04
cputime/step: 0.164818E+03 ( 51 evalulations, 22 linesearches)
== HFX Counters ==
HFX Evalulations = 51
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Nov 11 01:52:40 2017 <<<
atom: 21 xyz: 3(-) wall time: 1272816.6 date: Sat Nov 11 01:52:40 2017
Total PSPW energy : -0.1681609952E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1681609952E+03
== Timing ==
cputime in seconds
prologue : 0.734345E+01
main loop : 0.840411E+04
epilogue : 0.187840E+01
total : 0.841333E+04
cputime/step: 0.164787E+03 ( 51 evalulations, 22 linesearches)
== HFX Counters ==
HFX Evalulations = 51
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Nov 11 04:12:56 2017 <<<
finite difference hessian delta = 1.0000000000000000E-002
1 2 3 4 5 6 7 8
1 0.1293 -0.0040 0.1329 -0.1264 0.0035 -0.1210 -0.0098 0.0006
2 -0.0040 0.0345 -0.0028 0.0027 -0.0421 0.0032 0.0005 0.0047
3 0.1329 -0.0028 0.2943 -0.1202 0.0030 -0.2783 -0.0013 0.0002
4 -0.1264 0.0027 -0.1202 0.7461 -0.0190 0.0165 -0.3667 0.0094
5 0.0035 -0.0421 0.0030 -0.0190 0.1545 -0.0016 0.0087 -0.0676
6 -0.1210 0.0032 -0.2783 0.0165 -0.0016 0.7587 -0.0428 0.0030
7 -0.0098 0.0005 -0.0013 -0.3667 0.0087 -0.0428 0.7428 -0.0221
8 0.0006 0.0047 0.0002 0.0094 -0.0676 0.0030 -0.0221 0.1566
9 -0.0310 0.0013 0.0068 -0.0052 0.0003 -0.1240 0.1034 -0.0129
10 -0.0051 0.0004 0.0011 -0.0266 0.0019 -0.0354 -0.1957 0.0076
11 0.0002 0.0039 -0.0001 0.0014 0.0067 0.0017 0.0085 -0.0658
12 -0.0009 0.0003 0.0008 -0.0637 0.0032 0.0280 -0.0893 0.0092
13 0.0011 0.0000 0.0013 0.0035 0.0001 0.0016 -0.0074 -0.0001
14 -0.0000 0.0006 -0.0001 -0.0000 0.0033 0.0001 0.0009 -0.0008
15 0.0002 0.0000 0.0005 0.0027 0.0001 -0.0046 -0.0178 0.0007
16 0.0002 0.0000 -0.0000 -0.0349 0.0010 0.0203 0.0498 -0.0006
17 0.0001 -0.0002 0.0000 0.0020 -0.0034 -0.0008 -0.0035 0.0039
18 -0.0001 -0.0001 -0.0009 0.0166 -0.0001 -0.0103 -0.0100 -0.0004
19 -0.0017 0.0000 0.0028 0.0527 -0.0006 -0.0073 -0.0271 0.0011
20 0.0004 0.0040 -0.0001 -0.0017 0.0056 0.0010 0.0007 -0.0035
21 0.0020 -0.0001 -0.0031 0.0132 0.0005 -0.0520 -0.0149 0.0007
22 0.0144 0.0013 -0.0112 -0.1781 0.0004 0.1270 -0.0366 0.0021
23 -0.0003 0.0043 0.0005 0.0017 -0.0654 -0.0050 0.0020 0.0038
24 0.0175 -0.0007 -0.0183 0.0735 -0.0028 -0.3047 0.0647 -0.0051
25 0.0004 0.0000 -0.0007 -0.0028 -0.0007 -0.0026 -0.0023 0.0000
26 0.0000 0.0007 0.0001 0.0003 0.0050 0.0012 0.0008 0.0003
27 0.0005 -0.0000 -0.0004 -0.0021 0.0003 -0.0027 0.0002 0.0002
28 -0.0003 0.0001 -0.0003 -0.0012 -0.0000 -0.0007 -0.0003 0.0002
29 0.0001 -0.0000 0.0005 0.0004 -0.0001 0.0016 -0.0009 0.0002
30 0.0001 -0.0001 0.0005 -0.0005 0.0002 0.0008 -0.0011 -0.0003
31 -0.0004 0.0000 0.0001 -0.0007 0.0003 0.0006 -0.0013 0.0001
32 0.0000 0.0000 -0.0004 0.0003 0.0004 -0.0016 0.0007 0.0003
33 0.0002 0.0000 0.0007 -0.0013 0.0002 0.0009 -0.0014 0.0003
34 -0.0005 -0.0000 -0.0006 -0.0021 -0.0002 -0.0015 -0.0001 -0.0002
35 -0.0001 0.0000 -0.0003 -0.0001 0.0003 -0.0011 0.0003 0.0003
36 -0.0000 0.0000 0.0003 -0.0008 -0.0002 -0.0004 -0.0008 0.0001
37 0.0014 -0.0015 -0.0002 -0.0377 0.0047 0.0180 0.0008 0.0006
38 0.0012 -0.0033 -0.0016 -0.0017 -0.0012 0.0010 0.0013 0.0058
39 0.0030 0.0001 -0.0023 0.0348 -0.0015 0.0131 0.0036 -0.0006
40 -0.0037 -0.0007 0.0005 -0.0076 -0.0032 -0.0013 -0.0016 0.0002
41 -0.0005 0.0002 0.0009 0.0003 0.0011 -0.0007 -0.0009 0.0006
42 -0.0011 0.0003 0.0023 0.0032 0.0008 -0.0019 -0.0012 0.0007
43 -0.0004 0.0012 0.0007 -0.0081 0.0028 -0.0025 -0.0015 -0.0006
44 -0.0008 -0.0003 -0.0002 0.0041 0.0021 0.0007 0.0004 0.0010
45 -0.0000 -0.0012 0.0000 0.0026 -0.0005 0.0010 0.0009 0.0009
46 -0.0003 -0.0000 -0.0006 -0.0020 -0.0002 -0.0005 -0.0022 0.0006
47 0.0001 0.0000 0.0000 0.0000 -0.0013 0.0001 0.0003 0.0058
48 -0.0005 0.0000 -0.0010 -0.0011 0.0001 -0.0017 0.0044 -0.0006
49 0.0001 -0.0000 -0.0001 -0.0011 0.0002 -0.0018 0.0001 -0.0007
50 0.0000 0.0000 0.0001 0.0007 0.0002 0.0008 0.0001 0.0006
51 -0.0001 0.0000 0.0000 -0.0016 0.0003 -0.0018 -0.0008 0.0002
52 0.0001 0.0001 -0.0002 0.0001 -0.0001 -0.0011 0.0014 -0.0004
53 -0.0001 -0.0000 -0.0001 -0.0005 0.0003 -0.0008 0.0003 0.0010
54 0.0001 -0.0000 0.0000 -0.0004 -0.0001 -0.0031 0.0007 0.0011
55 -0.0022 -0.0001 -0.0003 -0.0201 0.0001 0.0362 -0.1123 0.0011
56 0.0001 -0.0035 0.0001 0.0008 -0.0016 -0.0014 0.0011 -0.0754
57 -0.0033 -0.0000 0.0013 0.0231 -0.0010 0.0062 0.0164 0.0006
58 -0.0002 0.0000 0.0012 -0.0060 0.0001 0.0042 0.0133 -0.0003
59 -0.0001 -0.0004 -0.0001 0.0001 0.0011 -0.0001 0.0001 0.0119
60 0.0032 -0.0000 -0.0043 0.0008 0.0001 -0.0059 -0.0246 0.0014
61 0.0002 0.0001 -0.0015 -0.0022 -0.0000 0.0075 -0.0585 0.0014
62 0.0000 0.0010 0.0000 0.0001 0.0046 -0.0002 0.0012 0.0119
63 0.0010 -0.0000 -0.0010 0.0007 0.0002 -0.0065 0.0441 -0.0010
9 10 11 12 13 14 15 16
1 -0.0310 -0.0051 0.0002 -0.0009 0.0011 -0.0000 0.0002 0.0002
2 0.0013 0.0004 0.0039 0.0003 0.0000 0.0006 0.0000 0.0000
