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=48655
bylaska@archive.emsl.pnl.gov:chemdb2/2/6/nwchemarrows.out-720619-2018-11-5-13:37:52
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 90424 ########################
#
# NWChemJobId: 5be06d2d49db98cb15830ffa
#
# NWChem Input Generation (tnt_submit5) - The current time is Mon Nov 5 08:17:39 2018
# - adding tag osmiles:COc1ccc(cc1N(=O)=O)N(=O)=O:osmiles to input deck.
#
# - pubchem_synonyms = ['2,4-DINITROANISOLE', '1-Methoxy-2,4-dinitrobenzene', '119-27-7', 'Dinitroanisole', '2,4-Dinitroanisol', '2,4-Dinitrophenyl methyl ether', 'Benzene, 1-methoxy-2,4-dinitro-', 'Anisole, 2,4-dinitro-', '2,4-Dinitrophenylmethyl ether'
#
# - queue_number = 90424
# - mformula = C7H6N2O5
# - name = COC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-]
# - smiles = COc1ccc(cc1N(=O)=O)N(=O)=O
# - csmiles = COc1ccc(cc1N(=O)=O)N(=O)=O
# - InChI = InChI=1S/C7H6N2O5/c1-14-7-3-2-5(8(10)11)4-6(7)9(12)13/h2-4H,1H3
# - InChIKey = CVYZVNVPQRKDLW-UHFFFAOYSA-N
# - pubchem_cid = 8385
# - pubchem_smiles = COC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-]
# - pubchem_iupac = 1-methoxy-2,4-dinitrobenzene
# - pubchem_synonym0 = 2,4-DINITROANISOLE
# - theory = pspw
# - pspw4 = True
# - paw = False
# - xc = pbe
# - basis = default
# - basisHZ = default
# - theory_property = pspw
# - property_pspw4 = True
# - property_paw = False
# - xc_property = pbe
# - basis_property = default
# - basisHZ_property = default
# - type = ovb
# - solvation_type =
# - charge = 0
# - mult = 1
# - babel gen. xyz = True
# - cactus gen. xyz = False
# - bonds rotated = False
# - machine = Shirky
# - emailresults =
#
# - twirl webpage = TwirlMol Link
# - image webpage = GIF Image Link
# - nmrdb webpage = 1H NMR prediction
# - nmrdb webpage = 13C NMR prediction
# - nmrdb webpage = COSY prediction
# - nmrdb webpage = HSQC/HMBC prediction
#
#
#
# O O
# ___ ___
# ___ \_ _/ ___
# \_ _/
# N
#
#
#
# |
# |
# |
# |
# |
# H __ H
# __ __/ \__ __
# \__ _/ __ \_ _/
# \_ __/ __/ \__ _/
# \_/ _/ \__/
# | _/ |
# | | |
# | | |
# | | |
# | | |
# | | |
# | | |
# | __ | O
# |_ \__ _ _/
# ___/ \__ \_ __/ \___ _/ _/
# ___/ \_ \_ _/ \__ / _/
# \__ __/ /
# H \__/ N
# |
# |
# | | |
# | | |
# | H | |
#
#
# O / O
# /
# ___ /
# \___ /
# \/________ H
# |
# |
# |
# |
# |
# |
#
#
# H
#
#
#
#
#
title "swnc: ovb theory=pspw xc=pbe formula=C7H6N2O5 charge=0 mult=1 machinejob:Shirky "
#vtag= osmiles:COc1ccc(cc1N(=O)=O)N(=O)=O:osmiles
echo
start pspw-pbe-C7H6N2O5-90424
memory 1900 mb
charge 0
geometry units angstroms print xyz noautosym
C -0.283125 -1.343582 0.130386
C -0.864963 -0.060517 0.052032
C -0.096105 1.079119 -0.064687
C 1.280870 0.950072 -0.149195
C 1.890423 -0.295114 -0.090281
C 1.114122 -1.431148 0.057425
N 2.105353 2.154298 -0.299546
O 3.320527 2.003353 -0.357513
O 1.529536 3.233371 -0.357690
N -2.327092 0.116098 0.089266
O -2.750438 1.070200 0.729785
O -3.010292 -0.674842 -0.541160
O -1.092592 -2.390907 0.311113
C -0.531451 -3.700548 0.428574
H -0.562148 2.050659 -0.095272
H 2.965007 -0.362645 -0.153899
H 1.596968 -2.392597 0.119035
H -1.379405 -4.362230 0.567160
H 0.131705 -3.766001 1.291683
H 0.004227 -3.977275 -0.479710
end
nwpw
cutoff 50.0
mult 1
xc pbe96
lmbfgs
end
nwpw
simulation_cell
boundary_conditions aperiodic
lattice_vectors
-11.991166 -26.734487 2.940476
-24.285423 10.932230 0.359476
0.937386 1.506327 17.517990
end
end
driver; default; 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-pbe-C7H6N2O5-90424.emovecs
orbital 1 lumo-restricted.cube
end
end
task pspw pspw_dplot
######################### END NWCHEM INPUT DECK - NWJOB 90424 ########################
================================================================================
Northwest Computational Chemistry Package (NWChem) 6.8
------------------------------------------------------
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 = arrow7
program = /home/bylaska/bin/nwchem
date = Mon Nov 5 08:35:08 2018
compiled = Sun_Nov_26_12:45:38_2017
source = /home/bylaska/nwchem-releases/nwchem
nwchem branch = Development
nwchem revision = 29635
ga revision = N/A
input = /home/bylaska/Projects/Work/RUNARROWS/nwchemarrows.nw
prefix = pspw-pbe-C7H6N2O5-90424.
data base = /home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C7H6N2O5-90424.db
status = startup
nproc = 32
time left = -1s
Memory information
------------------
heap = 62259198 doubles = 475.0 Mbytes
stack = 62259195 doubles = 475.0 Mbytes
global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack)
total = 249036793 doubles = 1900.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = /home/bylaska/Projects/Work/RUNARROWS
0 scratch = /home/bylaska/Projects/Work/RUNARROWS
NWChem Input Module
-------------------
swnc: ovb theory=pspw xc=pbe formula=C7H6N2O5 charge=0 mult=1 machinejob:Shirky
-------------------------------------------------------------------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
Geometry "geometry" -> ""
-------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.28544593 -1.34556019 0.12804442
2 C 6.0000 -0.86728393 -0.06249519 0.04969042
3 C 6.0000 -0.09842593 1.07714081 -0.06702858
4 C 6.0000 1.27854907 0.94809381 -0.15153658
5 C 6.0000 1.88810207 -0.29709219 -0.09262258
6 C 6.0000 1.11180107 -1.43312619 0.05508342
7 N 7.0000 2.10303207 2.15231981 -0.30188758
8 O 8.0000 3.31820607 2.00137481 -0.35985458
9 O 8.0000 1.52721507 3.23139281 -0.36003158
10 N 7.0000 -2.32941293 0.11411981 0.08692442
11 O 8.0000 -2.75275893 1.06822181 0.72744342
12 O 8.0000 -3.01261293 -0.67682019 -0.54350158
13 O 8.0000 -1.09491293 -2.39288519 0.30877142
14 C 6.0000 -0.53377193 -3.70252619 0.42623242
15 H 1.0000 -0.56446893 2.04868081 -0.09761358
16 H 1.0000 2.96268607 -0.36462319 -0.15624058
17 H 1.0000 1.59464707 -2.39457519 0.11669342
18 H 1.0000 -1.38172593 -4.36420819 0.56481842
19 H 1.0000 0.12938407 -3.76797919 1.28934142
20 H 1.0000 0.00190607 -3.97925319 -0.48205158
Atomic Mass
-----------
C 12.000000
N 14.003070
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 886.2496268080
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 1.41100
2 Stretch 1 6 1.40189
3 Stretch 1 13 1.33596
4 Stretch 2 3 1.37969
5 Stretch 2 10 1.47323
6 Stretch 3 4 1.38559
7 Stretch 3 15 1.07797
8 Stretch 4 5 1.38763
9 Stretch 4 7 1.46715
10 Stretch 5 6 1.38385
11 Stretch 5 16 1.07858
12 Stretch 6 17 1.07765
13 Stretch 7 8 1.22588
14 Stretch 7 9 1.22448
15 Stretch 10 11 1.22466
16 Stretch 10 12 1.22057
17 Stretch 13 14 1.42963
18 Stretch 14 18 1.08446
19 Stretch 14 19 1.09042
20 Stretch 14 20 1.09019
21 Bend 1 2 3 121.73679
22 Bend 1 2 10 121.12190
23 Bend 1 6 5 120.89014
24 Bend 1 6 17 119.95538
25 Bend 1 13 14 119.43559
26 Bend 2 1 6 117.70386
27 Bend 2 1 13 118.06865
28 Bend 2 3 4 118.81838
29 Bend 2 3 15 120.39312
30 Bend 2 10 11 116.72418
31 Bend 2 10 12 117.69620
32 Bend 3 2 10 117.14121
33 Bend 3 4 5 121.16679
34 Bend 3 4 7 119.22717
35 Bend 4 3 15 120.78748
36 Bend 4 5 6 119.65420
37 Bend 4 5 16 119.42791
38 Bend 4 7 8 117.44080
39 Bend 4 7 9 117.64065
40 Bend 5 4 7 119.60578
41 Bend 5 6 17 119.15430
42 Bend 6 1 13 124.19239
43 Bend 6 5 16 120.91665
44 Bend 8 7 9 124.91855
45 Bend 11 10 12 125.55569
46 Bend 13 14 18 105.22033
47 Bend 13 14 19 111.02234
48 Bend 13 14 20 110.91250
49 Bend 18 14 19 109.74018
50 Bend 18 14 20 109.62097
51 Bend 19 14 20 110.20615
52 Torsion 1 2 3 4 2.07241
53 Torsion 1 2 3 15 -178.29232
54 Torsion 1 2 10 11 140.44130
55 Torsion 1 2 10 12 -41.23808
56 Torsion 1 6 5 4 0.87132
57 Torsion 1 6 5 16 -179.53687
58 Torsion 1 13 14 18 179.93543
59 Torsion 1 13 14 19 61.27914
60 Torsion 1 13 14 20 -61.60704
61 Torsion 2 1 6 5 -0.18397
62 Torsion 2 1 6 17 179.65827
63 Torsion 2 1 13 14 -178.42654
64 Torsion 2 3 4 5 -1.35315
65 Torsion 2 3 4 7 178.83144
66 Torsion 3 2 1 6 -1.31320
67 Torsion 3 2 1 13 176.62321
68 Torsion 3 2 10 11 -39.67278
69 Torsion 3 2 10 12 138.64783
70 Torsion 3 4 5 6 -0.09753
71 Torsion 3 4 5 16 -179.69546
72 Torsion 3 4 7 8 179.28098
73 Torsion 3 4 7 9 -0.71923
74 Torsion 4 3 2 10 -177.81276
75 Torsion 4 5 6 17 -178.97216
76 Torsion 5 4 3 15 179.01307
77 Torsion 5 4 7 8 -0.53735
78 Torsion 5 4 7 9 179.46243
79 Torsion 5 6 1 13 -177.98253
80 Torsion 6 1 2 10 178.56743
81 Torsion 6 1 13 14 -0.63540
82 Torsion 6 5 4 7 179.71719
83 Torsion 7 4 3 15 -0.80234
84 Torsion 7 4 5 16 0.11926
85 Torsion 10 2 1 13 -3.49616
86 Torsion 10 2 3 15 1.82251
87 Torsion 13 1 6 17 1.85971
88 Torsion 16 5 6 17 0.61965
XYZ format geometry
-------------------
20
geometry
C -0.28544593 -1.34556019 0.12804442
C -0.86728393 -0.06249519 0.04969042
C -0.09842593 1.07714081 -0.06702858
C 1.27854907 0.94809381 -0.15153658
C 1.88810207 -0.29709219 -0.09262258
C 1.11180107 -1.43312619 0.05508342
N 2.10303207 2.15231981 -0.30188758
O 3.31820607 2.00137481 -0.35985458
O 1.52721507 3.23139281 -0.36003158
N -2.32941293 0.11411981 0.08692442
O -2.75275893 1.06822181 0.72744342
O -3.01261293 -0.67682019 -0.54350158
O -1.09491293 -2.39288519 0.30877142
C -0.53377193 -3.70252619 0.42623242
H -0.56446893 2.04868081 -0.09761358
H 2.96268607 -0.36462319 -0.15624058
H 1.59464707 -2.39457519 0.11669342
H -1.38172593 -4.36420819 0.56481842
H 0.12938407 -3.76797919 1.28934142
H 0.00190607 -3.97925319 -0.48205158
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.66641 | 1.41100
3 C | 2 C | 2.60723 | 1.37969
4 C | 3 C | 2.61838 | 1.38559
5 C | 4 C | 2.62224 | 1.38763
6 C | 1 C | 2.64918 | 1.40189
6 C | 5 C | 2.61509 | 1.38385
7 N | 4 C | 2.77252 | 1.46715
8 O | 7 N | 2.31659 | 1.22588
9 O | 7 N | 2.31393 | 1.22448
10 N | 2 C | 2.78400 | 1.47323
11 O | 10 N | 2.31428 | 1.22466
12 O | 10 N | 2.30654 | 1.22057
13 O | 1 C | 2.52460 | 1.33596
14 C | 13 O | 2.70160 | 1.42963
15 H | 3 C | 2.03707 | 1.07797
16 H | 5 C | 2.03822 | 1.07858
17 H | 6 C | 2.03646 | 1.07765
18 H | 14 C | 2.04933 | 1.08446
19 H | 14 C | 2.06060 | 1.09042
20 H | 14 C | 2.06016 | 1.09019
------------------------------------------------------------------------------
number of included internuclear distances: 20
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 C | 6 C | 117.70
2 C | 1 C | 13 O | 118.07
6 C | 1 C | 13 O | 124.19
1 C | 2 C | 3 C | 121.74
1 C | 2 C | 10 N | 121.12
3 C | 2 C | 10 N | 117.14
2 C | 3 C | 4 C | 118.82
2 C | 3 C | 15 H | 120.39
4 C | 3 C | 15 H | 120.79
3 C | 4 C | 5 C | 121.17
3 C | 4 C | 7 N | 119.23
5 C | 4 C | 7 N | 119.61
4 C | 5 C | 6 C | 119.65
4 C | 5 C | 16 H | 119.43
6 C | 5 C | 16 H | 120.92
1 C | 6 C | 5 C | 120.89
1 C | 6 C | 17 H | 119.96
5 C | 6 C | 17 H | 119.15
4 C | 7 N | 8 O | 117.44
4 C | 7 N | 9 O | 117.64
8 O | 7 N | 9 O | 124.92
2 C | 10 N | 11 O | 116.72
2 C | 10 N | 12 O | 117.70
11 O | 10 N | 12 O | 125.56
1 C | 13 O | 14 C | 119.44
13 O | 14 C | 18 H | 105.22
13 O | 14 C | 19 H | 111.02
13 O | 14 C | 20 H | 110.91
18 H | 14 C | 19 H | 109.74
18 H | 14 C | 20 H | 109.62
19 H | 14 C | 20 H | 110.21
------------------------------------------------------------------------------
number of included internuclear angles: 31
==============================================================================
Deleted DRIVER restart files
NWChem Geometry Optimization
----------------------------
swnc: ovb theory=pspw xc=pbe formula=C7H6N2O5 charge=0 mult=1 machinejob:Shirky
no constraints, skipping 0.0000000000000000
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
Variables with the same non-blank name are constrained to be equal
Using diagonal initial Hessian
Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10
--------
Step 0
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.28544593 -1.34556019 0.12804442
2 C 6.0000 -0.86728393 -0.06249519 0.04969042
3 C 6.0000 -0.09842593 1.07714081 -0.06702858
4 C 6.0000 1.27854907 0.94809381 -0.15153658
5 C 6.0000 1.88810207 -0.29709219 -0.09262258
6 C 6.0000 1.11180107 -1.43312619 0.05508342
7 N 7.0000 2.10303207 2.15231981 -0.30188758
8 O 8.0000 3.31820607 2.00137481 -0.35985458
9 O 8.0000 1.52721507 3.23139281 -0.36003158
10 N 7.0000 -2.32941293 0.11411981 0.08692442
11 O 8.0000 -2.75275893 1.06822181 0.72744342
12 O 8.0000 -3.01261293 -0.67682019 -0.54350158
13 O 8.0000 -1.09491293 -2.39288519 0.30877142
14 C 6.0000 -0.53377193 -3.70252619 0.42623242
15 H 1.0000 -0.56446893 2.04868081 -0.09761358
16 H 1.0000 2.96268607 -0.36462319 -0.15624058
17 H 1.0000 1.59464707 -2.39457519 0.11669342
18 H 1.0000 -1.38172593 -4.36420819 0.56481842
19 H 1.0000 0.12938407 -3.76797919 1.28934142
20 H 1.0000 0.00190607 -3.97925319 -0.48205158
Atomic Mass
-----------
C 12.000000
N 14.003070
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 886.2496268080
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 Mon Nov 5 08:35:09 2018 <<<
================ input data ========================
library name resolved from: compiled reference
NWCHEM_NWPW_LIBRARY set to:
Generating 1d pseudopotential for C
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS/C.vpp
library name resolved from: compiled reference
NWCHEM_NWPW_LIBRARY set to:
Generating 1d pseudopotential for 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
library name resolved from: compiled reference
NWCHEM_NWPW_LIBRARY set to:
Generating 1d pseudopotential for H
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS/H.vpp
random planewave guess, initial psi:pspw-pbe-C7H6N2O5-90424.movecs
- spin, nalpha, nbeta: 1 37 0
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C7H6N2O5-90424.movecs
Warning - Gram-Schmidt being performed on psi: 37.000000000000000 23.701780496829759 37.000000000000007 13.298219503170241
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: 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
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 7 N : 2 O : 5 H : 6
number of electrons: spin up= 37 ( 37 per task) down= 37 ( 37 per task) (Fourier space)
number of orbitals : spin up= 37 ( 37 per task) down= 37 ( 37 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -11.991 -26.734 2.940 >
a2=< -24.285 10.932 0.359 >
a3=< 0.937 1.506 17.518 >
reciprocal: b1=< -0.087 -0.194 0.021 >
b2=< -0.215 0.097 0.003 >
b3=< 0.019 0.031 0.355 >
lattice: a= 29.448 b= 26.635 c= 17.608
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 13810.4
density cutoff= 25.000 fft= 70x 64x 42( 41224 waves 1288 per task)
wavefnc cutoff= 12.500 fft= 70x 64x 42( 14587 waves 455 per task)
technical parameters:
time step= 5.80 fictitious 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 Nov 5 08:35:18 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
- 15 steepest descent iterations performed
10 -0.1340020601E+03 -0.18339E+01 0.15053E+02
- 10 steepest descent iterations performed
20 -0.1391320350E+03 -0.10631E+00 0.16050E+00
- 10 steepest descent iterations performed
30 -0.1395836645E+03 -0.77125E-02 0.21852E-01
40 -0.1396057802E+03 -0.25964E-03 0.82513E-03
50 -0.1396062798E+03 -0.55509E-05 0.11590E-04
60 -0.1396062932E+03 -0.19641E-06 0.40406E-06
70 -0.1396062934E+03 -0.81554E-07 0.11599E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Mon Nov 5 08:35:43 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 37.00000 down= 37.00000 (real space)
total energy : -0.1396062934E+03 ( -0.69803E+01/ion)
total orbital energy: -0.4120146533E+02 ( -0.11136E+01/electron)
hartree energy : 0.5697323255E+03 ( 0.15398E+02/electron)
exc-corr energy : -0.3605061996E+02 ( -0.97434E+00/electron)
ion-ion energy : 0.4605463836E+03 ( 0.23027E+02/ion)
kinetic (planewave) : 0.9033837777E+02 ( 0.24416E+01/electron)
V_local (planewave) : -0.1225262571E+04 ( -0.33115E+02/electron)
V_nl (planewave) : 0.1089810992E+01 ( 0.29454E-01/electron)
V_Coul (planewave) : 0.1139464651E+04 ( 0.30796E+02/electron)
V_xc. (planewave) : -0.4683173388E+02 ( -0.12657E+01/electron)
Virial Coefficient : -0.1456079314E+01
orbital energies:
-0.2333990E+00 ( -6.351eV)
-0.2374415E+00 ( -6.461eV)
-0.2436293E+00 ( -6.630eV)
-0.2611719E+00 ( -7.107eV)
-0.2679149E+00 ( -7.290eV)
-0.2729877E+00 ( -7.428eV)
-0.2805673E+00 ( -7.635eV)
-0.2862132E+00 ( -7.788eV)
-0.3280324E+00 ( -8.926eV)
-0.3375909E+00 ( -9.186eV)
-0.3723348E+00 ( -10.132eV)
-0.3846560E+00 ( -10.467eV)
-0.4081089E+00 ( -11.105eV)
-0.4157584E+00 ( -11.313eV)
-0.4365796E+00 ( -11.880eV)
-0.4601983E+00 ( -12.523eV)
-0.4641968E+00 ( -12.632eV)
-0.4868314E+00 ( -13.247eV)
-0.4906940E+00 ( -13.353eV)
-0.4930825E+00 ( -13.418eV)
-0.4988749E+00 ( -13.575eV)
-0.5135558E+00 ( -13.975eV)
-0.5221611E+00 ( -14.209eV)
-0.5511229E+00 ( -14.997eV)
-0.5778050E+00 ( -15.723eV)
-0.5959586E+00 ( -16.217eV)
-0.6549614E+00 ( -17.823eV)
-0.6888754E+00 ( -18.745eV)
-0.7156840E+00 ( -19.475eV)
-0.7559331E+00 ( -20.570eV)
-0.7912313E+00 ( -21.531eV)
-0.8495408E+00 ( -23.117eV)
-0.1068464E+01 ( -29.075eV)
-0.1076821E+01 ( -29.302eV)
-0.1126675E+01 ( -30.659eV)
-0.1221624E+01 ( -33.242eV)
-0.1230056E+01 ( -33.472eV)
Total PSPW energy : -0.1396062934E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0188, -0.0041, 0.0020 )
spin down ( -0.0188, -0.0041, 0.0020 )
total ( -0.0188, -0.0041, 0.0020 )
ionic ( -0.0129, -0.0348, 0.0048 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.4363, -2.2742, 0.2107 ) au
|mu| = 2.3252 au, 5.9097 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C7H6N2O5-90424.movecs
== Timing ==
cputime in seconds
prologue : 0.870937E+01
main loop : 0.261885E+02
epilogue : 0.111969E+01
total : 0.360176E+02
cputime/step: 0.151379E+00 ( 173 evalulations, 62 linesearches)
Time spent doing total step percent
total time : 0.360491E+02 0.208376E+00 100.0 %
i/o time : 0.770241E+01 0.445226E-01 21.4 %
FFTs : 0.489199E+01 0.282774E-01 13.6 %
dot products : 0.194049E+01 0.112167E-01 5.4 %
geodesic : 0.299918E+01 0.173363E-01 8.3 %
ffm_dgemm : 0.489905E+00 0.283182E-02 1.4 %
fmf_dgemm : 0.156309E+01 0.903518E-02 4.3 %
mmm_dgemm : 0.120286E+00 0.695294E-03 0.3 %
m_diagonalize : 0.987124E-01 0.570592E-03 0.3 %
exchange correlation : 0.288343E+01 0.166672E-01 8.0 %
local pseudopotentials : 0.571940E-01 0.330601E-03 0.2 %
non-local pseudopotentials : 0.210253E+01 0.121533E-01 5.8 %
structure factors : 0.355281E-01 0.205365E-03 0.1 %
phase factors : 0.891685E-04 0.515425E-06 0.0 %
masking and packing : 0.311908E+01 0.180294E-01 8.7 %
queue fft : 0.125586E+02 0.725929E-01 34.8 %
queue fft (serial) : 0.472716E+01 0.273247E-01 13.1 %
queue fft (message passing): 0.769172E+01 0.444608E-01 21.3 %
non-local psp FFM : 0.726194E+00 0.419765E-02 2.0 %
non-local psp FMF : 0.132459E+01 0.765658E-02 3.7 %
non-local psp FFM A : 0.230609E-01 0.133300E-03 0.1 %
non-local psp FFM B : 0.517749E+00 0.299277E-02 1.4 %
>>> JOB COMPLETED AT Mon Nov 5 08:35:45 2018 <<<
****************************************************
* *
* 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 Nov 5 08:35:45 2018 <<<
================ input data ========================
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
pseudopotential is not correctly formatted:H.vpp
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS/H.vpp
Error reading psi - bad grid
nfft : 70 64 42
ngrid: 96 90 60
Error reading psi - bad grid
nfft : 70 64 42
ngrid: 96 90 60
Error reading psi - bad grid
Grid is being converted:
------------------------
To turn off automatic grid conversion:
set nwpw:psi_nogrid .false.