3 0.0068 0.0011 -0.0001 0.0008 0.0013 -0.0001 0.0005 -0.0000
4 -0.0052 -0.0266 0.0014 -0.0637 0.0035 -0.0000 0.0027 -0.0349
5 0.0003 0.0019 0.0067 0.0032 0.0001 0.0033 0.0001 0.0010
6 -0.1240 -0.0354 0.0017 0.0280 0.0016 0.0001 -0.0046 0.0203
7 0.1034 -0.1957 0.0085 -0.0893 -0.0074 0.0009 -0.0178 0.0498
8 -0.0129 0.0076 -0.0658 0.0092 -0.0001 -0.0008 0.0007 -0.0006
9 0.6505 -0.1339 0.0115 -0.2996 0.0050 0.0002 0.0058 0.0210
10 -0.1339 0.7725 -0.0305 0.0096 -0.3473 0.0172 -0.0116 -0.2000
11 0.0115 -0.0305 0.1558 -0.0104 0.0173 -0.0413 0.0000 0.0075
12 -0.2996 0.0096 -0.0104 0.7229 -0.0109 0.0006 -0.0586 0.0905
13 0.0050 -0.3473 0.0173 -0.0109 0.3643 -0.0184 0.0127 -0.0101
14 0.0002 0.0172 -0.0413 0.0006 -0.0184 0.0353 0.0009 -0.0002
15 0.0058 -0.0116 0.0000 -0.0586 0.0127 0.0009 0.0595 0.0298
16 0.0210 -0.2000 0.0075 0.0905 -0.0101 -0.0002 0.0298 0.6833
17 -0.0001 0.0071 -0.0653 -0.0001 0.0008 0.0040 -0.0017 -0.0416
18 -0.0565 0.1375 -0.0006 -0.2882 0.0015 -0.0017 0.0055 -0.0886
19 -0.0190 -0.0253 -0.0000 0.0553 -0.0019 0.0004 0.0028 -0.3226
20 0.0012 0.0009 0.0056 -0.0021 0.0001 0.0040 -0.0001 0.0078
21 -0.0092 0.0326 -0.0022 0.0231 0.0017 0.0002 -0.0042 0.0250
22 0.0316 -0.0065 -0.0003 0.0023 -0.0009 0.0001 0.0001 -0.0303
23 0.0001 -0.0001 -0.0036 -0.0011 -0.0000 -0.0002 0.0000 0.0021
24 0.0270 0.0015 0.0006 -0.0515 0.0003 -0.0000 0.0004 -0.0632
25 -0.0002 -0.0042 0.0007 -0.0015 -0.0002 0.0001 0.0008 -0.0206
26 -0.0011 -0.0004 0.0050 0.0005 0.0000 0.0007 -0.0000 0.0021
27 -0.0024 -0.0014 0.0011 -0.0007 -0.0003 -0.0000 0.0004 0.0127
28 -0.0010 -0.0002 -0.0001 -0.0010 0.0003 0.0000 -0.0002 -0.0001
29 0.0015 -0.0016 0.0000 0.0005 -0.0005 0.0000 0.0002 -0.0039
30 0.0008 -0.0013 0.0002 -0.0003 -0.0006 -0.0000 -0.0000 -0.0031
31 -0.0002 -0.0019 0.0005 -0.0009 -0.0001 0.0000 -0.0002 -0.0040
32 -0.0007 0.0013 0.0002 -0.0003 0.0004 0.0000 -0.0000 0.0021
33 0.0008 -0.0016 0.0003 -0.0011 -0.0007 0.0001 -0.0001 -0.0043
34 -0.0020 0.0004 -0.0002 -0.0017 0.0006 -0.0001 -0.0003 0.0027
35 -0.0007 0.0013 0.0004 -0.0008 0.0003 0.0000 -0.0001 0.0021
36 -0.0001 -0.0002 -0.0001 0.0000 -0.0004 0.0000 -0.0003 -0.0012
37 0.0030 -0.0024 0.0001 -0.0008 -0.0013 0.0001 0.0000 -0.0005
38 -0.0007 -0.0001 -0.0013 0.0001 0.0001 0.0000 -0.0001 -0.0010
39 -0.0063 -0.0003 0.0003 -0.0012 -0.0001 0.0001 0.0000 -0.0028
40 -0.0004 -0.0027 -0.0001 -0.0009 0.0002 -0.0000 -0.0001 -0.0013
41 0.0004 -0.0007 0.0003 -0.0002 -0.0001 0.0000 0.0001 -0.0003
42 0.0017 -0.0009 -0.0000 0.0004 0.0000 0.0000 0.0003 -0.0009
43 0.0019 -0.0028 0.0004 0.0010 0.0001 -0.0000 0.0001 -0.0019
44 -0.0006 0.0012 0.0002 -0.0000 0.0001 -0.0000 0.0001 0.0015
45 0.0009 0.0006 0.0000 0.0004 -0.0000 -0.0001 0.0002 0.0003
46 0.0048 0.0240 -0.0029 0.0050 -0.0005 0.0001 0.0039 -0.1140
47 -0.0016 -0.0012 -0.0011 0.0036 0.0007 -0.0033 -0.0023 -0.0050
48 -0.0033 -0.0134 -0.0015 -0.0486 0.0009 0.0012 -0.0005 -0.0157
49 -0.0022 -0.0025 0.0010 0.0004 0.0005 0.0003 -0.0032 -0.0392
50 0.0012 0.0010 0.0008 -0.0004 -0.0005 0.0001 0.0012 0.0226
51 -0.0010 -0.0027 0.0037 -0.0069 -0.0007 0.0008 -0.0021 -0.0387
52 -0.0010 -0.0015 -0.0003 -0.0016 0.0003 0.0005 -0.0003 0.0159
53 -0.0004 -0.0018 0.0025 -0.0028 0.0004 -0.0004 0.0006 0.0024
54 -0.0023 -0.0058 -0.0021 -0.0068 0.0006 -0.0016 -0.0006 0.0106
55 0.0162 0.0244 -0.0009 0.0003 -0.0009 0.0000 -0.0040 -0.0004
56 0.0004 -0.0015 -0.0016 0.0005 -0.0003 -0.0035 -0.0000 0.0002
57 -0.1285 0.0140 -0.0000 -0.0390 -0.0010 0.0001 -0.0002 -0.0050
58 0.0087 -0.0023 0.0002 0.0012 -0.0009 -0.0000 0.0017 0.0004
59 0.0007 0.0001 0.0046 0.0002 0.0000 0.0010 0.0000 0.0000
60 -0.0683 0.0073 -0.0001 -0.0059 -0.0010 -0.0001 0.0003 -0.0011
61 0.0121 -0.0034 0.0000 0.0001 -0.0015 -0.0001 0.0039 -0.0011
62 -0.0003 -0.0001 0.0011 0.0003 -0.0002 -0.0004 -0.0001 -0.0001
63 0.0029 0.0028 0.0002 -0.0075 0.0018 -0.0001 -0.0026 0.0013
17 18 19 20 21 22 23 24
1 0.0001 -0.0001 -0.0017 0.0004 0.0020 0.0144 -0.0003 0.0175
2 -0.0002 -0.0001 0.0000 0.0040 -0.0001 0.0013 0.0043 -0.0007
3 0.0000 -0.0009 0.0028 -0.0001 -0.0031 -0.0112 0.0005 -0.0183
4 0.0020 0.0166 0.0527 -0.0017 0.0132 -0.1781 0.0017 0.0735
5 -0.0034 -0.0001 -0.0006 0.0056 0.0005 0.0004 -0.0654 -0.0028
6 -0.0008 -0.0103 -0.0073 0.0010 -0.0520 0.1270 -0.0050 -0.3047
7 -0.0035 -0.0100 -0.0271 0.0007 -0.0149 -0.0366 0.0020 0.0647
8 0.0039 -0.0004 0.0011 -0.0035 0.0007 0.0021 0.0038 -0.0051
9 -0.0001 -0.0565 -0.0190 0.0012 -0.0092 0.0316 0.0001 0.0270
10 0.0071 0.1375 -0.0253 0.0009 0.0326 -0.0065 -0.0001 0.0015
11 -0.0653 -0.0006 -0.0000 0.0056 -0.0022 -0.0003 -0.0036 0.0006
12 -0.0001 -0.2882 0.0553 -0.0021 0.0231 0.0023 -0.0011 -0.0515
13 0.0008 0.0015 -0.0019 0.0001 0.0017 -0.0009 -0.0000 0.0003
14 0.0040 -0.0017 0.0004 0.0040 0.0002 0.0001 -0.0002 -0.0000
15 -0.0017 0.0055 0.0028 -0.0001 -0.0042 0.0001 0.0000 0.0004
16 -0.0416 -0.0886 -0.3226 0.0078 0.0250 -0.0303 0.0021 -0.0632
17 0.1788 0.0099 0.0109 -0.0658 -0.0033 0.0006 0.0035 0.0029
18 0.0099 0.6296 -0.0054 -0.0004 -0.1209 -0.0352 0.0027 0.0236
19 0.0109 -0.0054 0.6568 -0.0147 0.0072 -0.1526 0.0071 -0.0464
20 -0.0658 -0.0004 -0.0147 0.1957 -0.0134 0.0072 -0.0681 0.0065
21 -0.0033 -0.1209 0.0072 -0.0134 0.6609 -0.0909 0.0048 -0.2813
22 0.0006 -0.0352 -0.1526 0.0072 -0.0909 0.5774 -0.0189 -0.0255
23 0.0035 0.0027 0.0071 -0.0681 0.0048 -0.0189 0.1755 0.0190
24 0.0029 0.0236 -0.0464 0.0065 -0.2813 -0.0255 0.0190 0.7386
25 0.0001 0.0298 -0.1304 -0.0010 0.0563 0.0137 -0.0019 -0.0055
26 0.0034 -0.0009 -0.0071 -0.0729 0.0134 -0.0016 0.0036 -0.0003
27 0.0015 0.0020 0.0559 0.0033 -0.1851 0.0127 0.0013 -0.0340
28 0.0008 0.0007 -0.0085 0.0146 0.0034 -0.0023 0.0002 -0.0016
29 -0.0008 0.0002 -0.0004 -0.0001 0.0011 0.0016 -0.0010 0.0037
30 -0.0005 -0.0019 0.0023 -0.0234 -0.0123 0.0019 -0.0012 0.0005
31 0.0005 -0.0008 0.0036 -0.0103 0.0157 -0.0043 -0.0001 0.0030
32 -0.0005 0.0016 0.0020 -0.0053 -0.0058 0.0000 0.0000 -0.0026
33 0.0005 -0.0028 -0.0151 0.0133 -0.0237 0.0030 0.0011 0.0016
34 -0.0011 -0.0004 -0.0182 -0.0062 -0.0033 -0.0051 -0.0001 -0.0038
35 -0.0001 -0.0009 0.0039 -0.0056 -0.0041 -0.0020 -0.0003 -0.0008
36 0.0008 -0.0052 0.0251 0.0123 -0.0002 -0.0001 -0.0002 -0.0010
37 0.0008 -0.0020 -0.0171 -0.0014 -0.0225 -0.1440 0.0010 -0.0010
38 0.0047 0.0002 -0.0006 -0.0022 0.0033 0.0041 -0.0698 0.0080
39 -0.0006 -0.0050 -0.0365 0.0016 0.0082 -0.0059 0.0068 -0.1038
40 0.0004 -0.0019 -0.0081 -0.0020 0.0038 -0.0322 -0.0285 -0.0465
41 0.0007 -0.0006 -0.0017 0.0023 0.0004 -0.0145 0.0042 -0.0119
42 0.0009 -0.0001 -0.0037 -0.0009 0.0012 -0.0239 -0.0142 -0.0104
43 -0.0002 0.0002 -0.0040 0.0023 0.0026 -0.0352 0.0353 0.0384
44 0.0006 0.0003 0.0004 0.0008 -0.0008 0.0182 -0.0027 -0.0140
45 0.0011 0.0005 0.0015 0.0007 -0.0030 0.0165 -0.0114 0.0033
46 -0.0019 -0.0207 -0.0210 0.0022 -0.0351 -0.0058 0.0008 0.0002
47 -0.0691 0.0042 -0.0007 -0.0025 0.0036 0.0010 0.0046 0.0011
48 0.0064 -0.1319 -0.0203 0.0029 0.0122 0.0007 -0.0008 0.0005
49 0.0295 -0.0156 -0.0009 0.0023 -0.0072 -0.0019 -0.0008 -0.0009
50 -0.0014 0.0090 0.0006 0.0018 0.0027 0.0011 0.0007 0.0001
51 0.0229 -0.0001 -0.0001 0.0017 -0.0068 -0.0021 0.0001 -0.0004
52 -0.0070 -0.0118 -0.0019 -0.0014 0.0007 -0.0004 -0.0007 -0.0006
53 0.0001 -0.0193 0.0005 0.0009 -0.0007 -0.0008 0.0007 -0.0010
54 -0.0355 -0.0518 0.0014 -0.0015 -0.0059 -0.0007 0.0009 -0.0020
55 0.0005 -0.0061 -0.0027 -0.0001 0.0019 -0.0069 0.0004 -0.0018
56 0.0059 0.0004 0.0001 -0.0013 -0.0003 0.0005 0.0059 0.0003
57 0.0004 -0.0031 0.0020 0.0001 -0.0047 -0.0027 -0.0000 0.0035
58 -0.0001 0.0015 -0.0004 0.0001 0.0006 0.0006 0.0000 0.0005
59 0.0002 0.0001 -0.0000 0.0002 0.0000 -0.0001 0.0005 -0.0000
60 0.0002 -0.0021 -0.0005 0.0000 -0.0016 0.0008 0.0001 -0.0023
61 -0.0000 0.0020 -0.0014 0.0001 0.0001 -0.0016 0.0000 0.0001
62 0.0005 -0.0001 0.0000 0.0002 0.0000 -0.0000 0.0002 -0.0001
63 -0.0000 -0.0003 0.0009 -0.0001 -0.0006 0.0022 0.0001 -0.0002
25 26 27 28 29 30 31 32
1 0.0004 0.0000 0.0005 -0.0003 0.0001 0.0001 -0.0004 0.0000
2 0.0000 0.0007 -0.0000 0.0001 -0.0000 -0.0001 0.0000 0.0000
3 -0.0007 0.0001 -0.0004 -0.0003 0.0005 0.0005 0.0001 -0.0004
4 -0.0028 0.0003 -0.0021 -0.0012 0.0004 -0.0005 -0.0007 0.0003
5 -0.0007 0.0050 0.0003 -0.0000 -0.0001 0.0002 0.0003 0.0004
6 -0.0026 0.0012 -0.0027 -0.0007 0.0016 0.0008 0.0006 -0.0016
7 -0.0023 0.0008 0.0002 -0.0003 -0.0009 -0.0011 -0.0013 0.0007
8 0.0000 0.0003 0.0002 0.0002 0.0002 -0.0003 0.0001 0.0003
9 -0.0002 -0.0011 -0.0024 -0.0010 0.0015 0.0008 -0.0002 -0.0007
10 -0.0042 -0.0004 -0.0014 -0.0002 -0.0016 -0.0013 -0.0019 0.0013
11 0.0007 0.0050 0.0011 -0.0001 0.0000 0.0002 0.0005 0.0002
12 -0.0015 0.0005 -0.0007 -0.0010 0.0005 -0.0003 -0.0009 -0.0003
13 -0.0002 0.0000 -0.0003 0.0003 -0.0005 -0.0006 -0.0001 0.0004
14 0.0001 0.0007 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000
15 0.0008 -0.0000 0.0004 -0.0002 0.0002 -0.0000 -0.0002 -0.0000
16 -0.0206 0.0021 0.0127 -0.0001 -0.0039 -0.0031 -0.0040 0.0021
17 0.0001 0.0034 0.0015 0.0008 -0.0008 -0.0005 0.0005 -0.0005
18 0.0298 -0.0009 0.0020 0.0007 0.0002 -0.0019 -0.0008 0.0016
19 -0.1304 -0.0071 0.0559 -0.0085 -0.0004 0.0023 0.0036 0.0020
20 -0.0010 -0.0729 0.0033 0.0146 -0.0001 -0.0234 -0.0103 -0.0053
21 0.0563 0.0134 -0.1851 0.0034 0.0011 -0.0123 0.0157 -0.0058
22 0.0137 -0.0016 0.0127 -0.0023 0.0016 0.0019 -0.0043 0.0000
23 -0.0019 0.0036 0.0013 0.0002 -0.0010 -0.0012 -0.0001 0.0000
24 -0.0055 -0.0003 -0.0340 -0.0016 0.0037 0.0005 0.0030 -0.0026
25 0.5736 0.0004 0.0477 -0.0524 0.0395 0.0153 -0.1253 0.0700
26 0.0004 0.5490 -0.0064 0.0423 -0.2825 -0.0854 0.0709 -0.1196
27 0.0477 -0.0064 0.5242 0.0155 -0.0810 -0.0764 -0.0970 0.0969
28 -0.0524 0.0423 0.0155 0.0577 -0.0465 -0.0215 -0.0058 0.0119