old_filename: pspw-pbe-C7H6N2O5-90424.movecs
new_filename: pspw-pbe-C7H6N2O5-90424.movecs
converting : 70x 64x 42 --> 96x 90x 60
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
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C7H6N2O5-90424.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: 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
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 7 N : 2 O : 5 H : 6
number of electrons: spin up= 37 ( 37 per task) down= 37 ( 37 per task) (Fourier space)
number of orbitals : spin up= 37 ( 37 per task) down= 37 ( 37 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -11.991 -26.734 2.940 >
a2=< -24.285 10.932 0.359 >
a3=< 0.937 1.506 17.518 >
reciprocal: b1=< -0.087 -0.194 0.021 >
b2=< -0.215 0.097 0.003 >
b3=< 0.019 0.031 0.355 >
lattice: a= 29.448 b= 26.635 c= 17.608
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 13810.4
density cutoff= 50.000 fft= 96x 90x 60( 116575 waves 3642 per task)
wavefnc cutoff= 25.000 fft= 96x 90x 60( 41224 waves 1288 per task)
technical parameters:
time step= 5.80 fictitious 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 Nov 5 08:36:12 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1428644025E+03 -0.11455E-02 0.33768E+00
- 10 steepest descent iterations performed
20 -0.1428664709E+03 -0.10880E-04 0.77723E-04
30 -0.1428665041E+03 -0.47120E-06 0.72275E-06
40 -0.1428665056E+03 -0.88110E-07 0.72629E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Mon Nov 5 08:36:42 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 37.00000 down= 37.00000 (real space)
total energy : -0.1428665056E+03 ( -0.71433E+01/ion)
total orbital energy: -0.4045952498E+02 ( -0.10935E+01/electron)
hartree energy : 0.5739492308E+03 ( 0.15512E+02/electron)
exc-corr energy : -0.3676910935E+02 ( -0.99376E+00/electron)
ion-ion energy : 0.4605463836E+03 ( 0.23027E+02/ion)
kinetic (planewave) : 0.1000607147E+03 ( 0.27043E+01/electron)
V_local (planewave) : -0.1235839849E+04 ( -0.33401E+02/electron)
V_nl (planewave) : -0.4813875914E+01 ( -0.13010E+00/electron)
V_Coul (planewave) : 0.1147898462E+04 ( 0.31024E+02/electron)
V_xc. (planewave) : -0.4776497595E+02 ( -0.12909E+01/electron)
Virial Coefficient : -0.1404349750E+01
orbital energies:
-0.2493453E+00 ( -6.785eV)
-0.2574494E+00 ( -7.006eV)
-0.2599031E+00 ( -7.072eV)
-0.2743772E+00 ( -7.466eV)
-0.2807999E+00 ( -7.641eV)
-0.2891812E+00 ( -7.869eV)
-0.2950568E+00 ( -8.029eV)
-0.2973669E+00 ( -8.092eV)
-0.3381178E+00 ( -9.201eV)
-0.3385750E+00 ( -9.213eV)
-0.3786408E+00 ( -10.303eV)
-0.3921643E+00 ( -10.671eV)
-0.4151609E+00 ( -11.297eV)
-0.4194837E+00 ( -11.415eV)
-0.4427270E+00 ( -12.047eV)
-0.4612910E+00 ( -12.552eV)
-0.4651008E+00 ( -12.656eV)
-0.4719154E+00 ( -12.842eV)
-0.4875232E+00 ( -13.266eV)
-0.4942660E+00 ( -13.450eV)
-0.5002981E+00 ( -13.614eV)
-0.5122808E+00 ( -13.940eV)
-0.5137570E+00 ( -13.980eV)
-0.5347372E+00 ( -14.551eV)
-0.5489053E+00 ( -14.937eV)
-0.5929516E+00 ( -16.135eV)
-0.6394138E+00 ( -17.399eV)
-0.6689349E+00 ( -18.203eV)
-0.7059818E+00 ( -19.211eV)
-0.7492708E+00 ( -20.389eV)
-0.7774641E+00 ( -21.156eV)
-0.8467678E+00 ( -23.042eV)
-0.9875882E+00 ( -26.874eV)
-0.9932968E+00 ( -27.029eV)
-0.1040259E+01 ( -28.307eV)
-0.1151779E+01 ( -31.342eV)
-0.1157630E+01 ( -31.501eV)
Total PSPW energy : -0.1428665056E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0219, -0.0010, 0.0019 )
spin down ( -0.0219, -0.0010, 0.0019 )
total ( -0.0219, -0.0010, 0.0019 )
ionic ( -0.0129, -0.0348, 0.0048 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.6640, -2.5027, 0.2187 ) au
|mu| = 2.5985 au, 6.6042 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C7H6N2O5-90424.movecs
== Timing ==
cputime in seconds
prologue : 0.262015E+02
main loop : 0.310769E+02
epilogue : 0.243584E+01
total : 0.597142E+02
cputime/step: 0.334160E+00 ( 93 evalulations, 37 linesearches)
Time spent doing total step percent
total time : 0.597476E+02 0.642448E+00 100.0 %
i/o time : 0.174521E+02 0.187657E+00 29.2 %
FFTs : 0.718298E+01 0.772363E-01 12.0 %
dot products : 0.169478E+01 0.182235E-01 2.8 %
geodesic : 0.319723E+01 0.343788E-01 5.4 %
ffm_dgemm : 0.737121E+00 0.792603E-02 1.2 %
fmf_dgemm : 0.260443E+01 0.280047E-01 4.4 %
mmm_dgemm : 0.842635E-01 0.906059E-03 0.1 %
m_diagonalize : 0.530186E-01 0.570092E-03 0.1 %
exchange correlation : 0.358147E+01 0.385104E-01 6.0 %
local pseudopotentials : 0.158379E+00 0.170300E-02 0.3 %
non-local pseudopotentials : 0.319731E+01 0.343796E-01 5.4 %
structure factors : 0.532859E-01 0.572967E-03 0.1 %
phase factors : 0.110148E-03 0.118439E-05 0.0 %
masking and packing : 0.332163E+01 0.357165E-01 5.6 %
queue fft : 0.127368E+02 0.136955E+00 21.3 %
queue fft (serial) : 0.483873E+01 0.520294E-01 8.1 %
queue fft (message passing): 0.769890E+01 0.827838E-01 12.9 %
non-local psp FFM : 0.108189E+01 0.116332E-01 1.8 %
non-local psp FMF : 0.204386E+01 0.219770E-01 3.4 %
non-local psp FFM A : 0.388225E-01 0.417446E-03 0.1 %
non-local psp FFM B : 0.831325E+00 0.893898E-02 1.4 %
>>> JOB COMPLETED AT Mon Nov 5 08:36:45 2018 <<<
****************************************************
* *
* 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 Nov 5 08:36:45 2018 <<<
================ input data ========================
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
pseudopotential is not correctly formatted:H.vpp
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS/H.vpp
Error reading psi - bad grid
nfft : 96 90 60
ngrid: 120 108 70
Error reading psi - bad grid
nfft : 96 90 60
ngrid: 120 108 70
Error reading psi - bad grid
Grid is being converted:
------------------------
To turn off automatic grid conversion:
set nwpw:psi_nogrid .false.
old_filename: pspw-pbe-C7H6N2O5-90424.movecs
new_filename: pspw-pbe-C7H6N2O5-90424.movecs
converting : 96x 90x 60 --> 120x108x 70
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
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C7H6N2O5-90424.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: 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
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 7 N : 2 O : 5 H : 6
number of electrons: spin up= 37 ( 37 per task) down= 37 ( 37 per task) (Fourier space)
number of orbitals : spin up= 37 ( 37 per task) down= 37 ( 37 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -11.991 -26.734 2.940 >
a2=< -24.285 10.932 0.359 >
a3=< 0.937 1.506 17.518 >
reciprocal: b1=< -0.087 -0.194 0.021 >
b2=< -0.215 0.097 0.003 >
b3=< 0.019 0.031 0.355 >
lattice: a= 29.448 b= 26.635 c= 17.608
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 13810.4
density cutoff= 75.000 fft=120x108x 70( 214325 waves 6697 per task)
wavefnc cutoff= 37.500 fft=120x108x 70( 75743 waves 2366 per task)
technical parameters:
time step= 5.80 fictitious 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 Nov 5 08:37:33 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1429654774E+03 -0.76735E-05 0.14296E-02
20 -0.1429654922E+03 -0.21692E-06 0.38513E-06
30 -0.1429654926E+03 -0.82453E-07 0.31334E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Mon Nov 5 08:38:03 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 37.00000 down= 37.00000 (real space)
total energy : -0.1429654926E+03 ( -0.71483E+01/ion)
total orbital energy: -0.4037419686E+02 ( -0.10912E+01/electron)
hartree energy : 0.5741358622E+03 ( 0.15517E+02/electron)
exc-corr energy : -0.3679224314E+02 ( -0.99438E+00/electron)
ion-ion energy : 0.4605463836E+03 ( 0.23027E+02/ion)
kinetic (planewave) : 0.1003904052E+03 ( 0.27133E+01/electron)
V_local (planewave) : -0.1236197071E+04 ( -0.33411E+02/electron)
V_nl (planewave) : -0.5048829823E+01 ( -0.13645E+00/electron)
V_Coul (planewave) : 0.1148271724E+04 ( 0.31034E+02/electron)
V_xc. (planewave) : -0.4779042603E+02 ( -0.12916E+01/electron)
Virial Coefficient : -0.1402171869E+01
orbital energies:
-0.2487021E+00 ( -6.768eV)
-0.2563660E+00 ( -6.976eV)
-0.2590981E+00 ( -7.050eV)
-0.2734063E+00 ( -7.440eV)
-0.2798000E+00 ( -7.614eV)
-0.2884918E+00 ( -7.850eV)
-0.2942084E+00 ( -8.006eV)
-0.2966828E+00 ( -8.073eV)
-0.3376104E+00 ( -9.187eV)
-0.3379895E+00 ( -9.197eV)
-0.3782430E+00 ( -10.293eV)
-0.3916705E+00 ( -10.658eV)
-0.4147495E+00 ( -11.286eV)
-0.4189611E+00 ( -11.401eV)
-0.4422238E+00 ( -12.034eV)
-0.4603362E+00 ( -12.526eV)
-0.4645094E+00 ( -12.640eV)
-0.4706069E+00 ( -12.806eV)
-0.4864543E+00 ( -13.237eV)
-0.4933697E+00 ( -13.425eV)
-0.4994781E+00 ( -13.592eV)
-0.5110966E+00 ( -13.908eV)
-0.5128012E+00 ( -13.954eV)
-0.5336802E+00 ( -14.522eV)
-0.5473581E+00 ( -14.894eV)
-0.5919990E+00 ( -16.109eV)
-0.6380424E+00 ( -17.362eV)
-0.6674844E+00 ( -18.163eV)
-0.7047215E+00 ( -19.177eV)
-0.7478324E+00 ( -20.350eV)
-0.7759277E+00 ( -21.114eV)
-0.8452178E+00 ( -23.000eV)
-0.9849297E+00 ( -26.802eV)
-0.9906015E+00 ( -26.956eV)
-0.1037702E+01 ( -28.238eV)
-0.1149482E+01 ( -31.279eV)
-0.1155264E+01 ( -31.437eV)
Total PSPW energy : -0.1429654926E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0218, -0.0011, 0.0019 )
spin down ( -0.0218, -0.0011, 0.0019 )
total ( -0.0218, -0.0011, 0.0019 )
ionic ( -0.0129, -0.0348, 0.0048 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.6606, -2.4951, 0.2183 ) au
|mu| = 2.5903 au, 6.5836 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C7H6N2O5-90424.movecs
== Timing ==
cputime in seconds
prologue : 0.474861E+02
main loop : 0.309767E+02
epilogue : 0.481600E+01
total : 0.832788E+02
cputime/step: 0.584466E+00 ( 53 evalulations, 23 linesearches)
Time spent doing total step percent
total time : 0.833105E+02 0.157190E+01 100.0 %
i/o time : 0.317316E+02 0.598709E+00 38.1 %
FFTs : 0.688233E+01 0.129855E+00 8.3 %
dot products : 0.180615E+01 0.340782E-01 2.2 %
geodesic : 0.357038E+01 0.673658E-01 4.3 %
ffm_dgemm : 0.625583E+00 0.118035E-01 0.8 %
fmf_dgemm : 0.300596E+01 0.567163E-01 3.6 %
mmm_dgemm : 0.370305E-01 0.698688E-03 0.0 %
m_diagonalize : 0.347860E-01 0.656339E-03 0.0 %
exchange correlation : 0.324996E+01 0.613201E-01 3.9 %
local pseudopotentials : 0.275381E+00 0.519587E-02 0.3 %
non-local pseudopotentials : 0.374523E+01 0.706647E-01 4.5 %
structure factors : 0.608322E-01 0.114778E-02 0.1 %
phase factors : 0.138760E-03 0.261811E-05 0.0 %
masking and packing : 0.241004E+01 0.454725E-01 2.9 %
queue fft : 0.118839E+02 0.224225E+00 14.3 %
queue fft (serial) : 0.558055E+01 0.105293E+00 6.7 %
queue fft (message passing): 0.607569E+01 0.114636E+00 7.3 %
non-local psp FFM : 0.123589E+01 0.233186E-01 1.5 %
non-local psp FMF : 0.241778E+01 0.456185E-01 2.9 %
non-local psp FFM A : 0.464830E-01 0.877038E-03 0.1 %
non-local psp FFM B : 0.104780E+01 0.197699E-01 1.3 %
>>> JOB COMPLETED AT Mon Nov 5 08:38:08 2018 <<<
****************************************************
* *
* 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 Nov 5 08:38:08 2018 <<<
================ input data ========================
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
pseudopotential is not correctly formatted:H.vpp
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS/H.vpp
Error reading psi - bad grid
nfft : 120 108 70
ngrid: 140 126 80
Error reading psi - bad grid
nfft : 120 108 70
ngrid: 140 126 80
Error reading psi - bad grid
Grid is being converted:
------------------------
To turn off automatic grid conversion:
set nwpw:psi_nogrid .false.
old_filename: pspw-pbe-C7H6N2O5-90424.movecs
new_filename: pspw-pbe-C7H6N2O5-90424.movecs
converting : 120x108x 70 --> 140x126x 80
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
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C7H6N2O5-90424.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: 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
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 7 N : 2 O : 5 H : 6
number of electrons: spin up= 37 ( 37 per task) down= 37 ( 37 per task) (Fourier space)
number of orbitals : spin up= 37 ( 37 per task) down= 37 ( 37 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -11.991 -26.734 2.940 >
a2=< -24.285 10.932 0.359 >
a3=< 0.937 1.506 17.518 >
reciprocal: b1=< -0.087 -0.194 0.021 >
b2=< -0.215 0.097 0.003 >
b3=< 0.019 0.031 0.355 >
lattice: a= 29.448 b= 26.635 c= 17.608
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 13810.4
density cutoff=100.000 fft=140x126x 80( 329851 waves 10307 per task)
wavefnc cutoff= 50.000 fft=140x126x 80( 116575 waves 3642 per task)
technical parameters:
time step= 5.80 fictitious 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 Nov 5 08:39:18 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1430332879E+03 -0.16102E-05 0.13421E-02
20 -0.1430332912E+03 -0.79670E-07 0.64377E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Mon Nov 5 08:40:01 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 37.00000 down= 37.00000 (real space)
total energy : -0.1430332912E+03 ( -0.71517E+01/ion)
total orbital energy: -0.4037349357E+02 ( -0.10912E+01/electron)
hartree energy : 0.5742088270E+03 ( 0.15519E+02/electron)
exc-corr energy : -0.3681425866E+02 ( -0.99498E+00/electron)
ion-ion energy : 0.4605463836E+03 ( 0.23027E+02/ion)
kinetic (planewave) : 0.1006033510E+03 ( 0.27190E+01/electron)
V_local (planewave) : -0.1236397190E+04 ( -0.33416E+02/electron)
V_nl (planewave) : -0.5180403715E+01 ( -0.14001E+00/electron)
V_Coul (planewave) : 0.1148417654E+04 ( 0.31038E+02/electron)
V_xc. (planewave) : -0.4781690449E+02 ( -0.12923E+01/electron)
Virial Coefficient : -0.1401313606E+01
orbital energies:
-0.2491676E+00 ( -6.780eV)
-0.2569300E+00 ( -6.991eV)
-0.2595790E+00 ( -7.064eV)
-0.2738522E+00 ( -7.452eV)
-0.2802163E+00 ( -7.625eV)
-0.2890233E+00 ( -7.865eV)
-0.2947604E+00 ( -8.021eV)
-0.2970951E+00 ( -8.084eV)
-0.3379012E+00 ( -9.195eV)
-0.3382781E+00 ( -9.205eV)
-0.3785458E+00 ( -10.301eV)
-0.3919109E+00 ( -10.665eV)
-0.4150387E+00 ( -11.294eV)
-0.4192524E+00 ( -11.409eV)
-0.4424438E+00 ( -12.040eV)
-0.4604357E+00 ( -12.529eV)
-0.4646732E+00 ( -12.645eV)
-0.4704807E+00 ( -12.803eV)
-0.4865417E+00 ( -13.240eV)
-0.4934982E+00 ( -13.429eV)
-0.4999176E+00 ( -13.604eV)
-0.5109523E+00 ( -13.904eV)
-0.5130617E+00 ( -13.961eV)
-0.5335691E+00 ( -14.519eV)
-0.5469148E+00 ( -14.882eV)
-0.5920785E+00 ( -16.111eV)
-0.6378796E+00 ( -17.358eV)
-0.6673181E+00 ( -18.159eV)
-0.7046857E+00 ( -19.176eV)
-0.7478191E+00 ( -20.349eV)
-0.7758349E+00 ( -21.112eV)
-0.8452083E+00 ( -22.999eV)
-0.9837518E+00 ( -26.769eV)
-0.9893678E+00 ( -26.922eV)
-0.1036260E+01 ( -28.198eV)
-0.1148373E+01 ( -31.249eV)
-0.1154130E+01 ( -31.406eV)
Total PSPW energy : -0.1430332912E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0219, -0.0010, 0.0019 )
spin down ( -0.0219, -0.0010, 0.0019 )
total ( -0.0219, -0.0010, 0.0019 )
ionic ( -0.0129, -0.0348, 0.0048 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.6657, -2.5014, 0.2186 ) au
|mu| = 2.5977 au, 6.6023 Debye
Translation force removed: ( 0.00023 -0.00021 0.00000)
============= Ion Gradients =================
Ion Forces:
1 C ( 0.002854 0.000591 0.000037 )
2 C ( 0.002917 0.001528 -0.000209 )
3 C ( 0.001026 -0.002206 -0.000020 )
4 C ( -0.003235 -0.003406 0.000394 )
5 C ( -0.002063 -0.000936 0.000229 )
6 C ( 0.000497 0.001839 -0.000181 )
7 N ( -0.001923 -0.002667 0.000267 )
8 O ( 0.004296 -0.002108 -0.000167 )
9 O ( -0.003636 0.004487 -0.000152 )
10 N ( 0.002681 0.001146 0.000373 )
11 O ( -0.001036 0.003873 0.002541 )
12 O ( -0.001911 -0.003976 -0.003336 )
13 O ( 0.000106 0.001151 0.000390 )
14 C ( 0.001159 -0.001229 0.000004 )
15 H ( 0.001707 -0.003675 0.000202 )
16 H ( -0.004764 0.000879 0.000217 )
17 H ( -0.002411 0.003960 -0.000172 )
18 H ( 0.003389 0.003277 -0.000628 )
19 H ( -0.002603 0.000419 -0.003450 )
20 H ( -0.002109 0.001303 0.003620 )
C.O.M. ( 0.000000 -0.000000 -0.000000 )
===============================================
|F| = 0.176601E-01
|F|/nion = 0.883004E-03
max|Fatom|= 0.577728E-02 ( 0.297eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C7H6N2O5-90424.movecs
== Timing ==
cputime in seconds
prologue : 0.688453E+02
main loop : 0.452469E+02
epilogue : 0.890866E+01
total : 0.123001E+03
cputime/step: 0.102834E+01 ( 44 evalulations, 19 linesearches)
Time spent doing total step percent
total time : 0.123033E+03 0.279621E+01 100.0 %
i/o time : 0.496121E+02 0.112755E+01 40.3 %
FFTs : 0.978598E+01 0.222409E+00 8.0 %
dot products : 0.281447E+01 0.639652E-01 2.3 %
geodesic : 0.464083E+01 0.105473E+00 3.8 %
ffm_dgemm : 0.763448E+00 0.173511E-01 0.6 %
fmf_dgemm : 0.391904E+01 0.890691E-01 3.2 %
mmm_dgemm : 0.492716E-01 0.111981E-02 0.0 %
m_diagonalize : 0.278859E-01 0.633771E-03 0.0 %
exchange correlation : 0.468732E+01 0.106530E+00 3.8 %
local pseudopotentials : 0.110451E+01 0.251026E-01 0.9 %
non-local pseudopotentials : 0.610491E+01 0.138748E+00 5.0 %
structure factors : 0.106473E+00 0.241984E-02 0.1 %
phase factors : 0.154018E-03 0.350042E-05 0.0 %
masking and packing : 0.380981E+01 0.865866E-01 3.1 %
queue fft : 0.170372E+02 0.387208E+00 13.8 %
queue fft (serial) : 0.853355E+01 0.193944E+00 6.9 %
queue fft (message passing): 0.816608E+01 0.185593E+00 6.6 %
non-local psp FFM : 0.180446E+01 0.410104E-01 1.5 %
non-local psp FMF : 0.392050E+01 0.891024E-01 3.2 %
non-local psp FFM A : 0.758538E-01 0.172395E-02 0.1 %
non-local psp FFM B : 0.146687E+01 0.333380E-01 1.2 %
>>> JOB COMPLETED AT Mon Nov 5 08:40:11 2018 <<<
no constraints, skipping 0.0000000000000000
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -143.03329115 0.0D+00 0.00691 0.00226 0.00000 0.00000 303.2
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 1.41100 0.00418
2 Stretch 1 6 1.40189 0.00554
3 Stretch 1 13 1.33596 0.00382
4 Stretch 2 3 1.37969 0.00619
5 Stretch 2 10 1.47323 0.00044
6 Stretch 3 4 1.38559 0.00576
7 Stretch 3 15 1.07797 0.00435
8 Stretch 4 5 1.38763 0.00548
9 Stretch 4 7 1.46715 0.00104
10 Stretch 5 6 1.38385 0.00691
11 Stretch 5 16 1.07858 0.00455
12 Stretch 6 17 1.07765 0.00432
13 Stretch 7 8 1.22588 -0.00478
14 Stretch 7 9 1.22448 -0.00539
15 Stretch 10 11 1.22466 -0.00446
16 Stretch 10 12 1.22057 -0.00535
17 Stretch 13 14 1.42963 0.00232
18 Stretch 14 18 1.08446 0.00481
19 Stretch 14 19 1.09042 0.00420
20 Stretch 14 20 1.09019 0.00415
21 Bend 1 2 3 121.73679 0.00091
22 Bend 1 2 10 121.12190 -0.00041
23 Bend 1 6 5 120.89014 0.00005
24 Bend 1 6 17 119.95538 0.00010
25 Bend 1 13 14 119.43559 0.00282
26 Bend 2 1 6 117.70386 -0.00008
27 Bend 2 1 13 118.06865 -0.00051
28 Bend 2 3 4 118.81838 -0.00012
29 Bend 2 3 15 120.39312 0.00003
30 Bend 2 10 11 116.72418 0.00001
31 Bend 2 10 12 117.69620 0.00098
32 Bend 3 2 10 117.14121 -0.00049
33 Bend 3 4 5 121.16679 -0.00042
34 Bend 3 4 7 119.22717 -0.00025
35 Bend 4 3 15 120.78748 0.00009
36 Bend 4 5 6 119.65420 -0.00033
37 Bend 4 5 16 119.42791 0.00039
38 Bend 4 7 8 117.44080 0.00100
39 Bend 4 7 9 117.64065 0.00011
40 Bend 5 4 7 119.60578 0.00067
41 Bend 5 6 17 119.15430 -0.00015
42 Bend 6 1 13 124.19239 0.00059
43 Bend 6 5 16 120.91665 -0.00005
44 Bend 8 7 9 124.91855 -0.00111
45 Bend 11 10 12 125.55569 -0.00099
46 Bend 13 14 18 105.22033 0.00009
47 Bend 13 14 19 111.02234 -0.00011
48 Bend 13 14 20 110.91250 0.00001
49 Bend 18 14 19 109.74018 -0.00009
50 Bend 18 14 20 109.62097 -0.00006
51 Bend 19 14 20 110.20615 0.00016
52 Torsion 1 2 3 4 2.07241 -0.00007
53 Torsion 1 2 3 15 -178.29232 -0.00001
54 Torsion 1 2 10 11 140.44130 -0.00003
55 Torsion 1 2 10 12 -41.23808 -0.00002
56 Torsion 1 6 5 4 0.87132 -0.00003
57 Torsion 1 6 5 16 -179.53687 -0.00002
58 Torsion 1 13 14 18 179.93543 -0.00004
59 Torsion 1 13 14 19 61.27914 0.00008
60 Torsion 1 13 14 20 -61.60704 -0.00005
61 Torsion 2 1 6 5 -0.18397 -0.00003
62 Torsion 2 1 6 17 179.65827 -0.00005
63 Torsion 2 1 13 14 -178.42654 0.00025