29 0.0395 -0.2825 -0.0810 -0.0465 0.2975 0.0938 -0.0031 -0.0103
30 0.0153 -0.0854 -0.0764 -0.0215 0.0938 0.0867 -0.0033 0.0200
31 -0.1253 0.0709 -0.0970 -0.0058 -0.0031 -0.0033 0.1351 -0.0778
32 0.0700 -0.1196 0.0969 0.0119 -0.0103 0.0200 -0.0778 0.1227
33 -0.0982 0.0979 -0.1834 0.0063 -0.0070 0.0055 0.1032 -0.1076
34 -0.2647 -0.1082 -0.0424 0.0033 0.0055 0.0013 -0.0103 -0.0071
35 -0.1066 -0.1027 -0.0190 -0.0236 -0.0092 -0.0021 0.0157 0.0030
36 -0.0406 -0.0194 -0.0600 -0.0088 -0.0006 -0.0053 -0.0132 -0.0121
37 0.0003 0.0019 -0.0014 0.0011 -0.0002 0.0010 -0.0016 0.0001
38 0.0007 -0.0054 0.0014 -0.0011 0.0005 -0.0023 0.0012 0.0003
39 -0.0018 -0.0014 -0.0007 -0.0011 -0.0002 -0.0024 0.0010 0.0005
40 -0.0007 -0.0005 -0.0017 -0.0001 0.0002 -0.0005 0.0000 -0.0001
41 -0.0003 0.0024 -0.0021 0.0004 0.0003 0.0004 -0.0006 0.0002
42 -0.0020 0.0008 -0.0026 0.0002 -0.0003 -0.0000 -0.0008 0.0003
43 -0.0052 0.0016 -0.0049 -0.0010 0.0005 -0.0011 -0.0000 0.0002
44 0.0012 -0.0001 0.0021 -0.0001 0.0005 0.0008 0.0003 0.0004
45 -0.0047 0.0056 -0.0061 0.0003 0.0005 0.0001 -0.0016 0.0002
46 -0.0026 0.0001 -0.0007 -0.0015 0.0004 0.0003 -0.0038 -0.0022
47 -0.0019 -0.0054 -0.0003 0.0025 0.0002 -0.0001 -0.0002 0.0033
48 -0.0001 -0.0025 0.0014 0.0026 -0.0001 0.0005 0.0043 0.0029
49 -0.0037 0.0000 0.0001 -0.0002 0.0004 0.0004 -0.0008 0.0007
50 0.0024 0.0022 -0.0007 -0.0005 0.0003 -0.0002 0.0003 -0.0009
51 -0.0002 0.0007 0.0002 -0.0006 -0.0003 -0.0000 -0.0009 0.0000
52 -0.0098 -0.0046 -0.0012 -0.0005 -0.0003 0.0003 -0.0026 -0.0007
53 -0.0017 0.0004 0.0000 -0.0005 0.0005 0.0004 -0.0026 -0.0002
54 -0.0028 0.0011 -0.0025 -0.0016 -0.0003 -0.0007 -0.0030 -0.0012
55 -0.0003 -0.0006 0.0006 0.0001 0.0003 0.0002 0.0002 0.0001
56 0.0000 -0.0003 -0.0001 0.0000 0.0001 -0.0000 -0.0000 0.0000
57 0.0007 0.0010 -0.0009 0.0001 -0.0005 -0.0001 -0.0001 -0.0001
58 0.0003 0.0001 0.0008 -0.0000 -0.0000 0.0001 -0.0001 -0.0000
59 -0.0001 -0.0001 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000
60 0.0001 -0.0003 0.0001 -0.0001 0.0005 0.0001 0.0001 -0.0002
61 0.0004 0.0002 0.0002 0.0001 -0.0004 -0.0002 -0.0002 0.0002
62 -0.0000 -0.0001 -0.0000 -0.0000 0.0001 0.0000 -0.0000 0.0000
63 0.0006 -0.0002 -0.0000 0.0001 0.0002 0.0000 0.0002 -0.0001
33 34 35 36 37 38 39 40
1 0.0002 -0.0005 -0.0001 -0.0000 0.0014 0.0012 0.0030 -0.0037
2 0.0000 -0.0000 0.0000 0.0000 -0.0015 -0.0033 0.0001 -0.0007
3 0.0007 -0.0006 -0.0003 0.0003 -0.0002 -0.0016 -0.0023 0.0005
4 -0.0013 -0.0021 -0.0001 -0.0008 -0.0377 -0.0017 0.0348 -0.0076
5 0.0002 -0.0002 0.0003 -0.0002 0.0047 -0.0012 -0.0015 -0.0032
6 0.0009 -0.0015 -0.0011 -0.0004 0.0180 0.0010 0.0131 -0.0013
7 -0.0014 -0.0001 0.0003 -0.0008 0.0008 0.0013 0.0036 -0.0016
8 0.0003 -0.0002 0.0003 0.0001 0.0006 0.0058 -0.0006 0.0002
9 0.0008 -0.0020 -0.0007 -0.0001 0.0030 -0.0007 -0.0063 -0.0004
10 -0.0016 0.0004 0.0013 -0.0002 -0.0024 -0.0001 -0.0003 -0.0027
11 0.0003 -0.0002 0.0004 -0.0001 0.0001 -0.0013 0.0003 -0.0001
12 -0.0011 -0.0017 -0.0008 0.0000 -0.0008 0.0001 -0.0012 -0.0009
13 -0.0007 0.0006 0.0003 -0.0004 -0.0013 0.0001 -0.0001 0.0002
14 0.0001 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0001 -0.0000
15 -0.0001 -0.0003 -0.0001 -0.0003 0.0000 -0.0001 0.0000 -0.0001
16 -0.0043 0.0027 0.0021 -0.0012 -0.0005 -0.0010 -0.0028 -0.0013
17 0.0005 -0.0011 -0.0001 0.0008 0.0008 0.0047 -0.0006 0.0004
18 -0.0028 -0.0004 -0.0009 -0.0052 -0.0020 0.0002 -0.0050 -0.0019
19 -0.0151 -0.0182 0.0039 0.0251 -0.0171 -0.0006 -0.0365 -0.0081
20 0.0133 -0.0062 -0.0056 0.0123 -0.0014 -0.0022 0.0016 -0.0020
21 -0.0237 -0.0033 -0.0041 -0.0002 -0.0225 0.0033 0.0082 0.0038
22 0.0030 -0.0051 -0.0020 -0.0001 -0.1440 0.0041 -0.0059 -0.0322
23 0.0011 -0.0001 -0.0003 -0.0002 0.0010 -0.0698 0.0068 -0.0285
24 0.0016 -0.0038 -0.0008 -0.0010 -0.0010 0.0080 -0.1038 -0.0465
25 -0.0982 -0.2647 -0.1066 -0.0406 0.0003 0.0007 -0.0018 -0.0007
26 0.0979 -0.1082 -0.1027 -0.0194 0.0019 -0.0054 -0.0014 -0.0005
27 -0.1834 -0.0424 -0.0190 -0.0600 -0.0014 0.0014 -0.0007 -0.0017
28 0.0063 0.0033 -0.0236 -0.0088 0.0011 -0.0011 -0.0011 -0.0001
29 -0.0070 0.0055 -0.0092 -0.0006 -0.0002 0.0005 -0.0002 0.0002
30 0.0055 0.0013 -0.0021 -0.0053 0.0010 -0.0023 -0.0024 -0.0005
31 0.1032 -0.0103 0.0157 -0.0132 -0.0016 0.0012 0.0010 0.0000
32 -0.1076 -0.0071 0.0030 -0.0121 0.0001 0.0003 0.0005 -0.0001
33 0.2014 0.0012 0.0017 -0.0037 0.0001 0.0002 -0.0004 -0.0004
34 0.0012 0.2845 0.1180 0.0408 0.0020 0.0002 -0.0015 -0.0007
35 0.0017 0.1180 0.1050 0.0208 -0.0016 0.0032 0.0036 -0.0004
36 -0.0037 0.0408 0.0208 0.0693 0.0012 0.0004 -0.0047 -0.0010
37 0.0001 0.0020 -0.0016 0.0012 0.6797 -0.0450 0.0134 -0.2372
38 0.0002 0.0002 0.0032 0.0004 -0.0450 0.5397 0.3353 -0.1032
39 -0.0004 -0.0015 0.0036 -0.0047 0.0134 0.3353 0.7232 -0.1525
40 -0.0004 -0.0007 -0.0004 -0.0010 -0.2372 -0.1032 -0.1525 0.2329
41 -0.0002 -0.0002 -0.0008 -0.0003 -0.1019 -0.2179 -0.1706 0.1179
42 -0.0005 -0.0003 -0.0007 -0.0005 -0.1520 -0.1726 -0.3407 0.1732
43 -0.0006 -0.0023 0.0016 -0.0029 -0.2676 0.1433 0.1432 0.0471
44 0.0002 0.0020 -0.0005 0.0022 0.1439 -0.2542 -0.1675 0.0122
45 0.0001 -0.0015 0.0001 -0.0006 0.1377 -0.1691 -0.2739 0.0199
46 0.0013 -0.0003 -0.0005 0.0002 -0.0015 -0.0006 -0.0023 -0.0005
47 -0.0000 -0.0007 0.0004 -0.0009 -0.0005 0.0020 0.0013 0.0001
48 0.0008 -0.0006 0.0003 -0.0018 -0.0056 0.0015 0.0026 0.0008
49 0.0002 -0.0009 -0.0002 -0.0002 0.0001 0.0001 -0.0005 -0.0015
50 -0.0000 0.0005 0.0002 0.0004 0.0003 -0.0006 -0.0002 0.0008
51 -0.0003 -0.0001 0.0001 0.0003 0.0009 -0.0004 -0.0007 -0.0011
52 -0.0008 -0.0008 -0.0001 -0.0008 -0.0005 0.0004 -0.0001 -0.0011
53 -0.0008 -0.0002 0.0004 -0.0000 -0.0001 -0.0006 -0.0007 -0.0002
54 -0.0006 -0.0005 -0.0002 0.0005 0.0009 -0.0004 -0.0014 -0.0012
55 0.0001 -0.0002 0.0001 0.0001 -0.0023 0.0011 0.0024 -0.0007
56 0.0000 0.0000 0.0000 0.0000 0.0001 0.0012 0.0000 0.0002
57 -0.0003 0.0004 -0.0002 0.0001 0.0060 0.0006 0.0038 -0.0007
58 0.0001 -0.0001 -0.0000 0.0001 -0.0001 -0.0004 0.0003 -0.0017
59 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0002 -0.0001 0.0001
60 0.0002 -0.0004 -0.0002 -0.0001 -0.0009 -0.0003 -0.0014 0.0014
61 -0.0002 0.0003 0.0002 -0.0000 0.0003 -0.0007 0.0007 -0.0015
62 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0004 -0.0001 0.0001
63 0.0000 -0.0001 -0.0001 -0.0001 -0.0010 -0.0001 -0.0011 0.0009
41 42 43 44 45 46 47 48
1 -0.0005 -0.0011 -0.0004 -0.0008 -0.0000 -0.0003 0.0001 -0.0005
2 0.0002 0.0003 0.0012 -0.0003 -0.0012 -0.0000 0.0000 0.0000
3 0.0009 0.0023 0.0007 -0.0002 0.0000 -0.0006 0.0000 -0.0010
4 0.0003 0.0032 -0.0081 0.0041 0.0026 -0.0020 0.0000 -0.0011
5 0.0011 0.0008 0.0028 0.0021 -0.0005 -0.0002 -0.0013 0.0001
6 -0.0007 -0.0019 -0.0025 0.0007 0.0010 -0.0005 0.0001 -0.0017
7 -0.0009 -0.0012 -0.0015 0.0004 0.0009 -0.0022 0.0003 0.0044
8 0.0006 0.0007 -0.0006 0.0010 0.0009 0.0006 0.0058 -0.0006
9 0.0004 0.0017 0.0019 -0.0006 0.0009 0.0048 -0.0016 -0.0033
10 -0.0007 -0.0009 -0.0028 0.0012 0.0006 0.0240 -0.0012 -0.0134
11 0.0003 -0.0000 0.0004 0.0002 0.0000 -0.0029 -0.0011 -0.0015
12 -0.0002 0.0004 0.0010 -0.0000 0.0004 0.0050 0.0036 -0.0486
13 -0.0001 0.0000 0.0001 0.0001 -0.0000 -0.0005 0.0007 0.0009
14 0.0000 0.0000 -0.0000 -0.0000 -0.0001 0.0001 -0.0033 0.0012
15 0.0001 0.0003 0.0001 0.0001 0.0002 0.0039 -0.0023 -0.0005
16 -0.0003 -0.0009 -0.0019 0.0015 0.0003 -0.1140 -0.0050 -0.0157
17 0.0007 0.0009 -0.0002 0.0006 0.0011 -0.0019 -0.0691 0.0064
18 -0.0006 -0.0001 0.0002 0.0003 0.0005 -0.0207 0.0042 -0.1319
19 -0.0017 -0.0037 -0.0040 0.0004 0.0015 -0.0210 -0.0007 -0.0203
20 0.0023 -0.0009 0.0023 0.0008 0.0007 0.0022 -0.0025 0.0029
21 0.0004 0.0012 0.0026 -0.0008 -0.0030 -0.0351 0.0036 0.0122
22 -0.0145 -0.0239 -0.0352 0.0182 0.0165 -0.0058 0.0010 0.0007
23 0.0042 -0.0142 0.0353 -0.0027 -0.0114 0.0008 0.0046 -0.0008
24 -0.0119 -0.0104 0.0384 -0.0140 0.0033 0.0002 0.0011 0.0005
25 -0.0003 -0.0020 -0.0052 0.0012 -0.0047 -0.0026 -0.0019 -0.0001
26 0.0024 0.0008 0.0016 -0.0001 0.0056 0.0001 -0.0054 -0.0025
27 -0.0021 -0.0026 -0.0049 0.0021 -0.0061 -0.0007 -0.0003 0.0014
28 0.0004 0.0002 -0.0010 -0.0001 0.0003 -0.0015 0.0025 0.0026
29 0.0003 -0.0003 0.0005 0.0005 0.0005 0.0004 0.0002 -0.0001
30 0.0004 -0.0000 -0.0011 0.0008 0.0001 0.0003 -0.0001 0.0005
31 -0.0006 -0.0008 -0.0000 0.0003 -0.0016 -0.0038 -0.0002 0.0043
32 0.0002 0.0003 0.0002 0.0004 0.0002 -0.0022 0.0033 0.0029
33 -0.0002 -0.0005 -0.0006 0.0002 0.0001 0.0013 -0.0000 0.0008
34 -0.0002 -0.0003 -0.0023 0.0020 -0.0015 -0.0003 -0.0007 -0.0006
35 -0.0008 -0.0007 0.0016 -0.0005 0.0001 -0.0005 0.0004 0.0003
36 -0.0003 -0.0005 -0.0029 0.0022 -0.0006 0.0002 -0.0009 -0.0018
37 -0.1019 -0.1520 -0.2676 0.1439 0.1377 -0.0015 -0.0005 -0.0056
38 -0.2179 -0.1726 0.1433 -0.2542 -0.1691 -0.0006 0.0020 0.0015
39 -0.1706 -0.3407 0.1432 -0.1675 -0.2739 -0.0023 0.0013 0.0026
40 0.1179 0.1732 0.0471 0.0122 0.0199 -0.0005 0.0001 0.0008
41 0.2442 0.2668 -0.0069 -0.0339 -0.0822 0.0001 -0.0006 -0.0004
42 0.2668 0.4134 -0.0058 -0.0786 -0.0625 -0.0003 -0.0003 -0.0002
43 -0.0069 -0.0058 0.2633 -0.1778 -0.1725 -0.0010 0.0004 0.0007
44 -0.0339 -0.0786 -0.1778 0.2870 0.2533 0.0006 -0.0007 -0.0003
45 -0.0822 -0.0625 -0.1725 0.2533 0.3366 0.0001 -0.0007 -0.0009
46 0.0001 -0.0003 -0.0010 0.0006 0.0001 0.6766 -0.2899 -0.0094
47 -0.0006 -0.0003 0.0004 -0.0007 -0.0007 -0.2899 0.5702 0.1856
48 -0.0004 -0.0002 0.0007 -0.0003 -0.0009 -0.0094 0.1856 0.6971
49 -0.0007 -0.0014 -0.0015 -0.0002 -0.0012 -0.4056 0.2180 -0.0386
50 0.0004 0.0009 0.0004 0.0004 0.0008 0.2162 -0.2553 0.0144
51 0.0001 0.0001 -0.0010 0.0001 0.0000 -0.0367 0.0128 -0.1368
52 -0.0006 -0.0014 -0.0010 0.0000 -0.0006 -0.1487 0.0764 0.0727