64 Torsion 2 3 4 5 -1.35315 0.00005
65 Torsion 2 3 4 7 178.83144 0.00007
66 Torsion 3 2 1 6 -1.31320 0.00008
67 Torsion 3 2 1 13 176.62321 0.00003
68 Torsion 3 2 10 11 -39.67278 0.00011
69 Torsion 3 2 10 12 138.64783 0.00012
70 Torsion 3 4 5 6 -0.09753 0.00003
71 Torsion 3 4 5 16 -179.69546 0.00002
72 Torsion 3 4 7 8 179.28098 -0.00006
73 Torsion 3 4 7 9 -0.71923 -0.00005
74 Torsion 4 3 2 10 -177.81276 -0.00021
75 Torsion 4 5 6 17 -178.97216 -0.00001
76 Torsion 5 4 3 15 179.01307 -0.00002
77 Torsion 5 4 7 8 -0.53735 -0.00004
78 Torsion 5 4 7 9 179.46243 -0.00003
79 Torsion 5 6 1 13 -177.98253 0.00006
80 Torsion 6 1 2 10 178.56743 0.00022
81 Torsion 6 1 13 14 -0.63540 0.00017
82 Torsion 6 5 4 7 179.71719 0.00001
83 Torsion 7 4 3 15 -0.80234 0.00000
84 Torsion 7 4 5 16 0.11926 0.00000
85 Torsion 10 2 1 13 -3.49616 0.00016
86 Torsion 10 2 3 15 1.82251 -0.00014
87 Torsion 13 1 6 17 1.85971 0.00004
88 Torsion 16 5 6 17 0.61965 0.00000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
****************************************************
* *
* 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 Nov 5 08:40:11 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C7H6N2O5-90424.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: 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
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 7 N : 2 O : 5 H : 6
number of electrons: spin up= 37 ( 37 per task) down= 37 ( 37 per task) (Fourier space)
number of orbitals : spin up= 37 ( 37 per task) down= 37 ( 37 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -11.991 -26.734 2.940 >
a2=< -24.285 10.932 0.359 >
a3=< 0.937 1.506 17.518 >
reciprocal: b1=< -0.087 -0.194 0.021 >
b2=< -0.215 0.097 0.003 >
b3=< 0.019 0.031 0.355 >
lattice: a= 29.448 b= 26.635 c= 17.608
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 13810.4
density cutoff=100.000 fft=140x126x 80( 329851 waves 10307 per task)
wavefnc cutoff= 50.000 fft=140x126x 80( 116575 waves 3642 per task)
technical parameters:
time step= 5.80 fictitious 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 Nov 5 08:40:33 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1430314147E+03 -0.98293E-03 0.40906E-01
20 -0.1430336260E+03 -0.32802E-04 0.11601E-03
30 -0.1430337196E+03 -0.20697E-05 0.20571E-05
40 -0.1430337267E+03 -0.22935E-06 0.17468E-06
50 -0.1430337274E+03 -0.94840E-07 0.14333E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Mon Nov 5 08:42:14 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 37.00000 down= 37.00000 (real space)
total energy : -0.1430337274E+03 ( -0.71517E+01/ion)
total orbital energy: -0.4040504283E+02 ( -0.10920E+01/electron)
hartree energy : 0.5751882077E+03 ( 0.15546E+02/electron)
exc-corr energy : -0.3683673775E+02 ( -0.99559E+00/electron)
ion-ion energy : 0.4615499260E+03 ( 0.23077E+02/ion)
kinetic (planewave) : 0.1006666317E+03 ( 0.27207E+01/electron)
V_local (planewave) : -0.1238419709E+04 ( -0.33471E+02/electron)
V_nl (planewave) : -0.5182045916E+01 ( -0.14006E+00/electron)
V_Coul (planewave) : 0.1150376415E+04 ( 0.31091E+02/electron)
V_xc. (planewave) : -0.4784633491E+02 ( -0.12931E+01/electron)
Virial Coefficient : -0.1401374737E+01
orbital energies:
-0.2497534E+00 ( -6.796eV)
-0.2577859E+00 ( -7.015eV)
-0.2604541E+00 ( -7.087eV)
-0.2735738E+00 ( -7.444eV)
-0.2797517E+00 ( -7.612eV)
-0.2893886E+00 ( -7.875eV)
-0.2950932E+00 ( -8.030eV)
-0.2978673E+00 ( -8.105eV)
-0.3391268E+00 ( -9.228eV)
-0.3397554E+00 ( -9.245eV)
-0.3794894E+00 ( -10.327eV)
-0.3931556E+00 ( -10.698eV)
-0.4148661E+00 ( -11.289eV)
-0.4196432E+00 ( -11.419eV)
-0.4440552E+00 ( -12.083eV)
-0.4609999E+00 ( -12.545eV)
-0.4668079E+00 ( -12.703eV)
-0.4705664E+00 ( -12.805eV)
-0.4867054E+00 ( -13.244eV)
-0.4939044E+00 ( -13.440eV)
-0.4980067E+00 ( -13.552eV)
-0.5113022E+00 ( -13.913eV)
-0.5131000E+00 ( -13.962eV)
-0.5353927E+00 ( -14.569eV)
-0.5484445E+00 ( -14.924eV)
-0.5936280E+00 ( -16.154eV)
-0.6394255E+00 ( -17.400eV)
-0.6684450E+00 ( -18.189eV)
-0.7059073E+00 ( -19.209eV)
-0.7491987E+00 ( -20.387eV)
-0.7765563E+00 ( -21.131eV)
-0.8477353E+00 ( -23.068eV)
-0.9815984E+00 ( -26.711eV)
-0.9873956E+00 ( -26.869eV)
-0.1039606E+01 ( -28.289eV)
-0.1143959E+01 ( -31.129eV)
-0.1150076E+01 ( -31.295eV)
Total PSPW energy : -0.1430337274E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0268, -0.0085, 0.0026 )
spin down ( -0.0268, -0.0085, 0.0026 )
total ( -0.0268, -0.0085, 0.0026 )
ionic ( -0.0178, -0.0421, 0.0056 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.6671, -2.4861, 0.2212 ) au
|mu| = 2.5836 au, 6.5664 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C7H6N2O5-90424.movecs
== Timing ==
cputime in seconds
prologue : 0.210585E+02
main loop : 0.101481E+03
epilogue : 0.914751E+01
total : 0.131687E+03
cputime/step: 0.994915E+00 ( 102 evalulations, 45 linesearches)
Time spent doing total step percent
total time : 0.131719E+03 0.129136E+01 100.0 %
i/o time : 0.104614E+02 0.102563E+00 7.9 %
FFTs : 0.213385E+02 0.209201E+00 16.2 %
dot products : 0.645077E+01 0.632428E-01 4.9 %
geodesic : 0.117379E+02 0.115077E+00 8.9 %
ffm_dgemm : 0.182089E+01 0.178519E-01 1.4 %
fmf_dgemm : 0.915669E+01 0.897714E-01 7.0 %
mmm_dgemm : 0.122529E+00 0.120126E-02 0.1 %
m_diagonalize : 0.652475E-01 0.639682E-03 0.0 %
exchange correlation : 0.974504E+01 0.955396E-01 7.4 %
local pseudopotentials : 0.436616E+00 0.428055E-02 0.3 %
non-local pseudopotentials : 0.136494E+02 0.133818E+00 10.4 %
structure factors : 0.241947E+00 0.237203E-02 0.2 %
phase factors : 0.151872E-03 0.148894E-05 0.0 %
masking and packing : 0.836149E+01 0.819754E-01 6.3 %
queue fft : 0.397974E+02 0.390171E+00 30.2 %
queue fft (serial) : 0.197611E+02 0.193737E+00 15.0 %
queue fft (message passing): 0.192638E+02 0.188861E+00 14.6 %
non-local psp FFM : 0.416068E+01 0.407910E-01 3.2 %
non-local psp FMF : 0.913012E+01 0.895109E-01 6.9 %
non-local psp FFM A : 0.175825E+00 0.172378E-02 0.1 %
non-local psp FFM B : 0.340522E+01 0.333845E-01 2.6 %
>>> JOB COMPLETED AT Mon Nov 5 08:42:23 2018 <<<
Line search:
step= 1.00 grad=-1.2D-03 hess= 8.1D-04 energy= -143.033727 mode=downhill
new step= 0.77 predicted energy= -143.033771
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 1
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.29378424 -1.34225231 0.13120508
2 C 6.0000 -0.87244551 -0.06146532 0.05198570
3 C 6.0000 -0.10072724 1.07029142 -0.06465154
4 C 6.0000 1.27082439 0.93649096 -0.14932028
5 C 6.0000 1.87466019 -0.30599775 -0.09034461
6 C 6.0000 1.09844135 -1.43472348 0.05801734
7 N 7.0000 2.10207022 2.13448138 -0.30089755
8 O 8.0000 3.31930667 1.96735837 -0.35927299
9 O 8.0000 1.53004731 3.22084332 -0.35938013
10 N 7.0000 -2.33366021 0.11913104 0.08603536
11 O 8.0000 -2.75702925 1.07760261 0.72743301
12 O 8.0000 -3.01374483 -0.67673686 -0.55046866
13 O 8.0000 -1.10006765 -2.38743048 0.31208805
14 C 6.0000 -0.51449564 -3.68403862 0.42283460
15 H 1.0000 -0.56021911 2.03940530 -0.09584732
16 H 1.0000 2.94388957 -0.37475052 -0.15449197
17 H 1.0000 1.57505496 -2.39372592 0.11982613
18 H 1.0000 -1.34507412 -4.35825697 0.56258833
19 H 1.0000 0.15179491 -3.73958620 1.27797383
20 H 1.0000 0.01986662 -3.94643969 -0.48463796
Atomic Mass
-----------
C 12.000000
N 14.003070
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 887.7306954464
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.4400782406 -0.5955320114 0.0811216971
****************************************************
* *
* 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 Nov 5 08:42:23 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C7H6N2O5-90424.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: 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
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 7 N : 2 O : 5 H : 6
number of electrons: spin up= 37 ( 37 per task) down= 37 ( 37 per task) (Fourier space)
number of orbitals : spin up= 37 ( 37 per task) down= 37 ( 37 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -11.991 -26.734 2.940 >
a2=< -24.285 10.932 0.359 >
a3=< 0.937 1.506 17.518 >
reciprocal: b1=< -0.087 -0.194 0.021 >
b2=< -0.215 0.097 0.003 >
b3=< 0.019 0.031 0.355 >
lattice: a= 29.448 b= 26.635 c= 17.608
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 13810.4
density cutoff=100.000 fft=140x126x 80( 329851 waves 10307 per task)
wavefnc cutoff= 50.000 fft=140x126x 80( 116575 waves 3642 per task)
technical parameters:
time step= 5.80 fictitious 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 Nov 5 08:42:45 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1430336521E+03 -0.52925E-04 0.22099E-02
20 -0.1430337711E+03 -0.17697E-05 0.62050E-05
30 -0.1430337761E+03 -0.10249E-06 0.10146E-06
40 -0.1430337762E+03 -0.77995E-07 0.20351E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Mon Nov 5 08:43:59 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 37.00000 down= 37.00000 (real space)
total energy : -0.1430337762E+03 ( -0.71517E+01/ion)
total orbital energy: -0.4039774955E+02 ( -0.10918E+01/electron)
hartree energy : 0.5749585459E+03 ( 0.15539E+02/electron)
exc-corr energy : -0.3683148972E+02 ( -0.99545E+00/electron)
ion-ion energy : 0.4613145502E+03 ( 0.23066E+02/ion)
kinetic (planewave) : 0.1006516125E+03 ( 0.27203E+01/electron)
V_local (planewave) : -0.1237945343E+04 ( -0.33458E+02/electron)
V_nl (planewave) : -0.5181652358E+01 ( -0.14004E+00/electron)
V_Coul (planewave) : 0.1149917092E+04 ( 0.31079E+02/electron)
V_xc. (planewave) : -0.4783945888E+02 ( -0.12930E+01/electron)
Virial Coefficient : -0.1401362170E+01
orbital energies:
-0.2496379E+00 ( -6.793eV)
-0.2575270E+00 ( -7.008eV)
-0.2602565E+00 ( -7.082eV)
-0.2736073E+00 ( -7.445eV)
-0.2798211E+00 ( -7.614eV)
-0.2892587E+00 ( -7.871eV)
-0.2949978E+00 ( -8.027eV)
-0.2976757E+00 ( -8.100eV)
-0.3389184E+00 ( -9.223eV)
-0.3394350E+00 ( -9.237eV)
-0.3792992E+00 ( -10.321eV)
-0.3929087E+00 ( -10.692eV)
-0.4149632E+00 ( -11.292eV)
-0.4195840E+00 ( -11.418eV)
-0.4437086E+00 ( -12.074eV)
-0.4608503E+00 ( -12.540eV)
-0.4663628E+00 ( -12.690eV)
-0.4705158E+00 ( -12.803eV)
-0.4866728E+00 ( -13.243eV)
-0.4938167E+00 ( -13.438eV)
-0.4983718E+00 ( -13.561eV)
-0.5112033E+00 ( -13.911eV)
-0.5130681E+00 ( -13.961eV)
-0.5349884E+00 ( -14.558eV)
-0.5480875E+00 ( -14.914eV)
-0.5933045E+00 ( -16.145eV)
-0.6390835E+00 ( -17.390eV)
-0.6681881E+00 ( -18.182eV)
-0.7056563E+00 ( -19.202eV)
-0.7489070E+00 ( -20.379eV)
-0.7763954E+00 ( -21.127eV)
-0.8471769E+00 ( -23.053eV)
-0.9820132E+00 ( -26.722eV)
-0.9878326E+00 ( -26.881eV)
-0.1038893E+01 ( -28.270eV)
-0.1144896E+01 ( -31.154eV)
-0.1150992E+01 ( -31.320eV)
Total PSPW energy : -0.1430337762E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0256, -0.0067, 0.0024 )
spin down ( -0.0256, -0.0067, 0.0024 )
total ( -0.0256, -0.0067, 0.0024 )
ionic ( -0.0166, -0.0404, 0.0054 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.6662, -2.4925, 0.2210 ) au
|mu| = 2.5895 au, 6.5814 Debye
Translation force removed: ( 0.00012 -0.00003 -0.00002)
============= Ion Gradients =================
Ion Forces:
1 C ( 0.001101 0.001019 -0.000097 )
2 C ( 0.000055 0.000743 0.000193 )
3 C ( 0.000252 -0.000645 -0.000047 )
4 C ( -0.000700 -0.000051 0.000013 )
5 C ( -0.000370 -0.000660 0.000100 )
6 C ( 0.000552 0.000668 -0.000106 )
7 N ( -0.000762 -0.000597 0.000037 )
8 O ( -0.000274 0.001695 -0.000197 )
9 O ( 0.001085 -0.000664 0.000028 )
10 N ( 0.000728 0.000413 -0.000038 )
11 O ( -0.000141 -0.001013 -0.000801 )
12 O ( -0.000123 0.000724 0.000391 )
13 O ( -0.000488 -0.000538 0.000462 )
14 C ( -0.000525 -0.001442 0.000071 )
15 H ( 0.000412 -0.000934 0.000114 )
16 H ( -0.001406 0.000337 0.000051 )
17 H ( -0.000727 0.001416 -0.000038 )
18 H ( 0.001011 0.000734 -0.000129 )
19 H ( -0.000952 0.000013 -0.001018 )
20 H ( -0.000762 0.000292 0.001200 )
C.O.M. ( 0.000000 0.000000 -0.000000 )
===============================================
|F| = 0.531149E-02
|F|/nion = 0.265574E-03
max|Fatom|= 0.172863E-02 ( 0.089eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C7H6N2O5-90424.movecs
== Timing ==
cputime in seconds
prologue : 0.210792E+02
main loop : 0.752131E+02
epilogue : 0.870413E+01
total : 0.104996E+03
cputime/step: 0.100284E+01 ( 75 evalulations, 31 linesearches)
Time spent doing total step percent
total time : 0.105028E+03 0.140037E+01 100.0 %
i/o time : 0.100224E+02 0.133632E+00 9.5 %
FFTs : 0.157584E+02 0.210112E+00 15.0 %
dot products : 0.445440E+01 0.593920E-01 4.2 %
geodesic : 0.761339E+01 0.101512E+00 7.2 %
ffm_dgemm : 0.125285E+01 0.167047E-01 1.2 %
fmf_dgemm : 0.635798E+01 0.847730E-01 6.1 %
mmm_dgemm : 0.946846E-01 0.126246E-02 0.1 %
m_diagonalize : 0.456722E-01 0.608962E-03 0.0 %
exchange correlation : 0.718676E+01 0.958235E-01 6.8 %
local pseudopotentials : 0.103479E+01 0.137973E-01 1.0 %
non-local pseudopotentials : 0.100452E+02 0.133935E+00 9.6 %
structure factors : 0.169052E+00 0.225402E-02 0.2 %
phase factors : 0.153779E-03 0.205039E-05 0.0 %
masking and packing : 0.634865E+01 0.846486E-01 6.0 %
queue fft : 0.298006E+02 0.397342E+00 28.4 %
queue fft (serial) : 0.140084E+02 0.186778E+00 13.3 %
queue fft (message passing): 0.152078E+02 0.202770E+00 14.5 %
non-local psp FFM : 0.305992E+01 0.407989E-01 2.9 %
non-local psp FMF : 0.651292E+01 0.868389E-01 6.2 %
non-local psp FFM A : 0.126173E+00 0.168231E-02 0.1 %
non-local psp FFM B : 0.251902E+01 0.335869E-01 2.4 %
>>> JOB COMPLETED AT Mon Nov 5 08:44:08 2018 <<<
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -143.03377617 -4.9D-04 0.00181 0.00059 0.02266 0.06937 540.3
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.40767 0.00081
2 Stretch 1 6 1.39721 0.00059
3 Stretch 1 13 1.33237 -0.00181
4 Stretch 2 3 1.37478 0.00125
5 Stretch 2 10 1.47273 0.00078
6 Stretch 3 4 1.38066 0.00133
7 Stretch 3 15 1.07298 0.00113
8 Stretch 4 5 1.38271 0.00079
9 Stretch 4 7 1.46599 -0.00039
10 Stretch 5 6 1.37788 0.00103
11 Stretch 5 16 1.07336 0.00132
12 Stretch 6 17 1.07269 0.00148
13 Stretch 7 8 1.23004 0.00039
14 Stretch 7 9 1.22915 0.00120
15 Stretch 10 11 1.22854 0.00125
16 Stretch 10 12 1.22518 0.00062
17 Stretch 13 14 1.42701 -0.00034
18 Stretch 14 18 1.07887 0.00129
19 Stretch 14 19 1.08549 0.00135
20 Stretch 14 20 1.08531 0.00134
21 Bend 1 2 3 121.53662 -0.00016
22 Bend 1 2 10 121.20732 0.00010
23 Bend 1 6 5 120.84772 -0.00002
24 Bend 1 6 17 119.92595 -0.00001
25 Bend 1 13 14 118.35809 -0.00135
26 Bend 2 1 6 117.83191 0.00049
27 Bend 2 1 13 118.20442 0.00049
28 Bend 2 3 4 118.88535 -0.00044
29 Bend 2 3 15 120.37224 0.00021
30 Bend 2 10 11 116.72189 -0.00023
31 Bend 2 10 12 117.32794 -0.00016
32 Bend 3 2 10 117.25570 0.00006
33 Bend 3 4 5 121.21775 0.00022
34 Bend 3 4 7 119.36856 0.00036
35 Bend 4 3 15 120.74110 0.00023
36 Bend 4 5 6 119.64885 -0.00009
37 Bend 4 5 16 119.34298 0.00015
38 Bend 4 7 8 117.06459 -0.00103
39 Bend 4 7 9 117.60001 0.00009
40 Bend 5 4 7 119.41348 -0.00057
41 Bend 5 6 17 119.22617 0.00003
42 Bend 6 1 13 123.93036 -0.00098
43 Bend 6 5 16 121.00689 -0.00006
44 Bend 8 7 9 125.33540 0.00094
45 Bend 11 10 12 125.92585 0.00039
46 Bend 13 14 18 105.18671 -0.00013
47 Bend 13 14 19 111.07032 -0.00008
48 Bend 13 14 20 110.90560 -0.00004
49 Bend 18 14 19 109.78694 0.00009
50 Bend 18 14 20 109.64948 0.00009
51 Bend 19 14 20 110.12768 0.00006
52 Torsion 1 2 3 4 2.13905 -0.00007
53 Torsion 1 2 3 15 -178.27567 -0.00002
54 Torsion 1 2 10 11 140.46020 -0.00003
55 Torsion 1 2 10 12 -41.22624 -0.00001
56 Torsion 1 6 5 4 0.89368 -0.00002
57 Torsion 1 6 5 16 -179.52121 -0.00002
58 Torsion 1 13 14 18 179.95526 -0.00002
59 Torsion 1 13 14 19 61.23805 -0.00001
60 Torsion 1 13 14 20 -61.57644 -0.00001
61 Torsion 2 1 6 5 -0.16356 -0.00001
62 Torsion 2 1 6 17 179.69205 -0.00002
63 Torsion 2 1 13 14 -178.61998 0.00015
64 Torsion 2 3 4 5 -1.38029 0.00003
65 Torsion 2 3 4 7 178.78716 0.00005
66 Torsion 3 2 1 6 -1.37789 0.00005
67 Torsion 3 2 1 13 176.60626 -0.00002
68 Torsion 3 2 10 11 -39.75383 0.00005
69 Torsion 3 2 10 12 138.55973 0.00007
70 Torsion 3 4 5 6 -0.11873 0.00002
71 Torsion 3 4 5 16 -179.71079 0.00002
72 Torsion 3 4 7 8 179.32497 -0.00005
73 Torsion 3 4 7 9 -0.68077 -0.00005
74 Torsion 4 3 2 10 -177.64617 -0.00015
75 Torsion 4 5 6 17 -178.96293 -0.00001
76 Torsion 5 4 3 15 179.03600 -0.00002
77 Torsion 5 4 7 8 -0.51063 -0.00003
78 Torsion 5 4 7 9 179.48363 -0.00002
79 Torsion 5 6 1 13 -178.02241 0.00003
80 Torsion 6 1 2 10 178.39887 0.00014
81 Torsion 6 1 13 14 -0.76856 0.00011
82 Torsion 6 5 4 7 179.71374 -0.00000
83 Torsion 7 4 3 15 -0.79655 0.00000
84 Torsion 7 4 5 16 0.12168 -0.00000
85 Torsion 10 2 1 13 -3.61698 0.00007
86 Torsion 10 2 3 15 1.93911 -0.00010
87 Torsion 13 1 6 17 1.83320 0.00002
88 Torsion 16 5 6 17 0.62218 -0.00001
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
****************************************************
* *
* 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 Nov 5 08:44:09 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C7H6N2O5-90424.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: 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
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 7 N : 2 O : 5 H : 6
number of electrons: spin up= 37 ( 37 per task) down= 37 ( 37 per task) (Fourier space)
number of orbitals : spin up= 37 ( 37 per task) down= 37 ( 37 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -11.991 -26.734 2.940 >
a2=< -24.285 10.932 0.359 >
a3=< 0.937 1.506 17.518 >
reciprocal: b1=< -0.087 -0.194 0.021 >
b2=< -0.215 0.097 0.003 >
b3=< 0.019 0.031 0.355 >
lattice: a= 29.448 b= 26.635 c= 17.608
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 13810.4
density cutoff=100.000 fft=140x126x 80( 329851 waves 10307 per task)
wavefnc cutoff= 50.000 fft=140x126x 80( 116575 waves 3642 per task)
technical parameters:
time step= 5.80 fictitious 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 Nov 5 08:44:31 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1430331865E+03 -0.26021E-03 0.12230E-01
20 -0.1430337866E+03 -0.87284E-05 0.29987E-04
30 -0.1430338112E+03 -0.50862E-06 0.50446E-06
40 -0.1430338126E+03 -0.82612E-07 0.21283E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Mon Nov 5 08:45:55 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 37.00000 down= 37.00000 (real space)
total energy : -0.1430338126E+03 ( -0.71517E+01/ion)
total orbital energy: -0.4040879267E+02 ( -0.10921E+01/electron)
hartree energy : 0.5751254719E+03 ( 0.15544E+02/electron)
exc-corr energy : -0.3684298229E+02 ( -0.99576E+00/electron)
ion-ion energy : 0.4614890340E+03 ( 0.23074E+02/ion)
kinetic (planewave) : 0.1006974831E+03 ( 0.27216E+01/electron)
V_local (planewave) : -0.1238310522E+04 ( -0.33468E+02/electron)
V_nl (planewave) : -0.5192296935E+01 ( -0.14033E+00/electron)
V_Coul (planewave) : 0.1150250944E+04 ( 0.31088E+02/electron)
V_xc. (planewave) : -0.4785440022E+02 ( -0.12934E+01/electron)
Virial Coefficient : -0.1401289004E+01
orbital energies:
-0.2497318E+00 ( -6.796eV)
-0.2569316E+00 ( -6.992eV)
-0.2601033E+00 ( -7.078eV)
-0.2737989E+00 ( -7.451eV)
-0.2800262E+00 ( -7.620eV)
-0.2891154E+00 ( -7.867eV)
-0.2947910E+00 ( -8.022eV)
-0.2977071E+00 ( -8.101eV)
-0.3390727E+00 ( -9.227eV)
-0.3392341E+00 ( -9.231eV)
-0.3791067E+00 ( -10.316eV)
-0.3935740E+00 ( -10.710eV)
-0.4163821E+00 ( -11.330eV)
-0.4200124E+00 ( -11.429eV)
-0.4438153E+00 ( -12.077eV)
-0.4607279E+00 ( -12.537eV)
-0.4661660E+00 ( -12.685eV)
-0.4703994E+00 ( -12.800eV)
-0.4868232E+00 ( -13.247eV)
-0.4939372E+00 ( -13.441eV)
-0.4983779E+00 ( -13.562eV)
-0.5111508E+00 ( -13.909eV)
-0.5134315E+00 ( -13.971eV)
-0.5351633E+00 ( -14.563eV)
-0.5482309E+00 ( -14.918eV)
-0.5940041E+00 ( -16.164eV)