53 0.0004 0.0004 -0.0008 0.0005 0.0004 0.0737 -0.2498 -0.2046
54 0.0004 -0.0001 -0.0014 0.0004 -0.0003 0.0776 -0.2055 -0.4010
55 -0.0005 -0.0009 -0.0006 0.0001 -0.0001 0.0057 -0.0014 0.0018
56 -0.0002 0.0001 -0.0004 -0.0002 0.0001 -0.0003 0.0013 0.0000
57 -0.0000 -0.0005 -0.0007 -0.0005 -0.0004 -0.0017 -0.0003 -0.0045
58 -0.0001 0.0007 -0.0013 0.0009 0.0014 -0.0008 0.0005 -0.0002
59 0.0002 0.0001 -0.0001 0.0001 0.0001 0.0000 -0.0004 -0.0001
60 -0.0003 -0.0002 0.0010 0.0004 0.0002 0.0014 0.0004 0.0003
61 0.0005 0.0016 -0.0014 0.0005 0.0012 -0.0012 0.0006 -0.0002
62 -0.0000 0.0000 -0.0000 -0.0001 -0.0000 0.0002 -0.0003 -0.0001
63 -0.0001 0.0003 0.0010 0.0002 0.0004 0.0010 0.0002 -0.0000
49 50 51 52 53 54 55 56
1 0.0001 0.0000 -0.0001 0.0001 -0.0001 0.0001 -0.0022 0.0001
2 -0.0000 0.0000 0.0000 0.0001 -0.0000 -0.0000 -0.0001 -0.0035
3 -0.0001 0.0001 0.0000 -0.0002 -0.0001 0.0000 -0.0003 0.0001
4 -0.0011 0.0007 -0.0016 0.0001 -0.0005 -0.0004 -0.0201 0.0008
5 0.0002 0.0002 0.0003 -0.0001 0.0003 -0.0001 0.0001 -0.0016
6 -0.0018 0.0008 -0.0018 -0.0011 -0.0008 -0.0031 0.0362 -0.0014
7 0.0001 0.0001 -0.0008 0.0014 0.0003 0.0007 -0.1123 0.0011
8 -0.0007 0.0006 0.0002 -0.0004 0.0010 0.0011 0.0011 -0.0754
9 -0.0022 0.0012 -0.0010 -0.0010 -0.0004 -0.0023 0.0162 0.0004
10 -0.0025 0.0010 -0.0027 -0.0015 -0.0018 -0.0058 0.0244 -0.0015
11 0.0010 0.0008 0.0037 -0.0003 0.0025 -0.0021 -0.0009 -0.0016
12 0.0004 -0.0004 -0.0069 -0.0016 -0.0028 -0.0068 0.0003 0.0005
13 0.0005 -0.0005 -0.0007 0.0003 0.0004 0.0006 -0.0009 -0.0003
14 0.0003 0.0001 0.0008 0.0005 -0.0004 -0.0016 0.0000 -0.0035
15 -0.0032 0.0012 -0.0021 -0.0003 0.0006 -0.0006 -0.0040 -0.0000
16 -0.0392 0.0226 -0.0387 0.0159 0.0024 0.0106 -0.0004 0.0002
17 0.0295 -0.0014 0.0229 -0.0070 0.0001 -0.0355 0.0005 0.0059
18 -0.0156 0.0090 -0.0001 -0.0118 -0.0193 -0.0518 -0.0061 0.0004
19 -0.0009 0.0006 -0.0001 -0.0019 0.0005 0.0014 -0.0027 0.0001
20 0.0023 0.0018 0.0017 -0.0014 0.0009 -0.0015 -0.0001 -0.0013
21 -0.0072 0.0027 -0.0068 0.0007 -0.0007 -0.0059 0.0019 -0.0003
22 -0.0019 0.0011 -0.0021 -0.0004 -0.0008 -0.0007 -0.0069 0.0005
23 -0.0008 0.0007 0.0001 -0.0007 0.0007 0.0009 0.0004 0.0059
24 -0.0009 0.0001 -0.0004 -0.0006 -0.0010 -0.0020 -0.0018 0.0003
25 -0.0037 0.0024 -0.0002 -0.0098 -0.0017 -0.0028 -0.0003 0.0000
26 0.0000 0.0022 0.0007 -0.0046 0.0004 0.0011 -0.0006 -0.0003
27 0.0001 -0.0007 0.0002 -0.0012 0.0000 -0.0025 0.0006 -0.0001
28 -0.0002 -0.0005 -0.0006 -0.0005 -0.0005 -0.0016 0.0001 0.0000
29 0.0004 0.0003 -0.0003 -0.0003 0.0005 -0.0003 0.0003 0.0001
30 0.0004 -0.0002 -0.0000 0.0003 0.0004 -0.0007 0.0002 -0.0000
31 -0.0008 0.0003 -0.0009 -0.0026 -0.0026 -0.0030 0.0002 -0.0000
32 0.0007 -0.0009 0.0000 -0.0007 -0.0002 -0.0012 0.0001 0.0000
33 0.0002 -0.0000 -0.0003 -0.0008 -0.0008 -0.0006 0.0001 0.0000
34 -0.0009 0.0005 -0.0001 -0.0008 -0.0002 -0.0005 -0.0002 0.0000
35 -0.0002 0.0002 0.0001 -0.0001 0.0004 -0.0002 0.0001 0.0000
36 -0.0002 0.0004 0.0003 -0.0008 -0.0000 0.0005 0.0001 0.0000
37 0.0001 0.0003 0.0009 -0.0005 -0.0001 0.0009 -0.0023 0.0001
38 0.0001 -0.0006 -0.0004 0.0004 -0.0006 -0.0004 0.0011 0.0012
39 -0.0005 -0.0002 -0.0007 -0.0001 -0.0007 -0.0014 0.0024 0.0000
40 -0.0015 0.0008 -0.0011 -0.0011 -0.0002 -0.0012 -0.0007 0.0002
41 -0.0007 0.0004 0.0001 -0.0006 0.0004 0.0004 -0.0005 -0.0002
42 -0.0014 0.0009 0.0001 -0.0014 0.0004 -0.0001 -0.0009 0.0001
43 -0.0015 0.0004 -0.0010 -0.0010 -0.0008 -0.0014 -0.0006 -0.0004
44 -0.0002 0.0004 0.0001 0.0000 0.0005 0.0004 0.0001 -0.0002
45 -0.0012 0.0008 0.0000 -0.0006 0.0004 -0.0003 -0.0001 0.0001
46 -0.4056 0.2162 -0.0367 -0.1487 0.0737 0.0776 0.0057 -0.0003
47 0.2180 -0.2553 0.0128 0.0764 -0.2498 -0.2055 -0.0014 0.0013
48 -0.0386 0.0144 -0.1368 0.0727 -0.2046 -0.4010 0.0018 0.0000
49 0.4691 -0.3080 0.0187 -0.0228 0.0621 0.0367 -0.0012 -0.0001
50 -0.3080 0.2968 0.0174 0.0717 -0.0421 -0.0355 0.0003 -0.0002
51 0.0187 0.0174 0.1254 0.0617 -0.0544 0.0177 -0.0005 -0.0001
52 -0.0228 0.0717 0.0617 0.1695 -0.1394 -0.1155 -0.0008 0.0001
53 0.0621 -0.0421 -0.0544 -0.1394 0.2889 0.2737 0.0005 -0.0002
54 0.0367 -0.0355 0.0177 -0.1155 0.2737 0.4421 -0.0006 0.0005
55 -0.0012 0.0003 -0.0005 -0.0008 0.0005 -0.0006 0.9096 -0.0180
56 -0.0001 -0.0002 -0.0001 0.0001 -0.0002 0.0005 -0.0180 0.2625
57 -0.0006 0.0005 -0.0001 0.0000 -0.0003 -0.0003 0.1420 -0.0103
58 0.0010 -0.0002 -0.0002 0.0009 -0.0003 0.0000 -0.2284 0.0050
59 -0.0001 0.0000 0.0001 -0.0001 0.0000 0.0001 0.0047 -0.0956
60 0.0003 -0.0004 -0.0021 -0.0000 -0.0001 -0.0018 -0.1755 0.0084
61 0.0005 0.0002 0.0005 0.0009 -0.0008 0.0000 -0.5673 0.0109
62 -0.0003 0.0002 0.0000 -0.0001 0.0002 0.0003 0.0109 -0.0957
63 -0.0003 0.0001 -0.0021 0.0002 -0.0005 -0.0019 -0.0059 0.0001
57 58 59 60 61 62 63
1 -0.0033 -0.0002 -0.0001 0.0032 0.0002 0.0000 0.0010
2 -0.0000 0.0000 -0.0004 -0.0000 0.0001 0.0010 -0.0000