-0.6395132E+00 ( -17.402eV)
-0.6686738E+00 ( -18.196eV)
-0.7060761E+00 ( -19.213eV)
-0.7496928E+00 ( -20.400eV)
-0.7770583E+00 ( -21.145eV)
-0.8482472E+00 ( -23.082eV)
-0.9813888E+00 ( -26.705eV)
-0.9877353E+00 ( -26.878eV)
-0.1037881E+01 ( -28.242eV)
-0.1145052E+01 ( -31.159eV)
-0.1151263E+01 ( -31.328eV)
Total PSPW energy : -0.1430338126E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0224, -0.0046, 0.0019 )
spin down ( -0.0224, -0.0046, 0.0019 )
total ( -0.0224, -0.0046, 0.0019 )
ionic ( -0.0134, -0.0384, 0.0050 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.6651, -2.5042, 0.2243 ) au
|mu| = 2.6007 au, 6.6100 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C7H6N2O5-90424.movecs
== Timing ==
cputime in seconds
prologue : 0.218136E+02
main loop : 0.846303E+02
epilogue : 0.889575E+01
total : 0.115340E+03
cputime/step: 0.984073E+00 ( 86 evalulations, 37 linesearches)
Time spent doing total step percent
total time : 0.115371E+03 0.134153E+01 100.0 %
i/o time : 0.102096E+02 0.118716E+00 8.8 %
FFTs : 0.180050E+02 0.209360E+00 15.6 %
dot products : 0.486851E+01 0.566106E-01 4.2 %
geodesic : 0.904554E+01 0.105181E+00 7.8 %
ffm_dgemm : 0.149753E+01 0.174131E-01 1.3 %
fmf_dgemm : 0.760306E+01 0.884077E-01 6.6 %
mmm_dgemm : 0.102350E+00 0.119012E-02 0.1 %
m_diagonalize : 0.548537E-01 0.637833E-03 0.0 %
exchange correlation : 0.832346E+01 0.967845E-01 7.2 %
local pseudopotentials : 0.430045E+00 0.500052E-02 0.4 %
non-local pseudopotentials : 0.115002E+02 0.133724E+00 10.0 %
structure factors : 0.207398E+00 0.241161E-02 0.2 %
phase factors : 0.159978E-03 0.186021E-05 0.0 %
masking and packing : 0.755917E+01 0.878974E-01 6.6 %
queue fft : 0.332575E+02 0.386715E+00 28.8 %
queue fft (serial) : 0.166926E+02 0.194100E+00 14.5 %
queue fft (message passing): 0.158713E+02 0.184550E+00 13.8 %
non-local psp FFM : 0.352743E+01 0.410167E-01 3.1 %
non-local psp FMF : 0.765891E+01 0.890571E-01 6.6 %
non-local psp FFM A : 0.145368E+00 0.169033E-02 0.1 %
non-local psp FFM B : 0.286216E+01 0.332809E-01 2.5 %
>>> JOB COMPLETED AT Mon Nov 5 08:46:04 2018 <<<
Line search:
step= 1.00 grad=-1.6D-04 hess= 1.3D-04 energy= -143.033813 mode=downhill
new step= 0.65 predicted energy= -143.033828
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 2
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.28863280 -1.34255375 0.13259949
2 C 6.0000 -0.86742657 -0.06285642 0.05313207
3 C 6.0000 -0.09723426 1.06812809 -0.06359584
4 C 6.0000 1.27295822 0.93745694 -0.14925999
5 C 6.0000 1.87698945 -0.30369005 -0.09064252
6 C 6.0000 1.10290535 -1.43221928 0.05843232
7 N 7.0000 2.09999724 2.13852426 -0.30177680
8 O 8.0000 3.31865096 1.98160640 -0.36248560
9 O 8.0000 1.52367933 3.22227317 -0.35915499
10 N 7.0000 -2.32801440 0.11659324 0.08565956
11 O 8.0000 -2.75399157 1.07408800 0.72586924
12 O 8.0000 -3.00706195 -0.67964138 -0.55161514
13 O 8.0000 -1.09791290 -2.38667537 0.31377172
14 C 6.0000 -0.52249442 -3.68794586 0.42345662
15 H 1.0000 -0.55731381 2.03515926 -0.09465488
16 H 1.0000 2.94443457 -0.37064100 -0.15565563
17 H 1.0000 1.58021868 -2.38870275 0.11986529
18 H 1.0000 -1.35632563 -4.35516433 0.56302421
19 H 1.0000 0.14286579 -3.74971871 1.27652736
20 H 1.0000 0.00841708 -3.95382021 -0.48282206
Atomic Mass
-----------
C 12.000000
N 14.003070
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 887.9462487407
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.1975190113 -0.4647601553 0.0553281989
****************************************************
* *
* 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 Nov 5 08:46:04 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C7H6N2O5-90424.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: 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
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 7 N : 2 O : 5 H : 6
number of electrons: spin up= 37 ( 37 per task) down= 37 ( 37 per task) (Fourier space)
number of orbitals : spin up= 37 ( 37 per task) down= 37 ( 37 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -11.991 -26.734 2.940 >
a2=< -24.285 10.932 0.359 >
a3=< 0.937 1.506 17.518 >
reciprocal: b1=< -0.087 -0.194 0.021 >
b2=< -0.215 0.097 0.003 >
b3=< 0.019 0.031 0.355 >
lattice: a= 29.448 b= 26.635 c= 17.608
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 13810.4
density cutoff=100.000 fft=140x126x 80( 329851 waves 10307 per task)
wavefnc cutoff= 50.000 fft=140x126x 80( 116575 waves 3642 per task)
technical parameters:
time step= 5.80 fictitious 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 Nov 5 08:46:26 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1430337492E+03 -0.32741E-04 0.15398E-02
20 -0.1430338247E+03 -0.10804E-05 0.37625E-05
30 -0.1430338276E+03 -0.75426E-07 0.52188E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Mon Nov 5 08:47:29 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 37.00000 down= 37.00000 (real space)
total energy : -0.1430338276E+03 ( -0.71517E+01/ion)
total orbital energy: -0.4040472532E+02 ( -0.10920E+01/electron)
hartree energy : 0.5750657768E+03 ( 0.15542E+02/electron)
exc-corr energy : -0.3683891021E+02 ( -0.99565E+00/electron)
ion-ion energy : 0.4614264790E+03 ( 0.23071E+02/ion)
kinetic (planewave) : 0.1006811702E+03 ( 0.27211E+01/electron)
V_local (planewave) : -0.1238179861E+04 ( -0.33464E+02/electron)
V_nl (planewave) : -0.5188482077E+01 ( -0.14023E+00/electron)
V_Coul (planewave) : 0.1150131554E+04 ( 0.31085E+02/electron)
V_xc. (planewave) : -0.4784910576E+02 ( -0.12932E+01/electron)
Virial Coefficient : -0.1401313625E+01
orbital energies:
-0.2496974E+00 ( -6.795eV)
-0.2571530E+00 ( -6.998eV)
-0.2601610E+00 ( -7.079eV)
-0.2737454E+00 ( -7.449eV)
-0.2799642E+00 ( -7.618eV)
-0.2891731E+00 ( -7.869eV)
-0.2948871E+00 ( -8.024eV)
-0.2976900E+00 ( -8.101eV)
-0.3390224E+00 ( -9.225eV)
-0.3392679E+00 ( -9.232eV)
-0.3791595E+00 ( -10.318eV)
-0.3933241E+00 ( -10.703eV)
-0.4158583E+00 ( -11.316eV)
-0.4198481E+00 ( -11.425eV)
-0.4437662E+00 ( -12.076eV)
-0.4607716E+00 ( -12.538eV)
-0.4662174E+00 ( -12.687eV)
-0.4704558E+00 ( -12.802eV)
-0.4867802E+00 ( -13.246eV)
-0.4938960E+00 ( -13.440eV)
-0.4983802E+00 ( -13.562eV)
-0.5111699E+00 ( -13.910eV)
-0.5133036E+00 ( -13.968eV)
-0.5350915E+00 ( -14.561eV)
-0.5481795E+00 ( -14.917eV)
-0.5937442E+00 ( -16.157eV)
-0.6393391E+00 ( -17.397eV)
-0.6685059E+00 ( -18.191eV)
-0.7059123E+00 ( -19.209eV)
-0.7493970E+00 ( -20.392eV)
-0.7768204E+00 ( -21.139eV)
-0.8478575E+00 ( -23.072eV)
-0.9816172E+00 ( -26.711eV)
-0.9877934E+00 ( -26.879eV)
-0.1038221E+01 ( -28.252eV)
-0.1145002E+01 ( -31.157eV)
-0.1151189E+01 ( -31.326eV)
Total PSPW energy : -0.1430338276E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0235, -0.0054, 0.0021 )
spin down ( -0.0235, -0.0054, 0.0021 )
total ( -0.0235, -0.0054, 0.0021 )
ionic ( -0.0145, -0.0391, 0.0051 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.6646, -2.4993, 0.2232 ) au
|mu| = 2.5958 au, 6.5974 Debye
Translation force removed: ( 0.00002 -0.00000 -0.00002)
============= Ion Gradients =================
Ion Forces:
1 C ( 0.000213 0.000071 0.000011 )
2 C ( -0.000427 0.000314 0.000238 )
3 C ( -0.000026 -0.000027 -0.000101 )
4 C ( 0.000242 0.000392 -0.000060 )
5 C ( 0.000072 -0.000140 0.000039 )
6 C ( -0.000118 -0.000001 0.000019 )
7 N ( 0.000226 0.000190 -0.000082 )
8 O ( -0.000778 -0.000226 -0.000036 )
9 O ( 0.000228 -0.000292 0.000051 )
10 N ( 0.000098 0.000142 -0.000306 )
11 O ( -0.000023 -0.000527 -0.000364 )
12 O ( 0.000358 0.000467 0.000269 )
13 O ( -0.000018 -0.000044 0.000369 )
14 C ( 0.000016 -0.000230 -0.000120 )
15 H ( 0.000034 0.000026 0.000075 )
16 H ( -0.000049 0.000107 -0.000016 )
17 H ( -0.000102 0.000029 0.000064 )
18 H ( 0.000113 0.000089 0.000022 )
19 H ( -0.000148 0.000031 -0.000137 )
20 H ( -0.000086 0.000089 0.000251 )
C.O.M. ( 0.000000 0.000000 -0.000000 )
===============================================
|F| = 0.169777E-02
|F|/nion = 0.848883E-04
max|Fatom|= 0.810674E-03 ( 0.042eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C7H6N2O5-90424.movecs
== Timing ==
cputime in seconds
prologue : 0.210773E+02
main loop : 0.650566E+02
epilogue : 0.853640E+01
total : 0.946703E+02
cputime/step: 0.100087E+01 ( 65 evalulations, 29 linesearches)
Time spent doing total step percent
total time : 0.947020E+02 0.145695E+01 100.0 %
i/o time : 0.984976E+01 0.151535E+00 10.4 %
FFTs : 0.135942E+02 0.209141E+00 14.4 %
dot products : 0.396216E+01 0.609563E-01 4.2 %
geodesic : 0.699613E+01 0.107633E+00 7.4 %
ffm_dgemm : 0.117350E+01 0.180538E-01 1.2 %
fmf_dgemm : 0.587039E+01 0.903137E-01 6.2 %
mmm_dgemm : 0.774682E-01 0.119182E-02 0.1 %
m_diagonalize : 0.431464E-01 0.663790E-03 0.0 %
exchange correlation : 0.620880E+01 0.955200E-01 6.6 %
local pseudopotentials : 0.103898E+01 0.159844E-01 1.1 %
non-local pseudopotentials : 0.893670E+01 0.137488E+00 9.4 %
structure factors : 0.164646E+00 0.253302E-02 0.2 %
phase factors : 0.157117E-03 0.241718E-05 0.0 %
masking and packing : 0.536987E+01 0.826134E-01 5.7 %
queue fft : 0.250257E+02 0.385011E+00 26.4 %
queue fft (serial) : 0.124851E+02 0.192079E+00 13.2 %
queue fft (message passing): 0.120244E+02 0.184991E+00 12.7 %
non-local psp FFM : 0.264481E+01 0.406894E-01 2.8 %
non-local psp FMF : 0.581812E+01 0.895096E-01 6.1 %
non-local psp FFM A : 0.111647E+00 0.171764E-02 0.1 %
non-local psp FFM B : 0.217200E+01 0.334154E-01 2.3 %
>>> JOB COMPLETED AT Mon Nov 5 08:47:39 2018 <<<
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 2 -143.03382757 -5.1D-05 0.00075 0.00017 0.00848 0.02691 750.8
ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.40675 -0.00021
2 Stretch 1 6 1.39640 0.00022
3 Stretch 1 13 1.33340 -0.00019
4 Stretch 2 3 1.37330 0.00005
5 Stretch 2 10 1.47193 0.00046
6 Stretch 3 4 1.37907 0.00003
7 Stretch 3 15 1.07135 0.00001
8 Stretch 4 5 1.38157 -0.00005
9 Stretch 4 7 1.46623 0.00048
10 Stretch 5 6 1.37659 0.00004
11 Stretch 5 16 1.07152 0.00005
12 Stretch 6 17 1.07073 0.00005
13 Stretch 7 8 1.23021 0.00075
14 Stretch 7 9 1.22880 0.00037
15 Stretch 10 11 1.22806 0.00061
16 Stretch 10 12 1.22524 0.00063
17 Stretch 13 14 1.42704 -0.00012
18 Stretch 14 18 1.07700 0.00015
19 Stretch 14 19 1.08363 0.00022
20 Stretch 14 20 1.08347 0.00022
21 Bend 1 2 3 121.54885 0.00002
22 Bend 1 2 10 121.19322 0.00007
23 Bend 1 6 5 120.89549 -0.00002
24 Bend 1 6 17 119.90385 0.00005
25 Bend 1 13 14 118.66937 0.00002
26 Bend 2 1 6 117.73754 -0.00002
27 Bend 2 1 13 118.05319 -0.00010
28 Bend 2 3 4 118.97766 0.00008
29 Bend 2 3 15 120.33029 -0.00005
30 Bend 2 10 11 116.79332 -0.00020
31 Bend 2 10 12 117.33704 0.00011
32 Bend 3 2 10 117.25734 -0.00009
33 Bend 3 4 5 121.12306 -0.00002
34 Bend 3 4 7 119.29273 -0.00014
35 Bend 4 3 15 120.69052 -0.00003
36 Bend 4 5 6 119.68423 -0.00004
37 Bend 4 5 16 119.28161 0.00007
38 Bend 4 7 8 117.34883 0.00028
39 Bend 4 7 9 117.56593 -0.00016
40 Bend 5 4 7 119.58403 0.00017
41 Bend 5 6 17 119.20053 -0.00003
42 Bend 6 1 13 124.17727 0.00012
43 Bend 6 5 16 121.03286 -0.00004
44 Bend 8 7 9 125.08524 -0.00011
45 Bend 11 10 12 125.84492 0.00009
46 Bend 13 14 18 105.22987 -0.00005
47 Bend 13 14 19 111.10480 -0.00001
48 Bend 13 14 20 110.91967 0.00001
49 Bend 18 14 19 109.75775 0.00001
50 Bend 18 14 20 109.61797 0.00000
51 Bend 19 14 20 110.09828 0.00003
52 Torsion 1 2 3 4 2.18737 -0.00005
53 Torsion 1 2 3 15 -178.26087 -0.00001
54 Torsion 1 2 10 11 140.48402 -0.00001
55 Torsion 1 2 10 12 -41.21735 -0.00002
56 Torsion 1 6 5 4 0.91045 -0.00002
57 Torsion 1 6 5 16 -179.50667 -0.00003
58 Torsion 1 13 14 18 179.96823 -0.00001
59 Torsion 1 13 14 19 61.24243 0.00001
60 Torsion 1 13 14 20 -61.56855 -0.00003
61 Torsion 2 1 6 5 -0.15352 -0.00000
62 Torsion 2 1 6 17 179.71303 -0.00002
63 Torsion 2 1 13 14 -178.74479 0.00015
64 Torsion 2 3 4 5 -1.39932 0.00003
65 Torsion 2 3 4 7 178.75308 0.00005
66 Torsion 3 2 1 6 -1.41932 0.00004
67 Torsion 3 2 1 13 176.60986 0.00000
68 Torsion 3 2 10 11 -39.79276 0.00008
69 Torsion 3 2 10 12 138.50588 0.00007
70 Torsion 3 4 5 6 -0.13176 0.00001
71 Torsion 3 4 5 16 -179.72198 0.00001
72 Torsion 3 4 7 8 179.35986 -0.00007
73 Torsion 3 4 7 9 -0.64761 -0.00005
74 Torsion 4 3 2 10 -177.53481 -0.00015
75 Torsion 4 5 6 17 -178.95702 -0.00000
76 Torsion 5 4 3 15 179.05058 -0.00002
77 Torsion 5 4 7 8 -0.49012 -0.00004
78 Torsion 5 4 7 9 179.50241 -0.00002
79 Torsion 5 6 1 13 -178.05113 0.00005
80 Torsion 6 1 2 10 178.29196 0.00014
81 Torsion 6 1 13 14 -0.85332 0.00010
82 Torsion 6 5 4 7 179.71540 -0.00001
83 Torsion 7 4 3 15 -0.79702 0.00001
84 Torsion 7 4 5 16 0.12518 -0.00001
85 Torsion 10 2 1 13 -3.67885 0.00010
86 Torsion 10 2 3 15 2.01695 -0.00010
87 Torsion 13 1 6 17 1.81542 0.00003
88 Torsion 16 5 6 17 0.62586 -0.00001
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
****************************************************
* *
* 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 Nov 5 08:47:39 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C7H6N2O5-90424.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: 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
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 7 N : 2 O : 5 H : 6
number of electrons: spin up= 37 ( 37 per task) down= 37 ( 37 per task) (Fourier space)
number of orbitals : spin up= 37 ( 37 per task) down= 37 ( 37 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -11.991 -26.734 2.940 >
a2=< -24.285 10.932 0.359 >
a3=< 0.937 1.506 17.518 >
reciprocal: b1=< -0.087 -0.194 0.021 >
b2=< -0.215 0.097 0.003 >
b3=< 0.019 0.031 0.355 >
lattice: a= 29.448 b= 26.635 c= 17.608
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 13810.4
density cutoff=100.000 fft=140x126x 80( 329851 waves 10307 per task)
wavefnc cutoff= 50.000 fft=140x126x 80( 116575 waves 3642 per task)
technical parameters:
time step= 5.80 fictitious 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 Nov 5 08:48:01 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1430337863E+03 -0.18351E-04 0.11701E-02
20 -0.1430338316E+03 -0.74449E-06 0.16598E-05
30 -0.1430338337E+03 -0.89103E-07 0.54106E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Mon Nov 5 08:49:03 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 37.00000 down= 37.00000 (real space)
total energy : -0.1430338337E+03 ( -0.71517E+01/ion)
total orbital energy: -0.4041099348E+02 ( -0.10922E+01/electron)
hartree energy : 0.5751698624E+03 ( 0.15545E+02/electron)
exc-corr energy : -0.3684316606E+02 ( -0.99576E+00/electron)
ion-ion energy : 0.4615354750E+03 ( 0.23077E+02/ion)
kinetic (planewave) : 0.1006998604E+03 ( 0.27216E+01/electron)
V_local (planewave) : -0.1238402751E+04 ( -0.33470E+02/electron)
V_nl (planewave) : -0.5193114295E+01 ( -0.14035E+00/electron)
V_Coul (planewave) : 0.1150339725E+04 ( 0.31090E+02/electron)
V_xc. (planewave) : -0.4785471324E+02 ( -0.12934E+01/electron)
Virial Coefficient : -0.1401301385E+01
orbital energies:
-0.2496302E+00 ( -6.793eV)
-0.2572038E+00 ( -6.999eV)
-0.2601032E+00 ( -7.078eV)
-0.2737751E+00 ( -7.450eV)
-0.2800067E+00 ( -7.619eV)
-0.2892168E+00 ( -7.870eV)
-0.2948341E+00 ( -8.023eV)
-0.2977300E+00 ( -8.102eV)
-0.3390356E+00 ( -9.226eV)
-0.3391744E+00 ( -9.229eV)
-0.3791431E+00 ( -10.317eV)
-0.3933688E+00 ( -10.704eV)
-0.4159222E+00 ( -11.318eV)
-0.4198960E+00 ( -11.426eV)
-0.4438509E+00 ( -12.078eV)
-0.4608432E+00 ( -12.540eV)
-0.4661637E+00 ( -12.685eV)
-0.4704766E+00 ( -12.802eV)
-0.4868926E+00 ( -13.249eV)
-0.4939652E+00 ( -13.442eV)
-0.4987325E+00 ( -13.571eV)
-0.5112262E+00 ( -13.911eV)
-0.5134725E+00 ( -13.972eV)
-0.5350670E+00 ( -14.560eV)
-0.5480863E+00 ( -14.914eV)
-0.5937958E+00 ( -16.158eV)
-0.6393854E+00 ( -17.399eV)
-0.6686524E+00 ( -18.195eV)
-0.7059507E+00 ( -19.210eV)
-0.7495248E+00 ( -20.396eV)
-0.7769747E+00 ( -21.143eV)
-0.8479710E+00 ( -23.075eV)
-0.9820592E+00 ( -26.723eV)
-0.9880629E+00 ( -26.887eV)
-0.1037975E+01 ( -28.245eV)
-0.1145564E+01 ( -31.173eV)
-0.1151764E+01 ( -31.341eV)
Total PSPW energy : -0.1430338337E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0233, -0.0060, 0.0019 )
spin down ( -0.0233, -0.0060, 0.0019 )
total ( -0.0233, -0.0060, 0.0019 )
ionic ( -0.0143, -0.0397, 0.0050 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.6659, -2.4960, 0.2247 ) au
|mu| = 2.5931 au, 6.5906 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C7H6N2O5-90424.movecs
== Timing ==
cputime in seconds
prologue : 0.210657E+02
main loop : 0.626965E+02
epilogue : 0.864574E+01
total : 0.924079E+02
cputime/step: 0.995182E+00 ( 63 evalulations, 28 linesearches)
Time spent doing total step percent
total time : 0.924401E+02 0.146730E+01 100.0 %
i/o time : 0.994609E+01 0.157874E+00 10.8 %
FFTs : 0.131886E+02 0.209342E+00 14.3 %
dot products : 0.371595E+01 0.589834E-01 4.0 %
geodesic : 0.689198E+01 0.109396E+00 7.5 %
ffm_dgemm : 0.119425E+01 0.189564E-01 1.3 %
fmf_dgemm : 0.560553E+01 0.889766E-01 6.1 %
mmm_dgemm : 0.105169E+00 0.166935E-02 0.1 %
m_diagonalize : 0.403831E-01 0.641001E-03 0.0 %
exchange correlation : 0.600865E+01 0.953755E-01 6.5 %
local pseudopotentials : 0.436938E+00 0.693552E-02 0.5 %
non-local pseudopotentials : 0.811071E+01 0.128741E+00 8.8 %
structure factors : 0.126821E+00 0.201303E-02 0.1 %
phase factors : 0.168799E-03 0.267935E-05 0.0 %
masking and packing : 0.537324E+01 0.852896E-01 5.8 %
queue fft : 0.246237E+02 0.390852E+00 26.6 %
queue fft (serial) : 0.117326E+02 0.186232E+00 12.7 %
queue fft (message passing): 0.123947E+02 0.196741E+00 13.4 %
non-local psp FFM : 0.257731E+01 0.409096E-01 2.8 %
non-local psp FMF : 0.535825E+01 0.850515E-01 5.8 %
non-local psp FFM A : 0.105383E+00 0.167275E-02 0.1 %
non-local psp FFM B : 0.211974E+01 0.336467E-01 2.3 %
>>> JOB COMPLETED AT Mon Nov 5 08:49:11 2018 <<<
Line search:
step= 1.00 grad=-1.4D-05 hess= 8.1D-06 energy= -143.033834 mode=downhill
new step= 0.88 predicted energy= -143.033834
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 3
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.28859270 -1.34168515 0.13468582
2 C 6.0000 -0.86744264 -0.06191121 0.05480569
3 C 6.0000 -0.09745964 1.06896611 -0.06210510
4 C 6.0000 1.27245486 0.93814853 -0.14870868
5 C 6.0000 1.87634543 -0.30296135 -0.09028194
6 C 6.0000 1.10256454 -1.43128313 0.05978112
7 N 7.0000 2.10020796 2.13782060 -0.30256140
8 O 8.0000 3.31762989 1.97779892 -0.36504353
9 O 8.0000 1.52644387 3.22247858 -0.35948984
10 N 7.0000 -2.32753073 0.11629151 0.08507598
11 O 8.0000 -2.75698366 1.07225831 0.72395794
12 O 8.0000 -3.00378426 -0.68047445 -0.55330999
13 O 8.0000 -1.09763035 -2.38638009 0.31605540
14 C 6.0000 -0.52244995 -3.68816110 0.42302179
15 H 1.0000 -0.55737596 2.03583109 -0.09332190
16 H 1.0000 2.94347671 -0.36939620 -0.15630860
17 H 1.0000 1.57953345 -2.38760882 0.12112954
18 H 1.0000 -1.35562443 -4.35543590 0.56297665
19 H 1.0000 0.14416127 -3.75142025 1.27434548
20 H 1.0000 0.00676473 -3.95267570 -0.48403000
Atomic Mass
-----------
C 12.000000
N 14.003070
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 888.1280846644
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.1746113775 -0.5098381804 0.0509192405
****************************************************
* *
* 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 Nov 5 08:49:12 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C7H6N2O5-90424.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: 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
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 7 N : 2 O : 5 H : 6
number of electrons: spin up= 37 ( 37 per task) down= 37 ( 37 per task) (Fourier space)
number of orbitals : spin up= 37 ( 37 per task) down= 37 ( 37 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -11.991 -26.734 2.940 >
a2=< -24.285 10.932 0.359 >
a3=< 0.937 1.506 17.518 >
reciprocal: b1=< -0.087 -0.194 0.021 >
b2=< -0.215 0.097 0.003 >
b3=< 0.019 0.031 0.355 >
lattice: a= 29.448 b= 26.635 c= 17.608
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 13810.4
density cutoff=100.000 fft=140x126x 80( 329851 waves 10307 per task)
wavefnc cutoff= 50.000 fft=140x126x 80( 116575 waves 3642 per task)
technical parameters:
time step= 5.80 fictitious 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 Nov 5 08:49:33 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1430338334E+03 -0.27266E-06 0.16479E-04
20 -0.1430338339E+03 -0.77457E-07 0.12595E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Mon Nov 5 08:50:05 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 37.00000 down= 37.00000 (real space)
total energy : -0.1430338339E+03 ( -0.71517E+01/ion)
total orbital energy: -0.4041033083E+02 ( -0.10922E+01/electron)
hartree energy : 0.5751574179E+03 ( 0.15545E+02/electron)
exc-corr energy : -0.3684264850E+02 ( -0.99575E+00/electron)
ion-ion energy : 0.4615225315E+03 ( 0.23076E+02/ion)
kinetic (planewave) : 0.1006975670E+03 ( 0.27216E+01/electron)
V_local (planewave) : -0.1238376144E+04 ( -0.33470E+02/electron)
V_nl (planewave) : -0.5192558232E+01 ( -0.14034E+00/electron)
V_Coul (planewave) : 0.1150314836E+04 ( 0.31090E+02/electron)
V_xc. (planewave) : -0.4785403180E+02 ( -0.12934E+01/electron)
Virial Coefficient : -0.1401303944E+01
orbital energies:
-0.2496398E+00 ( -6.793eV)
-0.2571979E+00 ( -6.999eV)
-0.2601103E+00 ( -7.078eV)
-0.2737708E+00 ( -7.450eV)
-0.2800026E+00 ( -7.619eV)
-0.2892121E+00 ( -7.870eV)
-0.2948391E+00 ( -8.023eV)
-0.2977261E+00 ( -8.102eV)
-0.3390359E+00 ( -9.226eV)
-0.3391869E+00 ( -9.230eV)
-0.3791473E+00 ( -10.317eV)
-0.3933658E+00 ( -10.704eV)
-0.4159206E+00 ( -11.318eV)
-0.4198924E+00 ( -11.426eV)
-0.4438398E+00 ( -12.078eV)
-0.4608348E+00 ( -12.540eV)
-0.4661701E+00 ( -12.685eV)
-0.4704737E+00 ( -12.802eV)
-0.4868788E+00 ( -13.249eV)
-0.4939589E+00 ( -13.441eV)
-0.4986921E+00 ( -13.570eV)
-0.5112196E+00 ( -13.911eV)
-0.5134535E+00 ( -13.972eV)
-0.5350707E+00 ( -14.560eV)
-0.5480981E+00 ( -14.915eV)
-0.5937921E+00 ( -16.158eV)
-0.6393847E+00 ( -17.399eV)
-0.6686357E+00 ( -18.195eV)
-0.7059476E+00 ( -19.210eV)
-0.7495131E+00 ( -20.395eV)
-0.7769601E+00 ( -21.142eV)
-0.8479611E+00 ( -23.074eV)
-0.9820073E+00 ( -26.722eV)
-0.9880297E+00 ( -26.886eV)
-0.1038004E+01 ( -28.246eV)
-0.1145498E+01 ( -31.171eV)
-0.1151694E+01 ( -31.339eV)
Total PSPW energy : -0.1430338339E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0233, -0.0059, 0.0019 )
spin down ( -0.0233, -0.0059, 0.0019 )
total ( -0.0233, -0.0059, 0.0019 )
ionic ( -0.0143, -0.0396, 0.0050 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.6660, -2.4967, 0.2247 ) au
|mu| = 2.5938 au, 6.5923 Debye
Translation force removed: ( 0.00002 0.00002 -0.00003)
============= Ion Gradients =================
Ion Forces:
1 C ( -0.000039 -0.000167 -0.000035 )
2 C ( -0.000297 0.000090 0.000327 )
3 C ( -0.000047 0.000007 -0.000122 )
4 C ( 0.000047 0.000239 -0.000022 )
5 C ( 0.000017 -0.000143 0.000045 )
6 C ( -0.000091 -0.000046 0.000023 )
7 N ( -0.000109 -0.000098 -0.000077 )
8 O ( 0.000338 -0.000036 -0.000080 )
9 O ( -0.000042 0.000123 0.000092 )
10 N ( 0.000171 -0.000014 -0.000334 )
11 O ( -0.000040 0.000185 0.000226 )
12 O ( -0.000002 -0.000313 -0.000244 )
13 O ( 0.000000 0.000088 0.000284 )
14 C ( -0.000000 0.000085 -0.000158 )
15 H ( -0.000074 0.000164 0.000071 )
16 H ( 0.000100 0.000010 -0.000010 )
17 H ( 0.000016 -0.000142 0.000076 )
18 H ( -0.000125 -0.000033 0.000060 )
19 H ( 0.000034 0.000004 0.000140 )
20 H ( 0.000046 0.000015 -0.000039 )
C.O.M. ( 0.000000 0.000000 -0.000000 )
===============================================
|F| = 0.106996E-02
|F|/nion = 0.534980E-04
max|Fatom|= 0.451280E-03 ( 0.023eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C7H6N2O5-90424.movecs
== Timing ==
cputime in seconds
prologue : 0.210788E+02
main loop : 0.335720E+02
epilogue : 0.845395E+01
total : 0.631048E+02
cputime/step: 0.101733E+01 ( 33 evalulations, 14 linesearches)
Time spent doing total step percent
total time : 0.631364E+02 0.191322E+01 100.0 %
i/o time : 0.976904E+01 0.296032E+00 15.5 %
FFTs : 0.694652E+01 0.210500E+00 11.0 %
dot products : 0.209069E+01 0.633542E-01 3.3 %
geodesic : 0.335196E+01 0.101575E+00 5.3 %
ffm_dgemm : 0.565286E+00 0.171299E-01 0.9 %
fmf_dgemm : 0.278105E+01 0.842744E-01 4.4 %
mmm_dgemm : 0.437870E-01 0.132688E-02 0.1 %
m_diagonalize : 0.209448E-01 0.634692E-03 0.0 %
exchange correlation : 0.315092E+01 0.954826E-01 5.0 %
local pseudopotentials : 0.102697E+01 0.311202E-01 1.6 %
non-local pseudopotentials : 0.444098E+01 0.134575E+00 7.0 %
structure factors : 0.692735E-01 0.209920E-02 0.1 %
phase factors : 0.155926E-03 0.472502E-05 0.0 %
masking and packing : 0.273742E+01 0.829522E-01 4.3 %
queue fft : 0.127346E+02 0.385897E+00 20.2 %
queue fft (serial) : 0.610051E+01 0.184864E+00 9.7 %
queue fft (message passing): 0.637131E+01 0.193070E+00 10.1 %
non-local psp FFM : 0.134489E+01 0.407542E-01 2.1 %
non-local psp FMF : 0.278127E+01 0.842808E-01 4.4 %
non-local psp FFM A : 0.550674E-01 0.166871E-02 0.1 %
non-local psp FFM B : 0.111413E+01 0.337616E-01 1.8 %
>>> JOB COMPLETED AT Mon Nov 5 08:50:15 2018 <<<
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 3 -143.03383395 -6.4D-06 0.00034 0.00010 0.00254 0.00719 906.7
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 1.40687 -0.00010
2 Stretch 1 6 1.39605 -0.00002
3 Stretch 1 13 1.33373 0.00010
4 Stretch 2 3 1.37311 -0.00024
5 Stretch 2 10 1.47123 0.00016
6 Stretch 3 4 1.37887 -0.00026
7 Stretch 3 15 1.07113 -0.00018
8 Stretch 4 5 1.38147 -0.00024
9 Stretch 4 7 1.46563 -0.00011
10 Stretch 5 6 1.37636 -0.00015
11 Stretch 5 16 1.07123 -0.00010
12 Stretch 6 17 1.07043 -0.00014
13 Stretch 7 8 1.22948 -0.00034
14 Stretch 7 9 1.22838 -0.00013
15 Stretch 10 11 1.22738 -0.00028
16 Stretch 10 12 1.22462 -0.00033
17 Stretch 13 14 1.42720 0.00005
18 Stretch 14 18 1.07658 -0.00011
19 Stretch 14 19 1.08311 -0.00012
20 Stretch 14 20 1.08295 -0.00009
21 Bend 1 2 3 121.55395 -0.00002
22 Bend 1 2 10 121.15426 0.00019
23 Bend 1 6 5 120.89455 -0.00002
24 Bend 1 6 17 119.88676 0.00003
25 Bend 1 13 14 118.69718 0.00006
26 Bend 2 1 6 117.73222 -0.00010
27 Bend 2 1 13 118.07772 0.00006
28 Bend 2 3 4 118.96851 0.00009
29 Bend 2 3 15 120.33962 -0.00004
30 Bend 2 10 11 116.89079 -0.00003
31 Bend 2 10 12 117.29035 0.00015
32 Bend 3 2 10 117.29073 -0.00017
33 Bend 3 4 5 121.12294 0.00008
34 Bend 3 4 7 119.34361 -0.00012
35 Bend 4 3 15 120.69000 -0.00005
36 Bend 4 5 6 119.69296 -0.00003
37 Bend 4 5 16 119.24679 0.00003
38 Bend 4 7 8 117.26049 -0.00002
39 Bend 4 7 9 117.63453 0.00001
40 Bend 5 4 7 119.53333 0.00004
41 Bend 5 6 17 119.21860 -0.00001
42 Bend 6 1 13 124.15950 0.00004
43 Bend 6 5 16 121.05897 -0.00000
44 Bend 8 7 9 125.10498 0.00001
45 Bend 11 10 12 125.79431 -0.00012
46 Bend 13 14 18 105.25943 0.00002
47 Bend 13 14 19 111.11373 -0.00000
48 Bend 13 14 20 110.91349 0.00002
49 Bend 18 14 19 109.75088 -0.00000
50 Bend 18 14 20 109.61430 -0.00003
51 Bend 19 14 20 110.07842 -0.00001
52 Torsion 1 2 3 4 2.24281 -0.00004
53 Torsion 1 2 3 15 -178.25131 -0.00001
54 Torsion 1 2 10 11 140.49832 0.00002
55 Torsion 1 2 10 12 -41.19829 -0.00004
56 Torsion 1 6 5 4 0.93362 -0.00002
57 Torsion 1 6 5 16 -179.48129 -0.00002
58 Torsion 1 13 14 18 179.98250 -0.00000
59 Torsion 1 13 14 19 61.24280 -0.00001
60 Torsion 1 13 14 20 -61.54463 -0.00001
61 Torsion 2 1 6 5 -0.14965 0.00000
62 Torsion 2 1 6 17 179.73579 -0.00001
63 Torsion 2 1 13 14 -178.89010 0.00009
64 Torsion 2 3 4 5 -1.42652 0.00002
65 Torsion 2 3 4 7 178.70088 0.00003
66 Torsion 3 2 1 6 -1.46328 0.00003
67 Torsion 3 2 1 13 176.61047 0.00001
68 Torsion 3 2 10 11 -39.87006 0.00009
69 Torsion 3 2 10 12 138.43333 0.00004
70 Torsion 3 4 5 6 -0.14341 0.00001
71 Torsion 3 4 5 16 -179.73606 0.00001
72 Torsion 3 4 7 8 179.42623 -0.00005
73 Torsion 3 4 7 9 -0.59865 -0.00007
74 Torsion 4 3 2 10 -177.38724 -0.00011
75 Torsion 4 5 6 17 -178.95257 -0.00001
76 Torsion 5 4 3 15 179.06939 -0.00001
77 Torsion 5 4 7 8 -0.44843 -0.00003
78 Torsion 5 4 7 9 179.52669 -0.00005
79 Torsion 5 6 1 13 -178.09571 0.00002
80 Torsion 6 1 2 10 178.15254 0.00011
81 Torsion 6 1 13 14 -0.95061 0.00007
82 Torsion 6 5 4 7 179.72896 -0.00000
83 Torsion 7 4 3 15 -0.80322 0.00000
84 Torsion 7 4 5 16 0.13631 -0.00001
85 Torsion 10 2 1 13 -3.77370 0.00009
86 Torsion 10 2 3 15 2.11864 -0.00009
87 Torsion 13 1 6 17 1.78973 0.00001
88 Torsion 16 5 6 17 0.63252 -0.00001
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
****************************************************
* *
* 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 Nov 5 08:50:15 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C7H6N2O5-90424.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: 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
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 7 N : 2 O : 5 H : 6
number of electrons: spin up= 37 ( 37 per task) down= 37 ( 37 per task) (Fourier space)
number of orbitals : spin up= 37 ( 37 per task) down= 37 ( 37 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -11.991 -26.734 2.940 >
a2=< -24.285 10.932 0.359 >
a3=< 0.937 1.506 17.518 >
reciprocal: b1=< -0.087 -0.194 0.021 >
b2=< -0.215 0.097 0.003 >
b3=< 0.019 0.031 0.355 >
lattice: a= 29.448 b= 26.635 c= 17.608
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 13810.4
density cutoff=100.000 fft=140x126x 80( 329851 waves 10307 per task)
wavefnc cutoff= 50.000 fft=140x126x 80( 116575 waves 3642 per task)
technical parameters:
time step= 5.80 fictitious 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 Nov 5 08:50:36 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1430337471E+03 -0.34684E-04 0.22536E-02
20 -0.1430338319E+03 -0.13704E-05 0.35277E-05
30 -0.1430338361E+03 -0.10681E-06 0.14413E-06
40 -0.1430338361E+03 -0.84907E-07 0.39693E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Mon Nov 5 08:51:46 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 37.00000 down= 37.00000 (real space)
total energy : -0.1430338361E+03 ( -0.71517E+01/ion)
total orbital energy: -0.4041048943E+02 ( -0.10922E+01/electron)
hartree energy : 0.5751825485E+03 ( 0.15545E+02/electron)
exc-corr energy : -0.3684290943E+02 ( -0.99575E+00/electron)
ion-ion energy : 0.4615477349E+03 ( 0.23077E+02/ion)
kinetic (planewave) : 0.1006987667E+03 ( 0.27216E+01/electron)
V_local (planewave) : -0.1238426977E+04 ( -0.33471E+02/electron)
V_nl (planewave) : -0.5192999850E+01 ( -0.14035E+00/electron)
V_Coul (planewave) : 0.1150365097E+04 ( 0.31091E+02/electron)
V_xc. (planewave) : -0.4785437641E+02 ( -0.12934E+01/electron)
Virial Coefficient : -0.1401300738E+01
orbital energies:
-0.2496326E+00 ( -6.793eV)
-0.2571906E+00 ( -6.999eV)
-0.2601264E+00 ( -7.078eV)
-0.2737780E+00 ( -7.450eV)
-0.2800101E+00 ( -7.620eV)
-0.2892069E+00 ( -7.870eV)
-0.2948402E+00 ( -8.023eV)
-0.2977185E+00 ( -8.101eV)
-0.3389962E+00 ( -9.225eV)
-0.3391479E+00 ( -9.229eV)
-0.3791008E+00 ( -10.316eV)
-0.3933367E+00 ( -10.703eV)
-0.4159371E+00 ( -11.318eV)
-0.4198851E+00 ( -11.426eV)
-0.4438853E+00 ( -12.079eV)
-0.4608304E+00 ( -12.540eV)
-0.4661222E+00 ( -12.684eV)
-0.4705005E+00 ( -12.803eV)
-0.4868922E+00 ( -13.249eV)
-0.4939406E+00 ( -13.441eV)
-0.4987371E+00 ( -13.571eV)
-0.5112267E+00 ( -13.911eV)
-0.5135063E+00 ( -13.973eV)
-0.5350294E+00 ( -14.559eV)
-0.5480805E+00 ( -14.914eV)
-0.5937495E+00 ( -16.157eV)
-0.6393584E+00 ( -17.398eV)
-0.6687630E+00 ( -18.198eV)
-0.7059220E+00 ( -19.209eV)
-0.7495267E+00 ( -20.396eV)
-0.7770173E+00 ( -21.144eV)
-0.8479318E+00 ( -23.074eV)
-0.9820271E+00 ( -26.723eV)
-0.9880943E+00 ( -26.888eV)
-0.1037886E+01 ( -28.243eV)
-0.1145567E+01 ( -31.173eV)
-0.1151743E+01 ( -31.341eV)
Total PSPW energy : -0.1430338361E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0226, -0.0069, 0.0018 )
spin down ( -0.0226, -0.0069, 0.0018 )
total ( -0.0226, -0.0069, 0.0018 )
ionic ( -0.0136, -0.0406, 0.0048 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.6635, -2.4924, 0.2261 ) au
|mu| = 2.5891 au, 6.5806 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C7H6N2O5-90424.movecs
== Timing ==
cputime in seconds
prologue : 0.210662E+02
main loop : 0.699206E+02
epilogue : 0.796162E+01
total : 0.989484E+02
cputime/step: 0.984798E+00 ( 71 evalulations, 31 linesearches)
Time spent doing total step percent
total time : 0.989805E+02 0.139409E+01 100.0 %
i/o time : 0.926723E+01 0.130524E+00 9.4 %
FFTs : 0.148426E+02 0.209051E+00 15.0 %
dot products : 0.405279E+01 0.570815E-01 4.1 %
geodesic : 0.749033E+01 0.105498E+00 7.6 %
ffm_dgemm : 0.126409E+01 0.178041E-01 1.3 %
fmf_dgemm : 0.627520E+01 0.883831E-01 6.3 %
mmm_dgemm : 0.854483E-01 0.120350E-02 0.1 %
m_diagonalize : 0.439551E-01 0.619086E-03 0.0 %
exchange correlation : 0.679105E+01 0.956486E-01 6.9 %
local pseudopotentials : 0.436101E+00 0.614227E-02 0.4 %
non-local pseudopotentials : 0.951492E+01 0.134013E+00 9.6 %
structure factors : 0.167884E+00 0.236456E-02 0.2 %
phase factors : 0.156879E-03 0.220957E-05 0.0 %
masking and packing : 0.597821E+01 0.842001E-01 6.0 %
queue fft : 0.273585E+02 0.385331E+00 27.6 %
queue fft (serial) : 0.135625E+02 0.191021E+00 13.7 %
queue fft (message passing): 0.132511E+02 0.186635E+00 13.4 %
non-local psp FFM : 0.291156E+01 0.410078E-01 2.9 %
non-local psp FMF : 0.634720E+01 0.893971E-01 6.4 %
non-local psp FFM A : 0.116581E+00 0.164199E-02 0.1 %
non-local psp FFM B : 0.236673E+01 0.333342E-01 2.4 %
>>> JOB COMPLETED AT Mon Nov 5 08:51:54 2018 <<<
Line search:
step= 1.00 grad=-8.3D-06 hess= 6.1D-06 energy= -143.033836 mode=downhill
new step= 0.68 predicted energy= -143.033837
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 4
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.28854786 -1.34088445 0.13653875
2 C 6.0000 -0.86744148 -0.06105776 0.05634399
3 C 6.0000 -0.09757207 1.07003289 -0.06073711
4 C 6.0000 1.27243944 0.93900253 -0.14833873
5 C 6.0000 1.87605077 -0.30246842 -0.09018194
6 C 6.0000 1.10237287 -1.43072152 0.06089541
7 N 7.0000 2.10121779 2.13771703 -0.30339913
8 O 8.0000 3.31833879 1.97612917 -0.36782890
9 O 8.0000 1.52902736 3.22317157 -0.35915801
10 N 7.0000 -2.32737640 0.11471354 0.08440866
11 O 8.0000 -2.76041787 1.06917653 0.72301528
12 O 8.0000 -3.00010489 -0.68394665 -0.55539149
13 O 8.0000 -1.09776004 -2.38550501 0.31823730
14 C 6.0000 -0.52310085 -3.68774838 0.42270337
15 H 1.0000 -0.55755392 2.03696833 -0.09199299
16 H 1.0000 2.94310080 -0.36876312 -0.15720278
17 H 1.0000 1.57903689 -2.38719973 0.12222985
18 H 1.0000 -1.35631303 -4.35474284 0.56324608
19 H 1.0000 0.14484626 -3.75246009 1.27273783
20 H 1.0000 0.00446583 -3.95121336 -0.48545101
Atomic Mass
-----------
C 12.000000
N 14.003070
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 888.1591582588
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.1278508791 -0.5693035864 0.0471856697
****************************************************
* *
* 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 Nov 5 08:51:54 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C7H6N2O5-90424.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: 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
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 7 N : 2 O : 5 H : 6
number of electrons: spin up= 37 ( 37 per task) down= 37 ( 37 per task) (Fourier space)
number of orbitals : spin up= 37 ( 37 per task) down= 37 ( 37 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -11.991 -26.734 2.940 >
a2=< -24.285 10.932 0.359 >
a3=< 0.937 1.506 17.518 >
reciprocal: b1=< -0.087 -0.194 0.021 >
b2=< -0.215 0.097 0.003 >
b3=< 0.019 0.031 0.355 >
lattice: a= 29.448 b= 26.635 c= 17.608
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 13810.4
density cutoff=100.000 fft=140x126x 80( 329851 waves 10307 per task)
wavefnc cutoff= 50.000 fft=140x126x 80( 116575 waves 3642 per task)
technical parameters:
time step= 5.80 fictitious 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 Nov 5 08:52:16 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1430338272E+03 -0.36458E-05 0.23277E-03
20 -0.1430338361E+03 -0.13118E-06 0.36378E-06
30 -0.1430338362E+03 -0.98566E-07 0.33900E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Mon Nov 5 08:53:04 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 37.00000 down= 37.00000 (real space)
total energy : -0.1430338362E+03 ( -0.71517E+01/ion)
total orbital energy: -0.4041038667E+02 ( -0.10922E+01/electron)
hartree energy : 0.5751744371E+03 ( 0.15545E+02/electron)
exc-corr energy : -0.3684282026E+02 ( -0.99575E+00/electron)
ion-ion energy : 0.4615395488E+03 ( 0.23077E+02/ion)
kinetic (planewave) : 0.1006983640E+03 ( 0.27216E+01/electron)
V_local (planewave) : -0.1238410522E+04 ( -0.33471E+02/electron)
V_nl (planewave) : -0.5192844135E+01 ( -0.14035E+00/electron)
V_Coul (planewave) : 0.1150348874E+04 ( 0.31091E+02/electron)
V_xc. (planewave) : -0.4785425896E+02 ( -0.12934E+01/electron)
Virial Coefficient : -0.1401301323E+01
orbital energies:
-0.2496379E+00 ( -6.793eV)
-0.2571837E+00 ( -6.998eV)
-0.2601233E+00 ( -7.078eV)
-0.2737729E+00 ( -7.450eV)
-0.2800030E+00 ( -7.619eV)
-0.2892011E+00 ( -7.870eV)
-0.2948426E+00 ( -8.023eV)
-0.2977152E+00 ( -8.101eV)
-0.3390188E+00 ( -9.225eV)
-0.3391632E+00 ( -9.229eV)
-0.3791133E+00 ( -10.316eV)
-0.3933483E+00 ( -10.704eV)
-0.4159360E+00 ( -11.318eV)
-0.4198883E+00 ( -11.426eV)
-0.4438678E+00 ( -12.078eV)
-0.4608286E+00 ( -12.540eV)
-0.4661501E+00 ( -12.685eV)
-0.4704912E+00 ( -12.803eV)
-0.4868865E+00 ( -13.249eV)
-0.4939447E+00 ( -13.441eV)
-0.4987113E+00 ( -13.571eV)
-0.5112221E+00 ( -13.911eV)
-0.5134883E+00 ( -13.973eV)
-0.5350468E+00 ( -14.559eV)
-0.5480844E+00 ( -14.914eV)
-0.5937643E+00 ( -16.157eV)
-0.6393679E+00 ( -17.398eV)
-0.6687143E+00 ( -18.197eV)
-0.7059365E+00 ( -19.210eV)
-0.7495223E+00 ( -20.396eV)
-0.7769948E+00 ( -21.143eV)
-0.8479356E+00 ( -23.074eV)
-0.9820097E+00 ( -26.722eV)
-0.9880757E+00 ( -26.887eV)
-0.1037940E+01 ( -28.244eV)
-0.1145534E+01 ( -31.172eV)
-0.1151729E+01 ( -31.340eV)
Total PSPW energy : -0.1430338362E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0228, -0.0065, 0.0018 )
spin down ( -0.0228, -0.0065, 0.0018 )
total ( -0.0228, -0.0065, 0.0018 )
ionic ( -0.0138, -0.0403, 0.0049 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.6640, -2.4946, 0.2257 ) au
|mu| = 2.5913 au, 6.5861 Debye
Translation force removed: ( 0.00003 0.00001 -0.00002)
============= Ion Gradients =================
Ion Forces:
1 C ( -0.000133 -0.000214 -0.000021 )
2 C ( -0.000113 -0.000019 0.000335 )
3 C ( -0.000025 -0.000041 -0.000124 )
4 C ( 0.000044 -0.000026 0.000031 )
5 C ( -0.000016 -0.000023 0.000054 )
6 C ( -0.000042 -0.000032 0.000063 )
7 N ( -0.000099 -0.000107 -0.000030 )
8 O ( 0.000387 0.000024 -0.000196 )
9 O ( -0.000204 0.000083 0.000087 )
10 N ( 0.000147 -0.000030 -0.000262 )
11 O ( 0.000045 0.000205 0.000216 )
12 O ( -0.000113 -0.000196 -0.000258 )
13 O ( 0.000057 0.000142 0.000212 )
14 C ( -0.000015 0.000182 -0.000111 )
15 H ( -0.000060 0.000109 0.000047 )
16 H ( 0.000119 -0.000007 -0.000030 )
17 H ( 0.000054 -0.000131 0.000063 )
18 H ( -0.000161 -0.000039 0.000050 )
19 H ( 0.000056 0.000007 0.000186 )
20 H ( 0.000081 -0.000010 -0.000111 )
C.O.M. ( 0.000000 -0.000000 -0.000000 )
===============================================
|F| = 0.102230E-02
|F|/nion = 0.511148E-04
max|Fatom|= 0.434506E-03 ( 0.022eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C7H6N2O5-90424.movecs
== Timing ==
cputime in seconds
prologue : 0.210828E+02