3 0.0013 0.0012 -0.0001 -0.0043 -0.0015 0.0000 -0.0010
4 0.0231 -0.0060 0.0001 0.0008 -0.0022 0.0001 0.0007
5 -0.0010 0.0001 0.0011 0.0001 -0.0000 0.0046 0.0002
6 0.0062 0.0042 -0.0001 -0.0059 0.0075 -0.0002 -0.0065
7 0.0164 0.0133 0.0001 -0.0246 -0.0585 0.0012 0.0441
8 0.0006 -0.0003 0.0119 0.0014 0.0014 0.0119 -0.0010
9 -0.1285 0.0087 0.0007 -0.0683 0.0121 -0.0003 0.0029
10 0.0140 -0.0023 0.0001 0.0073 -0.0034 -0.0001 0.0028
11 -0.0000 0.0002 0.0046 -0.0001 0.0000 0.0011 0.0002
12 -0.0390 0.0012 0.0002 -0.0059 0.0001 0.0003 -0.0075
13 -0.0010 -0.0009 0.0000 -0.0010 -0.0015 -0.0002 0.0018
14 0.0001 -0.0000 0.0010 -0.0001 -0.0001 -0.0004 -0.0001
15 -0.0002 0.0017 0.0000 0.0003 0.0039 -0.0001 -0.0026
16 -0.0050 0.0004 0.0000 -0.0011 -0.0011 -0.0001 0.0013
17 0.0004 -0.0001 0.0002 0.0002 -0.0000 0.0005 -0.0000
18 -0.0031 0.0015 0.0001 -0.0021 0.0020 -0.0001 -0.0003
19 0.0020 -0.0004 -0.0000 -0.0005 -0.0014 0.0000 0.0009
20 0.0001 0.0001 0.0002 0.0000 0.0001 0.0002 -0.0001
21 -0.0047 0.0006 0.0000 -0.0016 0.0001 0.0000 -0.0006
22 -0.0027 0.0006 -0.0001 0.0008 -0.0016 -0.0000 0.0022
23 -0.0000 0.0000 0.0005 0.0001 0.0000 0.0002 0.0001
24 0.0035 0.0005 -0.0000 -0.0023 0.0001 -0.0001 -0.0002
25 0.0007 0.0003 -0.0001 0.0001 0.0004 -0.0000 0.0006
26 0.0010 0.0001 -0.0001 -0.0003 0.0002 -0.0001 -0.0002
27 -0.0009 0.0008 -0.0000 0.0001 0.0002 -0.0000 -0.0000
28 0.0001 -0.0000 -0.0000 -0.0001 0.0001 -0.0000 0.0001
29 -0.0005 -0.0000 0.0000 0.0005 -0.0004 0.0001 0.0002
30 -0.0001 0.0001 0.0000 0.0001 -0.0002 0.0000 0.0000
31 -0.0001 -0.0001 -0.0000 0.0001 -0.0002 -0.0000 0.0002
32 -0.0001 -0.0000 0.0000 -0.0002 0.0002 0.0000 -0.0001
33 -0.0003 0.0001 -0.0000 0.0002 -0.0002 -0.0000 0.0000
34 0.0004 -0.0001 0.0000 -0.0004 0.0003 0.0000 -0.0001
35 -0.0002 -0.0000 0.0000 -0.0002 0.0002 0.0000 -0.0001
36 0.0001 0.0001 -0.0000 -0.0001 -0.0000 -0.0000 -0.0001
37 0.0060 -0.0001 -0.0000 -0.0009 0.0003 0.0000 -0.0010
38 0.0006 -0.0004 -0.0002 -0.0003 -0.0007 -0.0004 -0.0001
39 0.0038 0.0003 -0.0001 -0.0014 0.0007 -0.0001 -0.0011
40 -0.0007 -0.0017 0.0001 0.0014 -0.0015 0.0001 0.0009
41 -0.0000 -0.0001 0.0002 -0.0003 0.0005 -0.0000 -0.0001
42 -0.0005 0.0007 0.0001 -0.0002 0.0016 0.0000 0.0003
43 -0.0007 -0.0013 -0.0001 0.0010 -0.0014 -0.0000 0.0010
44 -0.0005 0.0009 0.0001 0.0004 0.0005 -0.0001 0.0002
45 -0.0004 0.0014 0.0001 0.0002 0.0012 -0.0000 0.0004
46 -0.0017 -0.0008 0.0000 0.0014 -0.0012 0.0002 0.0010
47 -0.0003 0.0005 -0.0004 0.0004 0.0006 -0.0003 0.0002
48 -0.0045 -0.0002 -0.0001 0.0003 -0.0002 -0.0001 -0.0000
49 -0.0006 0.0010 -0.0001 0.0003 0.0005 -0.0003 -0.0003
50 0.0005 -0.0002 0.0000 -0.0004 0.0002 0.0002 0.0001
51 -0.0001 -0.0002 0.0001 -0.0021 0.0005 0.0000 -0.0021
52 0.0000 0.0009 -0.0001 -0.0000 0.0009 -0.0001 0.0002
53 -0.0003 -0.0003 0.0000 -0.0001 -0.0008 0.0002 -0.0005
54 -0.0003 0.0000 0.0001 -0.0018 0.0000 0.0003 -0.0019
55 0.1420 -0.2284 0.0047 -0.1755 -0.5673 0.0109 -0.0059
56 -0.0103 0.0050 -0.0956 0.0084 0.0109 -0.0957 0.0001
57 0.7643 -0.1768 0.0082 -0.4778 -0.0038 0.0001 -0.1377
58 -0.1768 0.3116 -0.0090 0.2491 -0.0821 0.0037 -0.0939
59 0.0082 -0.0090 0.0421 -0.0112 0.0033 0.0354 0.0026
60 -0.4778 0.2491 -0.0112 0.5577 -0.0643 0.0019 -0.0033
61 -0.0038 -0.0821 0.0033 -0.0643 0.7037 -0.0134 0.0512
62 0.0001 0.0037 0.0354 0.0019 -0.0134 0.0427 -0.0048
63 -0.1377 -0.0939 0.0026 -0.0033 0.0512 -0.0048 0.1566
finite difference derivative dipole; delta = 1.0000000000000000E-002
X vector of derivative dipole (au) [debye/angstrom]
d_dipole_x/ = 0.1227 [ 0.5895]
d_dipole_x/ = 0.0159 [ 0.0765]
d_dipole_x/ = 0.0100 [ 0.0482]
d_dipole_x/ = -0.0051 [ -0.0245]
d_dipole_x/ = -0.0448 [ -0.2154]
d_dipole_x/ = -0.0514 [ -0.2470]
d_dipole_x/ = -0.1484 [ -0.7130]
d_dipole_x/ = 0.0010 [ 0.0048]
d_dipole_x/ = 0.0501 [ 0.2407]
d_dipole_x/ = -0.1884 [ -0.9049]
d_dipole_x/ = 0.0251 [ 0.1203]
d_dipole_x/ = -0.0400 [ -0.1921]
d_dipole_x/ = 0.1722 [ 0.8270]
d_dipole_x/ = 0.0041 [ 0.0198]
d_dipole_x/ = -0.0003 [ -0.0014]
d_dipole_x/ = -0.1213 [ -0.5826]
d_dipole_x/ = 0.0404 [ 0.1938]
d_dipole_x/ = 0.0576 [ 0.2766]
d_dipole_x/ = 0.1080 [ 0.5190]
d_dipole_x/ = 0.0251 [ 0.1206]
d_dipole_x/ = -0.1243 [ -0.5971]
d_dipole_x/ = -0.0091 [ -0.0435]
d_dipole_x/ = -0.0214 [ -0.1029]
d_dipole_x/ = 0.1162 [ 0.5583]
d_dipole_x/ = -0.0712 [ -0.3419]
d_dipole_x/ = 0.0531 [ 0.2552]
d_dipole_x/ = 0.0431 [ 0.2070]
d_dipole_x/ = 0.0833 [ 0.4000]
d_dipole_x/ = -0.0322 [ -0.1548]
d_dipole_x/ = -0.0098 [ -0.0468]
d_dipole_x/ = 0.0116 [ 0.0559]
d_dipole_x/ = 0.0519 [ 0.2494]
d_dipole_x/ = -0.0321 [ -0.1541]
d_dipole_x/ = 0.0028 [ 0.0137]
d_dipole_x/ = -0.0126 [ -0.0605]
d_dipole_x/ = -0.0379 [ -0.1822]
d_dipole_x/ = 1.3581 [ 6.5232]
d_dipole_x/ = -0.0564 [ -0.2710]
d_dipole_x/ = 0.1354 [ 0.6505]
d_dipole_x/ = -0.6838 [ -3.2842]
d_dipole_x/ = -0.0405 [ -0.1946]