main loop : 0.496693E+02
epilogue : 0.777292E+01
total : 0.785250E+02
cputime/step: 0.101366E+01 ( 49 evalulations, 21 linesearches)
Time spent doing total step percent
total time : 0.785565E+02 0.160319E+01 100.0 %
i/o time : 0.909219E+01 0.185555E+00 11.6 %
FFTs : 0.102631E+02 0.209450E+00 13.1 %
dot products : 0.304901E+01 0.622248E-01 3.9 %
geodesic : 0.510838E+01 0.104253E+00 6.5 %
ffm_dgemm : 0.849505E+00 0.173368E-01 1.1 %
fmf_dgemm : 0.427345E+01 0.872134E-01 5.4 %
mmm_dgemm : 0.577247E-01 0.117806E-02 0.1 %
m_diagonalize : 0.304294E-01 0.621007E-03 0.0 %
exchange correlation : 0.470047E+01 0.959281E-01 6.0 %
local pseudopotentials : 0.102763E+01 0.209721E-01 1.3 %
non-local pseudopotentials : 0.677904E+01 0.138348E+00 8.6 %
structure factors : 0.119150E+00 0.243164E-02 0.2 %
phase factors : 0.159024E-03 0.324539E-05 0.0 %
masking and packing : 0.423340E+01 0.863960E-01 5.4 %
queue fft : 0.192027E+02 0.391891E+00 24.4 %
queue fft (serial) : 0.938566E+01 0.191544E+00 11.9 %
queue fft (message passing): 0.944345E+01 0.192724E+00 12.0 %
non-local psp FFM : 0.199871E+01 0.407899E-01 2.5 %
non-local psp FMF : 0.437805E+01 0.893479E-01 5.6 %
non-local psp FFM A : 0.813616E-01 0.166044E-02 0.1 %
non-local psp FFM B : 0.164358E+01 0.335426E-01 2.1 %
>>> JOB COMPLETED AT Mon Nov 5 08:53:13 2018 <<<
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 4 -143.03383620 -2.3D-06 0.00038 0.00010 0.00262 0.00698 1084.7
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 1.40695 0.00001
2 Stretch 1 6 1.39587 -0.00012
3 Stretch 1 13 1.33382 0.00026
4 Stretch 2 3 1.37323 -0.00001
5 Stretch 2 10 1.47075 0.00008
6 Stretch 3 4 1.37905 -0.00009
7 Stretch 3 15 1.07123 -0.00013
8 Stretch 4 5 1.38166 -0.00009
9 Stretch 4 7 1.46555 -0.00008
10 Stretch 5 6 1.37636 -0.00015
11 Stretch 5 16 1.07121 -0.00012
12 Stretch 6 17 1.07043 -0.00014
13 Stretch 7 8 1.22949 -0.00038
14 Stretch 7 9 1.22830 -0.00018
15 Stretch 10 11 1.22733 -0.00025
16 Stretch 10 12 1.22465 -0.00033
17 Stretch 13 14 1.42723 0.00014
18 Stretch 14 18 1.07651 -0.00014
19 Stretch 14 19 1.08300 -0.00016
20 Stretch 14 20 1.08281 -0.00017
21 Bend 1 2 3 121.56306 -0.00004
22 Bend 1 2 10 121.06797 -0.00002
23 Bend 1 6 5 120.88508 0.00004
24 Bend 1 6 17 119.87604 -0.00002
25 Bend 1 13 14 118.70432 0.00006
26 Bend 2 1 6 117.73932 -0.00003
27 Bend 2 1 13 118.07056 0.00007
28 Bend 2 3 4 118.95392 -0.00004
29 Bend 2 3 15 120.34706 0.00003
30 Bend 2 10 11 116.94326 0.00009
31 Bend 2 10 12 117.21794 0.00000
32 Bend 3 2 10 117.36729 0.00006
33 Bend 3 4 5 121.11199 0.00001
34 Bend 3 4 7 119.39362 0.00015
35 Bend 4 3 15 120.69682 0.00001
36 Bend 4 5 6 119.70999 0.00006
37 Bend 4 5 16 119.21937 -0.00002
38 Bend 4 7 8 117.24941 -0.00015
39 Bend 4 7 9 117.65682 0.00017
40 Bend 5 4 7 119.49430 -0.00015
41 Bend 5 6 17 119.23880 -0.00002
42 Bend 6 1 13 124.16061 -0.00004
43 Bend 6 5 16 121.06934 -0.00004
44 Bend 8 7 9 125.09376 -0.00002
45 Bend 11 10 12 125.81559 -0.00009
46 Bend 13 14 18 105.26273 0.00005
47 Bend 13 14 19 111.11853 0.00001
48 Bend 13 14 20 110.90334 0.00001
49 Bend 18 14 19 109.74725 -0.00001
50 Bend 18 14 20 109.62385 -0.00003
51 Bend 19 14 20 110.07501 -0.00002
52 Torsion 1 2 3 4 2.29728 -0.00004
53 Torsion 1 2 3 15 -178.23888 0.00000
54 Torsion 1 2 10 11 140.48789 0.00000
55 Torsion 1 2 10 12 -41.16133 0.00002
56 Torsion 1 6 5 4 0.96166 -0.00003
57 Torsion 1 6 5 16 -179.45702 -0.00003
58 Torsion 1 13 14 18 179.99282 -0.00002
59 Torsion 1 13 14 19 61.25300 -0.00003
60 Torsion 1 13 14 20 -61.52627 -0.00002
61 Torsion 2 1 6 5 -0.14934 0.00002
62 Torsion 2 1 6 17 179.75139 -0.00000
63 Torsion 2 1 13 14 -179.02226 0.00007
64 Torsion 2 3 4 5 -1.45137 0.00003
65 Torsion 2 3 4 7 178.65521 0.00006
66 Torsion 3 2 1 6 -1.50572 0.00001
67 Torsion 3 2 1 13 176.60165 -0.00001
68 Torsion 3 2 10 11 -39.97707 0.00007
69 Torsion 3 2 10 12 138.37371 0.00008
70 Torsion 3 4 5 6 -0.15918 0.00000
71 Torsion 3 4 5 16 -179.74828 0.00001
72 Torsion 3 4 7 8 179.48988 -0.00010
73 Torsion 3 4 7 9 -0.52502 -0.00007
74 Torsion 4 3 2 10 -177.23531 -0.00011
75 Torsion 4 5 6 17 -178.93969 -0.00000
76 Torsion 5 4 3 15 179.08672 -0.00001
77 Torsion 5 4 7 8 -0.40528 -0.00007
78 Torsion 5 4 7 9 179.57982 -0.00004
79 Torsion 5 6 1 13 -178.13108 0.00004
80 Torsion 6 1 2 10 178.00967 0.00008
81 Torsion 6 1 13 14 -1.04671 0.00005
82 Torsion 6 5 4 7 179.73413 -0.00003
83 Torsion 7 4 3 15 -0.80670 0.00001
84 Torsion 7 4 5 16 0.14503 -0.00002
85 Torsion 10 2 1 13 -3.88296 0.00006
86 Torsion 10 2 3 15 2.22853 -0.00006
87 Torsion 13 1 6 17 1.76965 0.00002
88 Torsion 16 5 6 17 0.64162 -0.00001
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
****************************************************
* *
* 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 Nov 5 08:53:13 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C7H6N2O5-90424.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: 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
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 7 N : 2 O : 5 H : 6
number of electrons: spin up= 37 ( 37 per task) down= 37 ( 37 per task) (Fourier space)
number of orbitals : spin up= 37 ( 37 per task) down= 37 ( 37 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -11.991 -26.734 2.940 >
a2=< -24.285 10.932 0.359 >
a3=< 0.937 1.506 17.518 >
reciprocal: b1=< -0.087 -0.194 0.021 >
b2=< -0.215 0.097 0.003 >
b3=< 0.019 0.031 0.355 >
lattice: a= 29.448 b= 26.635 c= 17.608
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 13810.4
density cutoff=100.000 fft=140x126x 80( 329851 waves 10307 per task)
wavefnc cutoff= 50.000 fft=140x126x 80( 116575 waves 3642 per task)
technical parameters:
time step= 5.80 fictitious 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 Nov 5 08:53:34 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1430336458E+03 -0.73308E-04 0.46331E-02
20 -0.1430338268E+03 -0.31972E-05 0.64180E-05
30 -0.1430338368E+03 -0.25966E-06 0.51196E-06
40 -0.1430338375E+03 -0.90047E-07 0.24185E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Mon Nov 5 08:54:52 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 37.00000 down= 37.00000 (real space)
total energy : -0.1430338375E+03 ( -0.71517E+01/ion)
total orbital energy: -0.4041037296E+02 ( -0.10922E+01/electron)
hartree energy : 0.5752340223E+03 ( 0.15547E+02/electron)
exc-corr energy : -0.3684257044E+02 ( -0.99575E+00/electron)
ion-ion energy : 0.4615991804E+03 ( 0.23080E+02/ion)
kinetic (planewave) : 0.1006972381E+03 ( 0.27215E+01/electron)
V_local (planewave) : -0.1238529200E+04 ( -0.33474E+02/electron)
V_nl (planewave) : -0.5192508043E+01 ( -0.14034E+00/electron)
V_Coul (planewave) : 0.1150468045E+04 ( 0.31094E+02/electron)
V_xc. (planewave) : -0.4785394778E+02 ( -0.12933E+01/electron)
Virial Coefficient : -0.1401305674E+01
orbital energies:
-0.2496207E+00 ( -6.793eV)
-0.2572101E+00 ( -6.999eV)
-0.2601675E+00 ( -7.080eV)
-0.2737585E+00 ( -7.449eV)
-0.2799739E+00 ( -7.619eV)
-0.2892054E+00 ( -7.870eV)
-0.2948801E+00 ( -8.024eV)
-0.2977143E+00 ( -8.101eV)
-0.3389007E+00 ( -9.222eV)
-0.3392634E+00 ( -9.232eV)
-0.3790522E+00 ( -10.315eV)
-0.3932871E+00 ( -10.702eV)
-0.4159464E+00 ( -11.319eV)
-0.4198322E+00 ( -11.424eV)
-0.4438505E+00 ( -12.078eV)
-0.4608203E+00 ( -12.540eV)
-0.4661857E+00 ( -12.686eV)
-0.4705356E+00 ( -12.804eV)
-0.4868697E+00 ( -13.249eV)
-0.4939181E+00 ( -13.440eV)
-0.4986990E+00 ( -13.570eV)
-0.5112317E+00 ( -13.911eV)
-0.5135606E+00 ( -13.975eV)
-0.5350159E+00 ( -14.559eV)
-0.5480874E+00 ( -14.914eV)
-0.5936941E+00 ( -16.155eV)
-0.6393470E+00 ( -17.398eV)
-0.6688259E+00 ( -18.200eV)
-0.7059449E+00 ( -19.210eV)
-0.7495303E+00 ( -20.396eV)
-0.7770740E+00 ( -21.145eV)
-0.8478773E+00 ( -23.072eV)
-0.9819701E+00 ( -26.721eV)
-0.9881454E+00 ( -26.889eV)
-0.1038042E+01 ( -28.247eV)
-0.1145452E+01 ( -31.170eV)
-0.1151697E+01 ( -31.340eV)
Total PSPW energy : -0.1430338375E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0222, -0.0073, 0.0011 )
spin down ( -0.0222, -0.0073, 0.0011 )
total ( -0.0222, -0.0073, 0.0011 )
ionic ( -0.0133, -0.0409, 0.0042 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.6619, -2.4914, 0.2309 ) au
|mu| = 2.5881 au, 6.5780 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C7H6N2O5-90424.movecs
== Timing ==
cputime in seconds
prologue : 0.210555E+02
main loop : 0.785695E+02
epilogue : 0.858305E+01
total : 0.108208E+03
cputime/step: 0.982119E+00 ( 80 evalulations, 35 linesearches)
Time spent doing total step percent
total time : 0.108240E+03 0.135300E+01 100.0 %
i/o time : 0.988953E+01 0.123619E+00 9.1 %
FFTs : 0.166332E+02 0.207915E+00 15.4 %
dot products : 0.456425E+01 0.570532E-01 4.2 %
geodesic : 0.850702E+01 0.106338E+00 7.9 %
ffm_dgemm : 0.141633E+01 0.177041E-01 1.3 %
fmf_dgemm : 0.714477E+01 0.893096E-01 6.6 %
mmm_dgemm : 0.101673E+00 0.127091E-02 0.1 %
m_diagonalize : 0.502326E-01 0.627908E-03 0.0 %
exchange correlation : 0.763565E+01 0.954456E-01 7.1 %
local pseudopotentials : 0.425775E+00 0.532219E-02 0.4 %
non-local pseudopotentials : 0.107247E+02 0.134059E+00 9.9 %
structure factors : 0.191705E+00 0.239632E-02 0.2 %
phase factors : 0.159978E-03 0.199972E-05 0.0 %
masking and packing : 0.612872E+01 0.766090E-01 5.7 %
queue fft : 0.308147E+02 0.385184E+00 28.5 %
queue fft (serial) : 0.149154E+02 0.186443E+00 13.8 %
queue fft (message passing): 0.153002E+02 0.191252E+00 14.1 %
non-local psp FFM : 0.327230E+01 0.409038E-01 3.0 %
non-local psp FMF : 0.715964E+01 0.894955E-01 6.6 %
non-local psp FFM A : 0.132430E+00 0.165538E-02 0.1 %
non-local psp FFM B : 0.266391E+01 0.332988E-01 2.5 %
>>> JOB COMPLETED AT Mon Nov 5 08:55:01 2018 <<<
Line search:
step= 1.00 grad=-1.2D-05 hess= 1.1D-05 energy= -143.033837 mode=downhill
new step= 0.56 predicted energy= -143.033840
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 5
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.28828070 -1.34036132 0.13966978
2 C 6.0000 -0.86707450 -0.06044206 0.05898922
3 C 6.0000 -0.09720095 1.07066184 -0.05819091
4 C 6.0000 1.27284888 0.93926864 -0.14737662
5 C 6.0000 1.87624184 -0.30259969 -0.08949548
6 C 6.0000 1.10246907 -1.43072505 0.06322868
7 N 7.0000 2.10135522 2.13768669 -0.30483873
8 O 8.0000 3.31842204 1.97635889 -0.37367587
9 O 8.0000 1.52856938 3.22291497 -0.35855291
10 N 7.0000 -2.32660125 0.11362523 0.08313985
11 O 8.0000 -2.76309916 1.06676994 0.72137111
12 O 8.0000 -2.99553136 -0.68613689 -0.55954501
13 O 8.0000 -1.09795859 -2.38446699 0.32144664
14 C 6.0000 -0.52395745 -3.68718592 0.42202591
15 H 1.0000 -0.55724591 2.03777839 -0.08969657
16 H 1.0000 2.94327684 -0.36870273 -0.15809639
17 H 1.0000 1.57867458 -2.38755378 0.12461168
18 H 1.0000 -1.35746569 -4.35379229 0.56291345
19 H 1.0000 0.14566355 -3.75413356 1.27056975
20 H 1.0000 0.00160252 -3.94876403 -0.48782314
Atomic Mass
-----------
C 12.000000
N 14.003070
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 888.2222960951
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0920686105 -0.6061610148 0.0227556523
****************************************************
* *
* 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 Nov 5 08:55:01 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C7H6N2O5-90424.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: 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
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 7 N : 2 O : 5 H : 6
number of electrons: spin up= 37 ( 37 per task) down= 37 ( 37 per task) (Fourier space)
number of orbitals : spin up= 37 ( 37 per task) down= 37 ( 37 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -11.991 -26.734 2.940 >
a2=< -24.285 10.932 0.359 >
a3=< 0.937 1.506 17.518 >
reciprocal: b1=< -0.087 -0.194 0.021 >
b2=< -0.215 0.097 0.003 >
b3=< 0.019 0.031 0.355 >
lattice: a= 29.448 b= 26.635 c= 17.608
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 13810.4
density cutoff=100.000 fft=140x126x 80( 329851 waves 10307 per task)
wavefnc cutoff= 50.000 fft=140x126x 80( 116575 waves 3642 per task)
technical parameters:
time step= 5.80 fictitious 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 Nov 5 08:55:23 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1430338016E+03 -0.14187E-04 0.89448E-03
20 -0.1430338371E+03 -0.61902E-06 0.12613E-05
30 -0.1430338388E+03 -0.88900E-07 0.51883E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Mon Nov 5 08:56:22 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 37.00000 down= 37.00000 (real space)
total energy : -0.1430338388E+03 ( -0.71517E+01/ion)
total orbital energy: -0.4041043660E+02 ( -0.10922E+01/electron)
hartree energy : 0.5752076292E+03 ( 0.15546E+02/electron)
exc-corr energy : -0.3684266894E+02 ( -0.99575E+00/electron)
ion-ion energy : 0.4615728255E+03 ( 0.23079E+02/ion)
kinetic (planewave) : 0.1006976779E+03 ( 0.27216E+01/electron)
V_local (planewave) : -0.1238476667E+04 ( -0.33472E+02/electron)
V_nl (planewave) : -0.5192635759E+01 ( -0.14034E+00/electron)
V_Coul (planewave) : 0.1150415258E+04 ( 0.31092E+02/electron)
V_xc. (planewave) : -0.4785407044E+02 ( -0.12934E+01/electron)
Virial Coefficient : -0.1401304553E+01
orbital energies:
-0.2496356E+00 ( -6.793eV)
-0.2571849E+00 ( -6.998eV)
-0.2601534E+00 ( -7.079eV)
-0.2737661E+00 ( -7.450eV)
-0.2799826E+00 ( -7.619eV)
-0.2891942E+00 ( -7.869eV)
-0.2948761E+00 ( -8.024eV)
-0.2977124E+00 ( -8.101eV)
-0.3389644E+00 ( -9.224eV)
-0.3392175E+00 ( -9.231eV)
-0.3790783E+00 ( -10.315eV)
-0.3933173E+00 ( -10.703eV)
-0.4159398E+00 ( -11.318eV)
-0.4198600E+00 ( -11.425eV)
-0.4438575E+00 ( -12.078eV)
-0.4608195E+00 ( -12.540eV)
-0.4661782E+00 ( -12.685eV)
-0.4705197E+00 ( -12.804eV)
-0.4868836E+00 ( -13.249eV)
-0.4939324E+00 ( -13.441eV)
-0.4986896E+00 ( -13.570eV)
-0.5112227E+00 ( -13.911eV)
-0.5135330E+00 ( -13.974eV)
-0.5350348E+00 ( -14.559eV)
-0.5480868E+00 ( -14.914eV)
-0.5937286E+00 ( -16.156eV)
-0.6393530E+00 ( -17.398eV)
-0.6687784E+00 ( -18.199eV)
-0.7059448E+00 ( -19.210eV)
-0.7495258E+00 ( -20.396eV)
-0.7770398E+00 ( -21.144eV)
-0.8479031E+00 ( -23.073eV)
-0.9819716E+00 ( -26.721eV)
-0.9881277E+00 ( -26.889eV)
-0.1038010E+01 ( -28.246eV)
-0.1145472E+01 ( -31.170eV)
-0.1151723E+01 ( -31.340eV)
Total PSPW energy : -0.1430338388E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0225, -0.0070, 0.0014 )
spin down ( -0.0225, -0.0070, 0.0014 )
total ( -0.0225, -0.0070, 0.0014 )
ionic ( -0.0135, -0.0406, 0.0045 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.6623, -2.4931, 0.2289 ) au
|mu| = 2.5897 au, 6.5820 Debye
Translation force removed: ( 0.00002 0.00002 -0.00004)
============= Ion Gradients =================
Ion Forces:
1 C ( -0.000097 -0.000125 -0.000125 )
2 C ( 0.000172 -0.000067 0.000315 )
3 C ( -0.000070 -0.000007 -0.000194 )
4 C ( 0.000031 -0.000266 0.000132 )
5 C ( -0.000073 0.000161 0.000080 )
6 C ( 0.000039 -0.000004 0.000045 )
7 N ( -0.000035 -0.000144 -0.000014 )
8 O ( 0.000185 -0.000008 -0.000191 )
9 O ( -0.000115 0.000181 0.000085 )
10 N ( 0.000044 -0.000109 -0.000155 )
11 O ( 0.000050 0.000143 0.000136 )
12 O ( -0.000203 0.000021 -0.000156 )
13 O ( 0.000093 0.000056 0.000084 )
14 C ( -0.000057 0.000123 -0.000049 )
15 H ( 0.000011 -0.000033 0.000049 )
16 H ( 0.000086 -0.000056 0.000001 )
17 H ( 0.000064 -0.000044 0.000068 )
18 H ( -0.000116 -0.000070 0.000052 )
19 H ( 0.000053 -0.000013 0.000213 )
20 H ( 0.000091 -0.000050 -0.000081 )
C.O.M. ( 0.000000 -0.000000 -0.000000 )
===============================================
|F| = 0.888474E-03
|F|/nion = 0.444237E-04
max|Fatom|= 0.364767E-03 ( 0.019eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C7H6N2O5-90424.movecs
== Timing ==
cputime in seconds
prologue : 0.210700E+02
main loop : 0.610314E+02
epilogue : 0.879197E+01
total : 0.908934E+02
cputime/step: 0.100051E+01 ( 61 evalulations, 27 linesearches)
Time spent doing total step percent
total time : 0.909247E+02 0.149057E+01 100.0 %
i/o time : 0.101156E+02 0.165829E+00 11.1 %
FFTs : 0.127202E+02 0.208529E+00 14.0 %
dot products : 0.379351E+01 0.621887E-01 4.2 %
geodesic : 0.652211E+01 0.106920E+00 7.2 %
ffm_dgemm : 0.109741E+01 0.179904E-01 1.2 %
fmf_dgemm : 0.545112E+01 0.893626E-01 6.0 %
mmm_dgemm : 0.802045E-01 0.131483E-02 0.1 %
m_diagonalize : 0.391989E-01 0.642604E-03 0.0 %
exchange correlation : 0.582779E+01 0.955376E-01 6.4 %
local pseudopotentials : 0.101678E+01 0.166685E-01 1.1 %
non-local pseudopotentials : 0.838912E+01 0.137527E+00 9.2 %
structure factors : 0.146693E+00 0.240481E-02 0.2 %
phase factors : 0.158072E-03 0.259134E-05 0.0 %
masking and packing : 0.467388E+01 0.766210E-01 5.1 %
queue fft : 0.234867E+02 0.385028E+00 25.8 %
queue fft (serial) : 0.113185E+02 0.185549E+00 12.4 %
queue fft (message passing): 0.117148E+02 0.192046E+00 12.9 %
non-local psp FFM : 0.249534E+01 0.409072E-01 2.7 %
non-local psp FMF : 0.544243E+01 0.892201E-01 6.0 %
non-local psp FFM A : 0.998800E-01 0.163738E-02 0.1 %
non-local psp FFM B : 0.203038E+01 0.332848E-01 2.2 %
>>> JOB COMPLETED AT Mon Nov 5 08:56:32 2018 <<<
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 5 -143.03383878 -2.6D-06 0.00024 0.00008 0.00334 0.01105 1284.2
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 1.40702 -0.00001
2 Stretch 1 6 1.39578 -0.00011
3 Stretch 1 13 1.33371 0.00011
4 Stretch 2 3 1.37326 0.00010
5 Stretch 2 10 1.47007 -0.00014
6 Stretch 3 4 1.37922 0.00002
7 Stretch 3 15 1.07142 0.00002
8 Stretch 4 5 1.38191 0.00010
9 Stretch 4 7 1.46541 -0.00009
10 Stretch 5 6 1.37649 -0.00005
11 Stretch 5 16 1.07128 -0.00008
12 Stretch 6 17 1.07054 -0.00005
13 Stretch 7 8 1.22964 -0.00018
14 Stretch 7 9 1.22829 -0.00024
15 Stretch 10 11 1.22734 -0.00017
16 Stretch 10 12 1.22480 -0.00018
17 Stretch 13 14 1.42712 0.00004
18 Stretch 14 18 1.07655 -0.00013
19 Stretch 14 19 1.08301 -0.00017
20 Stretch 14 20 1.08280 -0.00015
21 Bend 1 2 3 121.56982 -0.00000
22 Bend 1 2 10 121.00956 -0.00020
23 Bend 1 6 5 120.87242 0.00003
24 Bend 1 6 17 119.86434 -0.00004
25 Bend 1 13 14 118.68848 -0.00004
26 Bend 2 1 6 117.75113 0.00006
27 Bend 2 1 13 118.04882 -0.00000
28 Bend 2 3 4 118.94311 -0.00007
29 Bend 2 3 15 120.34933 0.00004
30 Bend 2 10 11 116.97451 0.00015
31 Bend 2 10 12 117.14870 -0.00016
32 Bend 3 2 10 117.41760 0.00020
33 Bend 3 4 5 121.10695 -0.00005
34 Bend 3 4 7 119.38362 0.00013
35 Bend 4 3 15 120.70459 0.00003
36 Bend 4 5 6 119.71676 0.00002
37 Bend 4 5 16 119.18802 -0.00003
38 Bend 4 7 8 117.27838 -0.00006
39 Bend 4 7 9 117.61983 0.00005
40 Bend 5 4 7 119.50940 -0.00008
41 Bend 5 6 17 119.26322 0.00000
42 Bend 6 1 13 124.17223 -0.00006
43 Bend 6 5 16 121.09393 0.00000
44 Bend 8 7 9 125.10177 0.00001
45 Bend 11 10 12 125.85418 0.00002
46 Bend 13 14 18 105.25101 0.00002
47 Bend 13 14 19 111.12066 0.00002
48 Bend 13 14 20 110.88649 -0.00002
49 Bend 18 14 19 109.74891 0.00001
50 Bend 18 14 20 109.64405 -0.00001
51 Bend 19 14 20 110.07948 -0.00002
52 Torsion 1 2 3 4 2.39088 -0.00002
53 Torsion 1 2 3 15 -178.23135 0.00001
54 Torsion 1 2 10 11 140.48177 -0.00000
55 Torsion 1 2 10 12 -41.14521 0.00006
56 Torsion 1 6 5 4 1.01620 -0.00002
57 Torsion 1 6 5 16 -179.40096 -0.00003
58 Torsion 1 13 14 18 -179.97869 -0.00002
59 Torsion 1 13 14 19 61.28530 -0.00005
60 Torsion 1 13 14 20 -61.48931 -0.00003
61 Torsion 2 1 6 5 -0.16818 0.00003
62 Torsion 2 1 6 17 179.77198 0.00002
63 Torsion 2 1 13 14 -179.22492 -0.00004
64 Torsion 2 3 4 5 -1.50793 0.00003
65 Torsion 2 3 4 7 178.55158 0.00005
66 Torsion 3 2 1 6 -1.56228 -0.00002
67 Torsion 3 2 1 13 176.60031 0.00000
68 Torsion 3 2 10 11 -40.14081 0.00003
69 Torsion 3 2 10 12 138.23221 0.00009
70 Torsion 3 4 5 6 -0.17578 -0.00001
71 Torsion 3 4 5 16 -179.76661 -0.00000
72 Torsion 3 4 7 8 179.64685 -0.00011