d_dipole_x/ = -0.1283 [ -0.6160]
d_dipole_x/ = -0.6960 [ -3.3432]
d_dipole_x/ = 0.1082 [ 0.5195]
d_dipole_x/ = 0.0091 [ 0.0436]
d_dipole_x/ = 0.9762 [ 4.6891]
d_dipole_x/ = -0.6310 [ -3.0309]
d_dipole_x/ = 0.2541 [ 1.2204]
d_dipole_x/ = -0.8006 [ -3.8454]
d_dipole_x/ = 0.3669 [ 1.7624]
d_dipole_x/ = -0.1913 [ -0.9188]
d_dipole_x/ = -0.5506 [ -2.6445]
d_dipole_x/ = 0.2722 [ 1.3073]
d_dipole_x/ = 0.1263 [ 0.6069]
d_dipole_x/ = 1.5222 [ 7.3113]
d_dipole_x/ = -0.0294 [ -0.1412]
d_dipole_x/ = -0.0663 [ -0.3187]
d_dipole_x/ = -0.7293 [ -3.5032]
d_dipole_x/ = 0.0150 [ 0.0718]
d_dipole_x/ = -0.2840 [ -1.3641]
d_dipole_x/ = -1.0553 [ -5.0686]
d_dipole_x/ = 0.0152 [ 0.0730]
d_dipole_x/ = 0.1357 [ 0.6517]
Y vector of derivative dipole (au) [debye/angstrom]
d_dipole_y/ = -0.0032 [ -0.0154]
d_dipole_y/ = 0.1142 [ 0.5484]
d_dipole_y/ = -0.0003 [ -0.0015]
d_dipole_y/ = 0.0204 [ 0.0981]
d_dipole_y/ = 0.0094 [ 0.0450]
d_dipole_y/ = -0.0014 [ -0.0068]
d_dipole_y/ = 0.0017 [ 0.0079]
d_dipole_y/ = 0.0241 [ 0.1158]
d_dipole_y/ = 0.0030 [ 0.0146]
d_dipole_y/ = 0.0102 [ 0.0489]
d_dipole_y/ = 0.0065 [ 0.0314]
d_dipole_y/ = -0.0156 [ -0.0749]
d_dipole_y/ = -0.0016 [ -0.0076]
d_dipole_y/ = 0.1146 [ 0.5506]
d_dipole_y/ = 0.0025 [ 0.0119]
d_dipole_y/ = 0.0406 [ 0.1952]
d_dipole_y/ = -0.0261 [ -0.1252]
d_dipole_y/ = -0.0187 [ -0.0898]
d_dipole_y/ = 0.0030 [ 0.0144]
d_dipole_y/ = 0.0335 [ 0.1608]
d_dipole_y/ = -0.0079 [ -0.0380]
d_dipole_y/ = -0.0037 [ -0.0178]
d_dipole_y/ = -0.0182 [ -0.0875]
d_dipole_y/ = -0.0381 [ -0.1831]
d_dipole_y/ = 0.0264 [ 0.1268]
d_dipole_y/ = 0.0246 [ 0.1183]
d_dipole_y/ = -0.0370 [ -0.1779]
d_dipole_y/ = -0.0148 [ -0.0711]
d_dipole_y/ = 0.0150 [ 0.0722]
d_dipole_y/ = 0.0212 [ 0.1019]
d_dipole_y/ = 0.0412 [ 0.1977]
d_dipole_y/ = 0.0469 [ 0.2255]
d_dipole_y/ = 0.0211 [ 0.1016]
d_dipole_y/ = -0.0370 [ -0.1776]
d_dipole_y/ = 0.0550 [ 0.2641]
d_dipole_y/ = -0.0294 [ -0.1414]
d_dipole_y/ = -0.0896 [ -0.4302]
d_dipole_y/ = 0.8074 [ 3.8779]
d_dipole_y/ = 0.7070 [ 3.3961]
d_dipole_y/ = -0.1567 [ -0.7527]
d_dipole_y/ = -0.4829 [ -2.3196]
d_dipole_y/ = -0.3628 [ -1.7427]
d_dipole_y/ = 0.2474 [ 1.1884]
d_dipole_y/ = -0.5256 [ -2.5245]
d_dipole_y/ = -0.3154 [ -1.5151]
d_dipole_y/ = -0.6191 [ -2.9735]
d_dipole_y/ = 0.8817 [ 4.2352]
d_dipole_y/ = 0.3605 [ 1.7316]
d_dipole_y/ = 0.4270 [ 2.0511]
d_dipole_y/ = -0.5437 [ -2.6117]
d_dipole_y/ = 0.0013 [ 0.0064]
d_dipole_y/ = 0.1705 [ 0.8188]
d_dipole_y/ = -0.5356 [ -2.5727]
d_dipole_y/ = -0.3672 [ -1.7635]
d_dipole_y/ = -0.0256 [ -0.1231]
d_dipole_y/ = 0.2241 [ 1.0764]
d_dipole_y/ = -0.0118 [ -0.0568]
d_dipole_y/ = 0.0124 [ 0.0595]
d_dipole_y/ = -0.2176 [ -1.0453]
d_dipole_y/ = 0.0133 [ 0.0637]
d_dipole_y/ = 0.0227 [ 0.1092]
d_dipole_y/ = -0.2176 [ -1.0453]
d_dipole_y/ = 0.0010 [ 0.0047]
Z vector of derivative dipole (au) [debye/angstrom]
d_dipole_z/ = 0.0354 [ 0.1701]
d_dipole_z/ = -0.0117 [ -0.0560]
d_dipole_z/ = 0.1766 [ 0.8484]
d_dipole_z/ = -0.1202 [ -0.5771]
d_dipole_z/ = 0.0173 [ 0.0829]
d_dipole_z/ = -0.1643 [ -0.7892]
d_dipole_z/ = 0.0869 [ 0.4173]
d_dipole_z/ = 0.0077 [ 0.0370]
d_dipole_z/ = -0.1845 [ -0.8860]
d_dipole_z/ = 0.0265 [ 0.1273]
d_dipole_z/ = 0.0532 [ 0.2554]
d_dipole_z/ = 0.0852 [ 0.4093]
d_dipole_z/ = -0.0263 [ -0.1265]
d_dipole_z/ = -0.0172 [ -0.0825]
d_dipole_z/ = 0.1338 [ 0.6426]
d_dipole_z/ = 0.1403 [ 0.6741]
d_dipole_z/ = -0.0049 [ -0.0235]
d_dipole_z/ = -0.1128 [ -0.5420]
d_dipole_z/ = -0.1284 [ -0.6168]
d_dipole_z/ = -0.0323 [ -0.1551]
d_dipole_z/ = 0.2008 [ 0.9645]
d_dipole_z/ = 0.0239 [ 0.1148]
d_dipole_z/ = -0.0293 [ -0.1408]
d_dipole_z/ = -0.2002 [ -0.9617]
d_dipole_z/ = 0.0332 [ 0.1594]
d_dipole_z/ = -0.0794 [ -0.3816]
d_dipole_z/ = -0.1255 [ -0.6029]
d_dipole_z/ = -0.0081 [ -0.0391]
d_dipole_z/ = 0.0487 [ 0.2338]
d_dipole_z/ = 0.0928 [ 0.4456]
d_dipole_z/ = -0.0190 [ -0.0912]
d_dipole_z/ = -0.0077 [ -0.0371]
d_dipole_z/ = 0.0458 [ 0.2198]
d_dipole_z/ = -0.0448 [ -0.2150]
d_dipole_z/ = -0.0469 [ -0.2254]
d_dipole_z/ = 0.0460 [ 0.2208]
d_dipole_z/ = 0.1104 [ 0.5304]
d_dipole_z/ = 0.7026 [ 3.3747]
d_dipole_z/ = 0.9071 [ 4.3568]
d_dipole_z/ = -0.2698 [ -1.2959]
d_dipole_z/ = -0.3503 [ -1.6823]
d_dipole_z/ = -0.6964 [ -3.3448]
d_dipole_z/ = 0.1979 [ 0.9507]
d_dipole_z/ = -0.3634 [ -1.7453]
d_dipole_z/ = -0.6584 [ -3.1625]
d_dipole_z/ = 0.2671 [ 1.2831]
d_dipole_z/ = 0.3293 [ 1.5818]
d_dipole_z/ = 1.2043 [ 5.7846]
d_dipole_z/ = -0.0375 [ -0.1802]
d_dipole_z/ = -0.1185 [ -0.5690]
d_dipole_z/ = -0.5623 [ -2.7008]
d_dipole_z/ = -0.0771 [ -0.3702]
d_dipole_z/ = -0.2390 [ -1.1478]
d_dipole_z/ = -0.8092 [ -3.8866]
d_dipole_z/ = -0.0658 [ -0.3160]
d_dipole_z/ = -0.0117 [ -0.0560]
d_dipole_z/ = 1.5890 [ 7.6321]
d_dipole_z/ = -0.0175 [ -0.0841]
d_dipole_z/ = 0.0131 [ 0.0630]
d_dipole_z/ = -0.9711 [ -4.6643]
d_dipole_z/ = -0.1182 [ -0.5675]
d_dipole_z/