73 Torsion 3 4 7 9 -0.39407 -0.00007
74 Torsion 4 3 2 10 -176.98282 -0.00004
75 Torsion 4 5 6 17 -178.92432 -0.00001
76 Torsion 5 4 3 15 179.11658 0.00000
77 Torsion 5 4 7 8 -0.29460 -0.00008
78 Torsion 5 4 7 9 179.66448 -0.00004
79 Torsion 5 6 1 13 -178.20814 0.00002
80 Torsion 6 1 2 10 177.78908 0.00001
81 Torsion 6 1 13 14 -1.19036 -0.00002
82 Torsion 6 5 4 7 179.76463 -0.00003
83 Torsion 7 4 3 15 -0.82390 0.00003
84 Torsion 7 4 5 16 0.17380 -0.00003
85 Torsion 10 2 1 13 -4.04834 0.00003
86 Torsion 10 2 3 15 2.39494 -0.00002
87 Torsion 13 1 6 17 1.73202 0.00000
88 Torsion 16 5 6 17 0.65853 -0.00001
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
****************************************************
* *
* 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 Nov 5 08:56:32 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C7H6N2O5-90424.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: 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
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 7 N : 2 O : 5 H : 6
number of electrons: spin up= 37 ( 37 per task) down= 37 ( 37 per task) (Fourier space)
number of orbitals : spin up= 37 ( 37 per task) down= 37 ( 37 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -11.991 -26.734 2.940 >
a2=< -24.285 10.932 0.359 >
a3=< 0.937 1.506 17.518 >
reciprocal: b1=< -0.087 -0.194 0.021 >
b2=< -0.215 0.097 0.003 >
b3=< 0.019 0.031 0.355 >
lattice: a= 29.448 b= 26.635 c= 17.608
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 13810.4
density cutoff=100.000 fft=140x126x 80( 329851 waves 10307 per task)
wavefnc cutoff= 50.000 fft=140x126x 80( 116575 waves 3642 per task)
technical parameters:
time step= 5.80 fictitious 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 Nov 5 08:56:54 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1430338089E+03 -0.11654E-04 0.81445E-03
20 -0.1430338389E+03 -0.58314E-06 0.89540E-06
30 -0.1430338407E+03 -0.49791E-07 0.16875E-06
40 -0.1430338408E+03 -0.40824E-07 0.43907E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Mon Nov 5 08:58:04 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 37.00000 down= 37.00000 (real space)
total energy : -0.1430338408E+03 ( -0.71517E+01/ion)
total orbital energy: -0.4040889629E+02 ( -0.10921E+01/electron)
hartree energy : 0.5751725794E+03 ( 0.15545E+02/electron)
exc-corr energy : -0.3684129704E+02 ( -0.99571E+00/electron)
ion-ion energy : 0.4615366690E+03 ( 0.23077E+02/ion)
kinetic (planewave) : 0.1006919108E+03 ( 0.27214E+01/electron)
V_local (planewave) : -0.1238402394E+04 ( -0.33470E+02/electron)
V_nl (planewave) : -0.5191308859E+01 ( -0.14031E+00/electron)
V_Coul (planewave) : 0.1150345159E+04 ( 0.31090E+02/electron)
V_xc. (planewave) : -0.4785226291E+02 ( -0.12933E+01/electron)
Virial Coefficient : -0.1401312240E+01
orbital energies:
-0.2496226E+00 ( -6.793eV)
-0.2571742E+00 ( -6.998eV)
-0.2601839E+00 ( -7.080eV)
-0.2737717E+00 ( -7.450eV)
-0.2799792E+00 ( -7.619eV)
-0.2891850E+00 ( -7.869eV)
-0.2948943E+00 ( -8.025eV)
-0.2977102E+00 ( -8.101eV)
-0.3389332E+00 ( -9.223eV)
-0.3392421E+00 ( -9.231eV)
-0.3790748E+00 ( -10.315eV)
-0.3933052E+00 ( -10.702eV)
-0.4159461E+00 ( -11.319eV)
-0.4198424E+00 ( -11.425eV)
-0.4438449E+00 ( -12.078eV)
-0.4607908E+00 ( -12.539eV)
-0.4661922E+00 ( -12.686eV)
-0.4705140E+00 ( -12.803eV)
-0.4868219E+00 ( -13.247eV)
-0.4939177E+00 ( -13.440eV)
-0.4985953E+00 ( -13.568eV)
-0.5112204E+00 ( -13.911eV)
-0.5135050E+00 ( -13.973eV)
-0.5350363E+00 ( -14.559eV)
-0.5481028E+00 ( -14.915eV)
-0.5937229E+00 ( -16.156eV)
-0.6393395E+00 ( -17.397eV)
-0.6687778E+00 ( -18.199eV)
-0.7059652E+00 ( -19.210eV)
-0.7495287E+00 ( -20.396eV)
-0.7770398E+00 ( -21.144eV)
-0.8478784E+00 ( -23.072eV)
-0.9818199E+00 ( -26.717eV)
-0.9880454E+00 ( -26.886eV)
-0.1038071E+01 ( -28.248eV)
-0.1145279E+01 ( -31.165eV)
-0.1151574E+01 ( -31.336eV)
Total PSPW energy : -0.1430338408E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0224, -0.0067, 0.0007 )
spin down ( -0.0224, -0.0067, 0.0007 )
total ( -0.0224, -0.0067, 0.0007 )
ionic ( -0.0134, -0.0404, 0.0039 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.6620, -2.4944, 0.2319 ) au
|mu| = 2.5911 au, 6.5855 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C7H6N2O5-90424.movecs
== Timing ==
cputime in seconds
prologue : 0.210472E+02
main loop : 0.712232E+02
epilogue : 0.865548E+01
total : 0.100926E+03
cputime/step: 0.100314E+01 ( 71 evalulations, 31 linesearches)
Time spent doing total step percent
total time : 0.100958E+03 0.142194E+01 100.0 %
i/o time : 0.996269E+01 0.140320E+00 9.9 %
FFTs : 0.148700E+02 0.209437E+00 14.7 %
dot products : 0.445644E+01 0.627667E-01 4.4 %
geodesic : 0.779787E+01 0.109829E+00 7.7 %
ffm_dgemm : 0.143660E+01 0.202339E-01 1.4 %
fmf_dgemm : 0.639377E+01 0.900531E-01 6.3 %
mmm_dgemm : 0.930259E-01 0.131022E-02 0.1 %
m_diagonalize : 0.534947E-01 0.753446E-03 0.1 %
exchange correlation : 0.681577E+01 0.959968E-01 6.8 %
local pseudopotentials : 0.424808E+00 0.598321E-02 0.4 %
non-local pseudopotentials : 0.950041E+01 0.133809E+00 9.4 %
structure factors : 0.168323E+00 0.237075E-02 0.2 %
phase factors : 0.153064E-03 0.215583E-05 0.0 %
masking and packing : 0.591020E+01 0.832423E-01 5.9 %
queue fft : 0.278546E+02 0.392318E+00 27.6 %
queue fft (serial) : 0.135146E+02 0.190347E+00 13.4 %
queue fft (message passing): 0.137981E+02 0.194340E+00 13.7 %
non-local psp FFM : 0.290857E+01 0.409658E-01 2.9 %
non-local psp FMF : 0.633684E+01 0.892513E-01 6.3 %
non-local psp FFM A : 0.117807E+00 0.165926E-02 0.1 %
non-local psp FFM B : 0.237472E+01 0.334468E-01 2.4 %
>>> JOB COMPLETED AT Mon Nov 5 08:58:13 2018 <<<
Line search:
step= 1.00 grad=-4.8D-06 hess= 2.8D-06 energy= -143.033841 mode=downhill
new step= 0.86 predicted energy= -143.033841
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 6
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.28799762 -1.34060246 0.14105416
2 C 6.0000 -0.86695870 -0.06059558 0.06053199
3 C 6.0000 -0.09726853 1.07068146 -0.05631336
4 C 6.0000 1.27283405 0.93939256 -0.14656931
5 C 6.0000 1.87634539 -0.30248132 -0.08910497
6 C 6.0000 1.10280004 -1.43079252 0.06440471
7 N 7.0000 2.10105875 2.13784675 -0.30567484
8 O 8.0000 3.31806922 1.97642701 -0.37858151
9 O 8.0000 1.52817020 3.22337886 -0.35725123
10 N 7.0000 -2.32632591 0.11379302 0.08198938
11 O 8.0000 -2.76327168 1.06662547 0.72069835
12 O 8.0000 -2.99463791 -0.68469024 -0.56335451
13 O 8.0000 -1.09765077 -2.38463674 0.32270239
14 C 6.0000 -0.52417530 -3.68765326 0.42191291
15 H 1.0000 -0.55756361 2.03778225 -0.08763217
16 H 1.0000 2.94347873 -0.36837607 -0.15866040
17 H 1.0000 1.57920113 -2.38766769 0.12578613
18 H 1.0000 -1.35819563 -4.35399861 0.56245015
19 H 1.0000 0.14548476 -3.75562475 1.27064178
20 H 1.0000 0.00131174 -3.94860790 -0.48835521
Atomic Mass
-----------
C 12.000000
N 14.003070
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 888.1648961431
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0836098364 -0.5867335700 -0.0233631233
****************************************************
* *
* 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 Nov 5 08:58:14 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C7H6N2O5-90424.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: 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
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 7 N : 2 O : 5 H : 6
number of electrons: spin up= 37 ( 37 per task) down= 37 ( 37 per task) (Fourier space)
number of orbitals : spin up= 37 ( 37 per task) down= 37 ( 37 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -11.991 -26.734 2.940 >
a2=< -24.285 10.932 0.359 >
a3=< 0.937 1.506 17.518 >
reciprocal: b1=< -0.087 -0.194 0.021 >
b2=< -0.215 0.097 0.003 >
b3=< 0.019 0.031 0.355 >
lattice: a= 29.448 b= 26.635 c= 17.608
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 13810.4
density cutoff=100.000 fft=140x126x 80( 329851 waves 10307 per task)
wavefnc cutoff= 50.000 fft=140x126x 80( 116575 waves 3642 per task)
technical parameters:
time step= 5.80 fictitious 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 Nov 5 08:58:35 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1430338403E+03 -0.22082E-06 0.14929E-04
20 -0.1430338406E+03 -0.88447E-07 0.59652E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Mon Nov 5 08:59:05 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 37.00000 down= 37.00000 (real space)
total energy : -0.1430338406E+03 ( -0.71517E+01/ion)
total orbital energy: -0.4040920600E+02 ( -0.10921E+01/electron)
hartree energy : 0.5751772094E+03 ( 0.15545E+02/electron)
exc-corr energy : -0.3684148255E+02 ( -0.99572E+00/electron)
ion-ion energy : 0.4615415504E+03 ( 0.23077E+02/ion)
kinetic (planewave) : 0.1006926962E+03 ( 0.27214E+01/electron)
V_local (planewave) : -0.1238412332E+04 ( -0.33471E+02/electron)
V_nl (planewave) : -0.5191482213E+01 ( -0.14031E+00/electron)
V_Coul (planewave) : 0.1150354419E+04 ( 0.31091E+02/electron)
V_xc. (planewave) : -0.4785250689E+02 ( -0.12933E+01/electron)
Virial Coefficient : -0.1401312186E+01
orbital energies:
-0.2496251E+00 ( -6.793eV)
-0.2571782E+00 ( -6.998eV)
-0.2601817E+00 ( -7.080eV)
-0.2737744E+00 ( -7.450eV)
-0.2799823E+00 ( -7.619eV)
-0.2891888E+00 ( -7.869eV)
-0.2948966E+00 ( -8.025eV)
-0.2977142E+00 ( -8.101eV)
-0.3389371E+00 ( -9.223eV)
-0.3392348E+00 ( -9.231eV)
-0.3790765E+00 ( -10.315eV)
-0.3933066E+00 ( -10.703eV)
-0.4159437E+00 ( -11.318eV)
-0.4198446E+00 ( -11.425eV)
-0.4438498E+00 ( -12.078eV)
-0.4607960E+00 ( -12.539eV)
-0.4661866E+00 ( -12.686eV)
-0.4705181E+00 ( -12.804eV)
-0.4868350E+00 ( -13.248eV)
-0.4939220E+00 ( -13.440eV)
-0.4986098E+00 ( -13.568eV)
-0.5112215E+00 ( -13.911eV)
-0.5135110E+00 ( -13.973eV)
-0.5350365E+00 ( -14.559eV)
-0.5481023E+00 ( -14.915eV)
-0.5937248E+00 ( -16.156eV)
-0.6393404E+00 ( -17.397eV)
-0.6687818E+00 ( -18.199eV)
-0.7059600E+00 ( -19.210eV)
-0.7495296E+00 ( -20.396eV)
-0.7770416E+00 ( -21.145eV)
-0.8478839E+00 ( -23.072eV)
-0.9818426E+00 ( -26.718eV)
-0.9880613E+00 ( -26.887eV)
-0.1038058E+01 ( -28.247eV)
-0.1145307E+01 ( -31.166eV)
-0.1151599E+01 ( -31.337eV)
Total PSPW energy : -0.1430338406E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0224, -0.0067, 0.0008 )
spin down ( -0.0224, -0.0067, 0.0008 )
total ( -0.0224, -0.0067, 0.0008 )
ionic ( -0.0134, -0.0404, 0.0040 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.6619, -2.4938, 0.2318 ) au
|mu| = 2.5906 au, 6.5842 Debye
Translation force removed: ( 0.00003 0.00001 -0.00004)
============= Ion Gradients =================
Ion Forces:
1 C ( -0.000062 0.000029 -0.000165 )
2 C ( 0.000278 -0.000124 0.000210 )
3 C ( 0.000027 0.000010 -0.000234 )
4 C ( -0.000014 -0.000234 0.000139 )
5 C ( -0.000021 0.000156 0.000080 )
6 C ( 0.000064 0.000017 0.000028 )
7 N ( 0.000039 0.000021 -0.000110 )
8 O ( -0.000073 0.000043 -0.000207 )
9 O ( -0.000020 -0.000046 0.000227 )
10 N ( -0.000137 -0.000131 -0.000140 )
11 O ( -0.000056 -0.000101 0.000066 )
12 O ( 0.000038 0.000220 0.000050 )
13 O ( 0.000018 0.000061 0.000015 )
14 C ( -0.000041 0.000061 -0.000004 )
15 H ( 0.000038 -0.000075 0.000044 )
16 H ( -0.000007 -0.000045 0.000011 )
17 H ( 0.000032 0.000034 0.000061 )
18 H ( -0.000032 -0.000015 0.000006 )
19 H ( -0.000016 -0.000020 0.000091 )
20 H ( 0.000027 -0.000018 0.000004 )
C.O.M. ( 0.000000 0.000000 -0.000000 )
===============================================
|F| = 0.785071E-03
|F|/nion = 0.392536E-04
max|Fatom|= 0.369694E-03 ( 0.019eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C7H6N2O5-90424.movecs
== Timing ==
cputime in seconds
prologue : 0.210746E+02
main loop : 0.315841E+02
epilogue : 0.921507E+01
total : 0.618738E+02
cputime/step: 0.101884E+01 ( 31 evalulations, 13 linesearches)
Time spent doing total step percent
total time : 0.619052E+02 0.199694E+01 100.0 %
i/o time : 0.105421E+02 0.340068E+00 17.0 %
FFTs : 0.650890E+01 0.209965E+00 10.5 %
dot products : 0.200782E+01 0.647685E-01 3.2 %
geodesic : 0.313027E+01 0.100977E+00 5.1 %
ffm_dgemm : 0.522651E+00 0.168597E-01 0.8 %
fmf_dgemm : 0.264608E+01 0.853574E-01 4.3 %
mmm_dgemm : 0.323920E-01 0.104490E-02 0.1 %
m_diagonalize : 0.185316E-01 0.597792E-03 0.0 %
exchange correlation : 0.297327E+01 0.959120E-01 4.8 %
local pseudopotentials : 0.102025E+01 0.329111E-01 1.6 %
non-local pseudopotentials : 0.436688E+01 0.140867E+00 7.1 %
structure factors : 0.765076E-01 0.246799E-02 0.1 %
phase factors : 0.138283E-03 0.446073E-05 0.0 %
masking and packing : 0.271511E+01 0.875843E-01 4.4 %
queue fft : 0.118978E+02 0.383801E+00 19.2 %
queue fft (serial) : 0.590126E+01 0.190363E+00 9.5 %
queue fft (message passing): 0.576398E+01 0.185935E+00 9.3 %
non-local psp FFM : 0.127160E+01 0.410193E-01 2.1 %
non-local psp FMF : 0.275996E+01 0.890311E-01 4.5 %
non-local psp FFM A : 0.503701E-01 0.162484E-02 0.1 %
non-local psp FFM B : 0.103654E+01 0.334366E-01 1.7 %
>>> JOB COMPLETED AT Mon Nov 5 08:59:15 2018 <<<
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 6 -143.03384064 -1.9D-06 0.00021 0.00007 0.00202 0.00927 1447.9
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 1.40716 0.00021
2 Stretch 1 6 1.39583 -0.00007
3 Stretch 1 13 1.33362 0.00004
4 Stretch 2 3 1.37327 0.00011
5 Stretch 2 10 1.46991 -0.00017
6 Stretch 3 4 1.37933 0.00011
7 Stretch 3 15 1.07151 0.00008
8 Stretch 4 5 1.38195 0.00013
9 Stretch 4 7 1.46546 -0.00001
10 Stretch 5 6 1.37660 0.00001
11 Stretch 5 16 1.07143 0.00001
12 Stretch 6 17 1.07067 0.00002
13 Stretch 7 8 1.22983 0.00007
14 Stretch 7 9 1.22851 0.00003
15 Stretch 10 11 1.22750 0.00002
16 Stretch 10 12 1.22502 0.00019
17 Stretch 13 14 1.42708 0.00007
18 Stretch 14 18 1.07673 -0.00003
19 Stretch 14 19 1.08324 -0.00005
20 Stretch 14 20 1.08297 -0.00002
21 Bend 1 2 3 121.57483 -0.00004
22 Bend 1 2 10 121.03578 0.00001
23 Bend 1 6 5 120.86818 0.00005
24 Bend 1 6 17 119.86457 -0.00005
25 Bend 1 13 14 118.70493 -0.00013
26 Bend 2 1 6 117.74847 0.00002
27 Bend 2 1 13 118.04228 0.00014
28 Bend 2 3 4 118.93957 -0.00005
29 Bend 2 3 15 120.34672 0.00003
30 Bend 2 10 11 116.94270 -0.00002
31 Bend 2 10 12 117.16908 -0.00004
32 Bend 3 2 10 117.38524 0.00003
33 Bend 3 4 5 121.10460 -0.00004
34 Bend 3 4 7 119.38303 0.00015
35 Bend 4 3 15 120.71019 0.00003
36 Bend 4 5 6 119.72233 0.00005
37 Bend 4 5 16 119.17835 -0.00005
38 Bend 4 7 8 117.28196 -0.00007
39 Bend 4 7 9 117.62155 0.00007
40 Bend 5 4 7 119.51237 -0.00011
41 Bend 5 6 17 119.26724 -0.00001
42 Bend 6 1 13 124.18166 -0.00016
43 Bend 6 5 16 121.09803 -0.00001
44 Bend 8 7 9 125.09645 -0.00000
45 Bend 11 10 12 125.86482 0.00006
46 Bend 13 14 18 105.23997 0.00002
47 Bend 13 14 19 111.11173 0.00001
48 Bend 13 14 20 110.88967 -0.00002
49 Bend 18 14 19 109.73993 0.00001
50 Bend 18 14 20 109.65986 -0.00000
51 Bend 19 14 20 110.08876 -0.00001
52 Torsion 1 2 3 4 2.44979 -0.00002
53 Torsion 1 2 3 15 -178.22781 0.00000
54 Torsion 1 2 10 11 140.47308 0.00005
55 Torsion 1 2 10 12 -41.18208 0.00005
56 Torsion 1 6 5 4 1.06450 -0.00003
57 Torsion 1 6 5 16 -179.35252 -0.00002
58 Torsion 1 13 14 18 -179.94888 -0.00002
59 Torsion 1 13 14 19 61.33699 -0.00005
60 Torsion 1 13 14 20 -61.44549 -0.00002
61 Torsion 2 1 6 5 -0.20432 0.00004
62 Torsion 2 1 6 17 179.76412 0.00003
63 Torsion 2 1 13 14 -179.28337 -0.00009
64 Torsion 2 3 4 5 -1.55463 0.00002
65 Torsion 2 3 4 7 178.46209 0.00004
66 Torsion 3 2 1 6 -1.58041 -0.00002
67 Torsion 3 2 1 13 176.59006 0.00001
68 Torsion 3 2 10 11 -40.25684 0.00006
69 Torsion 3 2 10 12 138.08801 0.00007
70 Torsion 3 4 5 6 -0.18203 -0.00000
71 Torsion 3 4 5 16 -179.77304 -0.00001
72 Torsion 3 4 7 8 179.81248 -0.00012
73 Torsion 3 4 7 9 -0.26125 -0.00013
74 Torsion 4 3 2 10 -176.81611 -0.00003
75 Torsion 4 5 6 17 -178.90413 -0.00002
76 Torsion 5 4 3 15 179.12552 0.00000
77 Torsion 5 4 7 8 -0.17108 -0.00011
78 Torsion 5 4 7 9 179.75519 -0.00011
79 Torsion 5 6 1 13 -178.25236 0.00001
80 Torsion 6 1 2 10 177.65886 0.00000
81 Torsion 6 1 13 14 -1.24064 -0.00005
82 Torsion 6 5 4 7 179.80124 -0.00002
83 Torsion 7 4 3 15 -0.85777 0.00002
84 Torsion 7 4 5 16 0.21022 -0.00003
85 Torsion 10 2 1 13 -4.17067 0.00003
86 Torsion 10 2 3 15 2.50629 -0.00001
87 Torsion 13 1 6 17 1.71608 -0.00001
88 Torsion 16 5 6 17 0.67885 -0.00001
Restricting large step in mode 1 eval= 6.4D-04 step=-3.5D-01 new=-3.0D-01
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
****************************************************
* *
* 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 Nov 5 08:59:16 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C7H6N2O5-90424.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: 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
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 7 N : 2 O : 5 H : 6
number of electrons: spin up= 37 ( 37 per task) down= 37 ( 37 per task) (Fourier space)
number of orbitals : spin up= 37 ( 37 per task) down= 37 ( 37 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -11.991 -26.734 2.940 >
a2=< -24.285 10.932 0.359 >
a3=< 0.937 1.506 17.518 >
reciprocal: b1=< -0.087 -0.194 0.021 >
b2=< -0.215 0.097 0.003 >
b3=< 0.019 0.031 0.355 >
lattice: a= 29.448 b= 26.635 c= 17.608
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 13810.4
density cutoff=100.000 fft=140x126x 80( 329851 waves 10307 per task)
wavefnc cutoff= 50.000 fft=140x126x 80( 116575 waves 3642 per task)
technical parameters:
time step= 5.80 fictitious 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 Nov 5 08:59:38 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1430238941E+03 -0.34675E-02 0.23097E+00
- 10 steepest descent iterations performed
20 -0.1430331759E+03 -0.89810E-04 0.33290E-03
30 -0.1430335346E+03 -0.91966E-05 0.40056E-04
40 -0.1430335800E+03 -0.21626E-05 0.56194E-05
50 -0.1430335875E+03 -0.28725E-06 0.88115E-06
60 -0.1430335881E+03 -0.92504E-07 0.18803E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Mon Nov 5 09:01:46 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 37.00000 down= 37.00000 (real space)
total energy : -0.1430335881E+03 ( -0.71517E+01/ion)
total orbital energy: -0.4039066128E+02 ( -0.10916E+01/electron)
hartree energy : 0.5748621865E+03 ( 0.15537E+02/electron)
exc-corr energy : -0.3682546003E+02 ( -0.99528E+00/electron)
ion-ion energy : 0.4612133507E+03 ( 0.23061E+02/ion)
kinetic (planewave) : 0.1006269050E+03 ( 0.27196E+01/electron)
V_local (planewave) : -0.1237734114E+04 ( -0.33452E+02/electron)
V_nl (planewave) : -0.5176456552E+01 ( -0.13990E+00/electron)
V_Coul (planewave) : 0.1149724373E+04 ( 0.31074E+02/electron)
V_xc. (planewave) : -0.4783136908E+02 ( -0.12927E+01/electron)
Virial Coefficient : -0.1401390277E+01
orbital energies:
-0.2492502E+00 ( -6.782eV)
-0.2570336E+00 ( -6.994eV)
-0.2606265E+00 ( -7.092eV)
-0.2738740E+00 ( -7.453eV)
-0.2799428E+00 ( -7.618eV)
-0.2889776E+00 ( -7.864eV)
-0.2951716E+00 ( -8.032eV)
-0.2976597E+00 ( -8.100eV)
-0.3381113E+00 ( -9.201eV)
-0.3398452E+00 ( -9.248eV)
-0.3788727E+00 ( -10.310eV)
-0.3932505E+00 ( -10.701eV)
-0.4161770E+00 ( -11.325eV)
-0.4196139E+00 ( -11.418eV)
-0.4436254E+00 ( -12.072eV)
-0.4603639E+00 ( -12.527eV)
-0.4663680E+00 ( -12.691eV)
-0.4704898E+00 ( -12.803eV)
-0.4859891E+00 ( -13.225eV)
-0.4937294E+00 ( -13.435eV)
-0.4973781E+00 ( -13.534eV)
-0.5111951E+00 ( -13.910eV)
-0.5134070E+00 ( -13.971eV)
-0.5349884E+00 ( -14.558eV)
-0.5482290E+00 ( -14.918eV)
-0.5936897E+00 ( -16.155eV)
-0.6389702E+00 ( -17.387eV)
-0.6688648E+00 ( -18.201eV)
-0.7063022E+00 ( -19.220eV)
-0.7496211E+00 ( -20.398eV)
-0.7771850E+00 ( -21.148eV)
-0.8476564E+00 ( -23.066eV)
-0.9799161E+00 ( -26.665eV)
-0.9871817E+00 ( -26.863eV)
-0.1038958E+01 ( -28.272eV)
-0.1142784E+01 ( -31.097eV)
-0.1150032E+01 ( -31.294eV)
Total PSPW energy : -0.1430335881E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0193, -0.0047, -0.0099 )
spin down ( -0.0193, -0.0047, -0.0099 )
total ( -0.0193, -0.0047, -0.0099 )
ionic ( -0.0105, -0.0386, -0.0061 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.6520, -2.5124, 0.2817 ) au
|mu| = 2.6109 au, 6.6359 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C7H6N2O5-90424.movecs
== Timing ==
cputime in seconds
prologue : 0.210588E+02
main loop : 0.128763E+03
epilogue : 0.855853E+01
total : 0.158380E+03
cputime/step: 0.975476E+00 ( 132 evalulations, 54 linesearches)
Time spent doing total step percent
total time : 0.158412E+03 0.120009E+01 100.0 %
i/o time : 0.986977E+01 0.747710E-01 6.2 %
FFTs : 0.275093E+02 0.208404E+00 17.4 %
dot products : 0.744982E+01 0.564381E-01 4.7 %
geodesic : 0.130697E+02 0.990125E-01 8.3 %
ffm_dgemm : 0.252115E+01 0.190996E-01 1.6 %
fmf_dgemm : 0.110829E+02 0.839614E-01 7.0 %
mmm_dgemm : 0.154916E+00 0.117361E-02 0.1 %
m_diagonalize : 0.744550E-01 0.564053E-03 0.0 %
exchange correlation : 0.126732E+02 0.960093E-01 8.0 %
local pseudopotentials : 0.422682E+00 0.320214E-02 0.3 %
non-local pseudopotentials : 0.176738E+02 0.133892E+00 11.2 %
structure factors : 0.310953E+00 0.235570E-02 0.2 %
phase factors : 0.152110E-03 0.115235E-05 0.0 %
masking and packing : 0.113548E+02 0.860215E-01 7.2 %
queue fft : 0.509266E+02 0.385807E+00 32.1 %
queue fft (serial) : 0.253492E+02 0.192039E+00 16.0 %
queue fft (message passing): 0.245588E+02 0.186052E+00 15.5 %
non-local psp FFM : 0.541407E+01 0.410157E-01 3.4 %
non-local psp FMF : 0.117869E+02 0.892947E-01 7.4 %
non-local psp FFM A : 0.219233E+00 0.166085E-02 0.1 %
non-local psp FFM B : 0.441690E+01 0.334614E-01 2.8 %
>>> JOB COMPLETED AT Mon Nov 5 09:01:54 2018 <<<
Line search:
step= 1.00 grad=-7.0D-05 hess= 3.2D-04 energy= -143.033588 mode=bracket
new step= 0.11 predicted energy= -143.033844
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 7
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.28700486 -1.34086102 0.14367683
2 C 6.0000 -0.86630341 -0.06080287 0.06360930
3 C 6.0000 -0.09707672 1.07084778 -0.05246727
4 C 6.0000 1.27306429 0.93976445 -0.14501797
5 C 6.0000 1.87688210 -0.30206851 -0.08855000
6 C 6.0000 1.10385447 -1.43075096 0.06658297
7 N 7.0000 2.10047729 2.13837520 -0.30742383
8 O 8.0000 3.31722152 1.97692035 -0.38906801
9 O 8.0000 1.52719254 3.22434750 -0.35385420
10 N 7.0000 -2.32544843 0.11337460 0.07968121
11 O 8.0000 -2.76446789 1.06478558 0.71960287
12 O 8.0000 -2.99156411 -0.68294843 -0.57116818
13 O 8.0000 -1.09700156 -2.38444006 0.32508419
14 C 6.0000 -0.52535285 -3.68832662 0.42184541
15 H 1.0000 -0.55785667 2.03787512 -0.08330844
16 H 1.0000 2.94415401 -0.36750713 -0.16008585
17 H 1.0000 1.58062585 -2.38768022 0.12795201
18 H 1.0000 -1.36078861 -4.35359661 0.56153965
19 H 1.0000 0.14407593 -3.75866426 1.27107429
20 H 1.0000 0.00002550 -3.94844364 -0.48903056
Atomic Mass
-----------
C 12.000000
N 14.003070
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 888.0980000142
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0475077617 -0.5662280652 -0.1194461642
****************************************************
* *
* 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 Nov 5 09:01:55 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C7H6N2O5-90424.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: 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
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 7 N : 2 O : 5 H : 6
number of electrons: spin up= 37 ( 37 per task) down= 37 ( 37 per task) (Fourier space)
number of orbitals : spin up= 37 ( 37 per task) down= 37 ( 37 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -11.991 -26.734 2.940 >
a2=< -24.285 10.932 0.359 >
a3=< 0.937 1.506 17.518 >
reciprocal: b1=< -0.087 -0.194 0.021 >
b2=< -0.215 0.097 0.003 >
b3=< 0.019 0.031 0.355 >
lattice: a= 29.448 b= 26.635 c= 17.608
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 13810.4
density cutoff=100.000 fft=140x126x 80( 329851 waves 10307 per task)
wavefnc cutoff= 50.000 fft=140x126x 80( 116575 waves 3642 per task)
technical parameters:
time step= 5.80 fictitious 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 Nov 5 09:02:16 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1430261173E+03 -0.27619E-02 0.18425E+00
- 10 steepest descent iterations performed
20 -0.1430335108E+03 -0.71266E-04 0.26006E-03
30 -0.1430337974E+03 -0.72779E-05 0.31792E-04
40 -0.1430338329E+03 -0.16532E-05 0.43047E-05
50 -0.1430338386E+03 -0.21811E-06 0.65615E-06
60 -0.1430338389E+03 -0.89891E-07 0.10330E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Mon Nov 5 09:04:23 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 37.00000 down= 37.00000 (real space)
total energy : -0.1430338389E+03 ( -0.71517E+01/ion)
total orbital energy: -0.4040708969E+02 ( -0.10921E+01/electron)
hartree energy : 0.5751414462E+03 ( 0.15544E+02/electron)
exc-corr energy : -0.3683975114E+02 ( -0.99567E+00/electron)
ion-ion energy : 0.4615042227E+03 ( 0.23075E+02/ion)
kinetic (planewave) : 0.1006855252E+03 ( 0.27212E+01/electron)
V_local (planewave) : -0.1238335438E+04 ( -0.33469E+02/electron)
V_nl (planewave) : -0.5189843921E+01 ( -0.14027E+00/electron)
V_Coul (planewave) : 0.1150282892E+04 ( 0.31089E+02/electron)
V_xc. (planewave) : -0.4785022540E+02 ( -0.12932E+01/electron)
Virial Coefficient : -0.1401319749E+01
orbital energies:
-0.2495912E+00 ( -6.792eV)
-0.2571615E+00 ( -6.998eV)
-0.2602124E+00 ( -7.081eV)
-0.2737746E+00 ( -7.450eV)
-0.2799665E+00 ( -7.618eV)
-0.2891673E+00 ( -7.869eV)
-0.2949039E+00 ( -8.025eV)
-0.2977118E+00 ( -8.101eV)
-0.3388694E+00 ( -9.221eV)
-0.3392938E+00 ( -9.233eV)
-0.3790629E+00 ( -10.315eV)
-0.3933046E+00 ( -10.702eV)
-0.4159842E+00 ( -11.320eV)
-0.4198189E+00 ( -11.424eV)
-0.4438278E+00 ( -12.077eV)
-0.4607501E+00 ( -12.538eV)
-0.4662129E+00 ( -12.686eV)
-0.4705032E+00 ( -12.803eV)
-0.4867339E+00 ( -13.245eV)
-0.4938954E+00 ( -13.440eV)
-0.4984819E+00 ( -13.564eV)
-0.5112179E+00 ( -13.911eV)
-0.5134894E+00 ( -13.973eV)
-0.5350310E+00 ( -14.559eV)
-0.5481137E+00 ( -14.915eV)
-0.5937239E+00 ( -16.156eV)
-0.6393080E+00 ( -17.397eV)
-0.6687884E+00 ( -18.199eV)
-0.7060026E+00 ( -19.211eV)
-0.7495442E+00 ( -20.396eV)
-0.7770574E+00 ( -21.145eV)
-0.8478633E+00 ( -23.072eV)
-0.9816318E+00 ( -26.712eV)
-0.9879441E+00 ( -26.884eV)
-0.1038162E+01 ( -28.250eV)
-0.1145032E+01 ( -31.158eV)
-0.1151407E+01 ( -31.332eV)
Total PSPW energy : -0.1430338389E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0221, -0.0065, -0.0004 )
spin down ( -0.0221, -0.0065, -0.0004 )
total ( -0.0221, -0.0065, -0.0004 )
ionic ( -0.0131, -0.0402, 0.0029 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.6614, -2.4964, 0.2370 ) au
|mu| = 2.5934 au, 6.5913 Debye
Translation force removed: ( 0.00003 0.00000 0.00001)
============= Ion Gradients =================
Ion Forces:
1 C ( -0.000014 0.000249 -0.000242 )
2 C ( 0.000408 -0.000189 -0.000019 )
3 C ( 0.000090 0.000034 -0.000398 )
4 C ( -0.000056 -0.000206 0.000149 )
5 C ( 0.000053 0.000129 0.000075 )
6 C ( 0.000040 -0.000021 -0.000050 )
7 N ( 0.000160 0.000246 -0.000190 )
8 O ( -0.000399 0.000064 0.000231 )
9 O ( 0.000217 -0.000427 0.000021 )
10 N ( -0.000487 -0.000068 0.000078 )
11 O ( -0.000001 -0.000249 -0.000174 )
12 O ( 0.000179 0.000449 0.000556 )
13 O ( -0.000116 0.000042 -0.000251 )
14 C ( 0.000039 -0.000048 0.000135 )
15 H ( 0.000093 -0.000139 -0.000035 )
16 H ( -0.000162 -0.000058 -0.000004 )
17 H ( -0.000031 0.000151 0.000003 )
18 H ( 0.000166 0.000071 -0.000098 )
19 H ( -0.000121 0.000009 -0.000156 )
20 H ( -0.000052 0.000002 0.000114 )
C.O.M. ( 0.000000 -0.000000 -0.000000 )
===============================================
|F| = 0.152284E-02
|F|/nion = 0.761419E-04
max|Fatom|= 0.736338E-03 ( 0.038eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C7H6N2O5-90424.movecs
== Timing ==
cputime in seconds
prologue : 0.210738E+02
main loop : 0.128240E+03
epilogue : 0.851181E+01
total : 0.157826E+03
cputime/step: 0.986463E+00 ( 130 evalulations, 53 linesearches)
Time spent doing total step percent
total time : 0.157857E+03 0.121429E+01 100.0 %
i/o time : 0.982299E+01 0.755614E-01 6.2 %
FFTs : 0.273283E+02 0.210218E+00 17.3 %
dot products : 0.781711E+01 0.601316E-01 5.0 %
geodesic : 0.129312E+02 0.994706E-01 8.2 %
ffm_dgemm : 0.252762E+01 0.194432E-01 1.6 %
fmf_dgemm : 0.108837E+02 0.837207E-01 6.9 %
mmm_dgemm : 0.167708E+00 0.129006E-02 0.1 %
m_diagonalize : 0.736208E-01 0.566314E-03 0.0 %
exchange correlation : 0.125697E+02 0.966897E-01 8.0 %
local pseudopotentials : 0.102698E+01 0.789987E-02 0.7 %
non-local pseudopotentials : 0.176582E+02 0.135832E+00 11.2 %
structure factors : 0.309281E+00 0.237908E-02 0.2 %
phase factors : 0.185012E-03 0.142317E-05 0.0 %
masking and packing : 0.989393E+01 0.761072E-01 6.3 %
queue fft : 0.505059E+02 0.388507E+00 32.0 %
queue fft (serial) : 0.241484E+02 0.185757E+00 15.3 %
queue fft (message passing): 0.253561E+02 0.195047E+00 16.1 %
non-local psp FFM : 0.537955E+01 0.413811E-01 3.4 %
non-local psp FMF : 0.115859E+02 0.891226E-01 7.3 %
non-local psp FFM A : 0.213496E+00 0.164228E-02 0.1 %
non-local psp FFM B : 0.433832E+01 0.333717E-01 2.7 %
>>> JOB COMPLETED AT Mon Nov 5 09:04:33 2018 <<<
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 7 -143.03383892 1.7D-06 0.00067 0.00014 0.00434 0.01978 1764.6
ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.40732 0.00028
2 Stretch 1 6 1.39589 0.00006
3 Stretch 1 13 1.33344 0.00005
4 Stretch 2 3 1.37325 0.00010
5 Stretch 2 10 1.46959 -0.00033
6 Stretch 3 4 1.37951 0.00017
7 Stretch 3 15 1.07164 0.00016
8 Stretch 4 5 1.38200 0.00026
9 Stretch 4 7 1.46549 0.00012
10 Stretch 5 6 1.37679 0.00021
11 Stretch 5 16 1.07167 0.00016
12 Stretch 6 17 1.07088 0.00015
13 Stretch 7 8 1.23012 0.00043
14 Stretch 7 9 1.22888 0.00047
15 Stretch 10 11 1.22777 0.00029
16 Stretch 10 12 1.22533 0.00067
17 Stretch 13 14 1.42698 -0.00003
18 Stretch 14 18 1.07706 0.00019
19 Stretch 14 19 1.08364 0.00017
20 Stretch 14 20 1.08323 0.00013
21 Bend 1 2 3 121.58625 0.00007
22 Bend 1 2 10 121.05681 -0.00004
23 Bend 1 6 5 120.85565 -0.00001
24 Bend 1 6 17 119.86690 -0.00002
25 Bend 1 13 14 118.75029 0.00017
26 Bend 2 1 6 117.74773 -0.00001
27 Bend 2 1 13 118.00479 -0.00005
28 Bend 2 3 4 118.92827 -0.00002
29 Bend 2 3 15 120.34489 0.00000
30 Bend 2 10 11 116.90906 -0.00002
31 Bend 2 10 12 117.18862 -0.00012
32 Bend 3 2 10 117.34992 -0.00003
33 Bend 3 4 5 121.10393 -0.00005
34 Bend 3 4 7 119.37237 0.00004
35 Bend 4 3 15 120.72201 0.00002
36 Bend 4 5 6 119.73124 0.00002
37 Bend 4 5 16 119.16097 -0.00004
38 Bend 4 7 8 117.28809 -0.00001
39 Bend 4 7 9 117.61799 0.00002
40 Bend 5 4 7 119.52367 0.00001
41 Bend 5 6 17 119.27744 0.00003
42 Bend 6 1 13 124.22022 0.00007
43 Bend 6 5 16 121.10646 0.00002
44 Bend 8 7 9 125.09379 -0.00001
45 Bend 11 10 12 125.87787 0.00013
46 Bend 13 14 18 105.21583 -0.00005
47 Bend 13 14 19 111.09562 0.00002
48 Bend 13 14 20 110.89737 -0.00003
49 Bend 18 14 19 109.72093 0.00001
50 Bend 18 14 20 109.69104 0.00003
51 Bend 19 14 20 110.10761 0.00002
52 Torsion 1 2 3 4 2.57367 0.00014
53 Torsion 1 2 3 15 -178.22031 0.00001
54 Torsion 1 2 10 11 140.43493 0.00005
55 Torsion 1 2 10 12 -41.25681 -0.00006
56 Torsion 1 6 5 4 1.16946 0.00006
57 Torsion 1 6 5 16 -179.25289 0.00004
58 Torsion 1 13 14 18 -179.88413 -0.00003
59 Torsion 1 13 14 19 61.44701 -0.00002
60 Torsion 1 13 14 20 -61.35374 -0.00003
61 Torsion 2 1 6 5 -0.28350 0.00000
62 Torsion 2 1 6 17 179.74296 0.00005
63 Torsion 2 1 13 14 -179.38596 -0.00013
64 Torsion 2 3 4 5 -1.65264 -0.00008
65 Torsion 2 3 4 7 178.27762 -0.00011
66 Torsion 3 2 1 6 -1.61714 -0.00010
67 Torsion 3 2 1 13 176.56468 -0.00006
68 Torsion 3 2 10 11 -40.51413 -0.00003
69 Torsion 3 2 10 12 137.79413 -0.00014
70 Torsion 3 4 5 6 -0.19698 -0.00002
71 Torsion 3 4 5 16 -179.78287 -0.00000
72 Torsion 3 4 7 8 -179.83280 0.00014
73 Torsion 3 4 7 9 0.04185 0.00002
74 Torsion 4 3 2 10 -176.47191 0.00022
75 Torsion 4 5 6 17 -178.85685 0.00001
76 Torsion 5 4 3 15 179.14443 0.00005
77 Torsion 5 4 7 8 0.09858 0.00010
78 Torsion 5 4 7 9 179.97323 -0.00002
79 Torsion 5 6 1 13 -178.34208 -0.00004
80 Torsion 6 1 2 10 177.39328 -0.00019
81 Torsion 6 1 13 14 -1.33199 -0.00008
82 Torsion 6 5 4 7 179.87286 0.00002
83 Torsion 7 4 3 15 -0.92531 0.00001
84 Torsion 7 4 5 16 0.28697 0.00004
85 Torsion 10 2 1 13 -4.42490 -0.00014
86 Torsion 10 2 3 15 2.73411 0.00009
87 Torsion 13 1 6 17 1.68438 -0.00000
88 Torsion 16 5 6 17 0.72080 -0.00000
Restricting overall step due to uphill motion. alpha= 0.50
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
****************************************************
* *
* 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 Nov 5 09:04:33 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C7H6N2O5-90424.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: 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
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 7 N : 2 O : 5 H : 6
number of electrons: spin up= 37 ( 37 per task) down= 37 ( 37 per task) (Fourier space)
number of orbitals : spin up= 37 ( 37 per task) down= 37 ( 37 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -11.991 -26.734 2.940 >
a2=< -24.285 10.932 0.359 >
a3=< 0.937 1.506 17.518 >
reciprocal: b1=< -0.087 -0.194 0.021 >
b2=< -0.215 0.097 0.003 >
b3=< 0.019 0.031 0.355 >
lattice: a= 29.448 b= 26.635 c= 17.608
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 13810.4
density cutoff=100.000 fft=140x126x 80( 329851 waves 10307 per task)
wavefnc cutoff= 50.000 fft=140x126x 80( 116575 waves 3642 per task)
technical parameters:
time step= 5.80 fictitious 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 Nov 5 09:04:54 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1430338262E+03 -0.55894E-05 0.35742E-03
20 -0.1430338405E+03 -0.28055E-06 0.49688E-06
30 -0.1430338412E+03 -0.82295E-07 0.29588E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Mon Nov 5 09:05:50 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 37.00000 down= 37.00000 (real space)
total energy : -0.1430338412E+03 ( -0.71517E+01/ion)
total orbital energy: -0.4040780115E+02 ( -0.10921E+01/electron)
hartree energy : 0.5751513262E+03 ( 0.15545E+02/electron)
exc-corr energy : -0.3684031398E+02 ( -0.99568E+00/electron)
ion-ion energy : 0.4615146317E+03 ( 0.23076E+02/ion)
kinetic (planewave) : 0.1006878918E+03 ( 0.27213E+01/electron)
V_local (planewave) : -0.1238357028E+04 ( -0.33469E+02/electron)
V_nl (planewave) : -0.5190348729E+01 ( -0.14028E+00/electron)
V_Coul (planewave) : 0.1150302652E+04 ( 0.31089E+02/electron)
V_xc. (planewave) : -0.4785096841E+02 ( -0.12933E+01/electron)
Virial Coefficient : -0.1401317382E+01
orbital energies:
-0.2495999E+00 ( -6.792eV)
-0.2571643E+00 ( -6.998eV)
-0.2601951E+00 ( -7.080eV)
-0.2737776E+00 ( -7.450eV)
-0.2799725E+00 ( -7.619eV)
-0.2891723E+00 ( -7.869eV)
-0.2949039E+00 ( -8.025eV)
-0.2977118E+00 ( -8.101eV)
-0.3389138E+00 ( -9.222eV)
-0.3392730E+00 ( -9.232eV)
-0.3790773E+00 ( -10.315eV)
-0.3933124E+00 ( -10.703eV)
-0.4159597E+00 ( -11.319eV)
-0.4198228E+00 ( -11.424eV)
-0.4438266E+00 ( -12.077eV)
-0.4607647E+00 ( -12.538eV)
-0.4662173E+00 ( -12.687eV)
-0.4705077E+00 ( -12.803eV)
-0.4867611E+00 ( -13.246eV)
-0.4939115E+00 ( -13.440eV)
-0.4985198E+00 ( -13.566eV)
-0.5112140E+00 ( -13.911eV)
-0.5134945E+00 ( -13.973eV)
-0.5350358E+00 ( -14.559eV)
-0.5481090E+00 ( -14.915eV)
-0.5937300E+00 ( -16.156eV)
-0.6393127E+00 ( -17.397eV)
-0.6687633E+00 ( -18.198eV)
-0.7059901E+00 ( -19.211eV)
-0.7495283E+00 ( -20.396eV)
-0.7770413E+00 ( -21.145eV)
-0.8478722E+00 ( -23.072eV)
-0.9816986E+00 ( -26.714eV)
-0.9879782E+00 ( -26.884eV)
-0.1038169E+01 ( -28.250eV)
-0.1145117E+01 ( -31.160eV)
-0.1151482E+01 ( -31.334eV)
Total PSPW energy : -0.1430338412E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0223, -0.0065, -0.0000 )
spin down ( -0.0223, -0.0065, -0.0000 )
total ( -0.0223, -0.0065, -0.0000 )
ionic ( -0.0133, -0.0402, 0.0032 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.6616, -2.4963, 0.2350 ) au
|mu| = 2.5932 au, 6.5908 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C7H6N2O5-90424.movecs
== Timing ==
cputime in seconds
prologue : 0.210512E+02
main loop : 0.562284E+02
epilogue : 0.977123E+01
total : 0.870509E+02
cputime/step: 0.986464E+00 ( 57 evalulations, 25 linesearches)
Time spent doing total step percent
total time : 0.870836E+02 0.152778E+01 100.0 %
i/o time : 0.110810E+02 0.194404E+00 12.7 %
FFTs : 0.118684E+02 0.208217E+00 13.6 %
dot products : 0.337764E+01 0.592569E-01 3.9 %
geodesic : 0.609047E+01 0.106850E+00 7.0 %
ffm_dgemm : 0.106400E+01 0.186666E-01 1.2 %
fmf_dgemm : 0.506348E+01 0.888330E-01 5.8 %
mmm_dgemm : 0.677078E-01 0.118786E-02 0.1 %
m_diagonalize : 0.361361E-01 0.633967E-03 0.0 %
exchange correlation : 0.542086E+01 0.951028E-01 6.2 %
local pseudopotentials : 0.428241E+00 0.751300E-02 0.5 %
non-local pseudopotentials : 0.761940E+01 0.133674E+00 8.7 %
structure factors : 0.135639E+00 0.237963E-02 0.2 %
phase factors : 0.149964E-03 0.263095E-05 0.0 %
masking and packing : 0.480647E+01 0.843241E-01 5.5 %
queue fft : 0.219621E+02 0.385301E+00 25.2 %
queue fft (serial) : 0.109733E+02 0.192515E+00 12.6 %
queue fft (message passing): 0.105225E+02 0.184605E+00 12.1 %
non-local psp FFM : 0.233794E+01 0.410165E-01 2.7 %
non-local psp FMF : 0.507964E+01 0.891165E-01 5.8 %
non-local psp FFM A : 0.935390E-01 0.164104E-02 0.1 %
non-local psp FFM B : 0.189589E+01 0.332613E-01 2.2 %
>>> JOB COMPLETED AT Mon Nov 5 09:06:00 2018 <<<
Line search:
step= 0.50 grad=-1.3D-05 hess= 1.7D-05 energy= -143.033841 mode=downhill
new step= 0.39 predicted energy= -143.033841
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 8
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.28720441 -1.34090330 0.14256360
2 C 6.0000 -0.86641846 -0.06090701 0.06257795
3 C 6.0000 -0.09705711 1.07062468 -0.05366574
4 C 6.0000 1.27306614 0.93949277 -0.14549712
5 C 6.0000 1.87686648 -0.30226045 -0.08875244
6 C 6.0000 1.10369115 -1.43086139 0.06580422
7 N 7.0000 2.10048756 2.13824331 -0.30695690
8 O 8.0000 3.31732989 1.97711607 -0.38654991
9 O 8.0000 1.52702063 3.22397710 -0.35417666
10 N 7.0000 -2.32573825 0.11358969 0.08028358
11 O 8.0000 -2.76379987 1.06530465 0.72033385
12 O 8.0000 -2.99294863 -0.68283156 -0.56906856
13 O 8.0000 -1.09717468 -2.38449714 0.32394094
14 C 6.0000 -0.52502829 -3.68807888 0.42196468
15 H 1.0000 -0.55769061 2.03765973 -0.08451696
16 H 1.0000 2.94412187 -0.36787775 -0.15962993
17 H 1.0000 1.58044665 -2.38774327 0.12725829
18 H 1.0000 -1.36017941 -4.35365582 0.56150064
19 H 1.0000 0.14387817 -3.75753694 1.27161525
20 H 1.0000 0.00103955 -3.94865421 -0.48835433
Atomic Mass
-----------
C 12.000000
N 14.003070
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 888.1125321753
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0646794045 -0.5665132628 -0.1002164036
****************************************************
* *
* 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 Nov 5 09:06:00 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C7H6N2O5-90424.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: 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
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 7 N : 2 O : 5 H : 6
number of electrons: spin up= 37 ( 37 per task) down= 37 ( 37 per task) (Fourier space)
number of orbitals : spin up= 37 ( 37 per task) down= 37 ( 37 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -11.991 -26.734 2.940 >
a2=< -24.285 10.932 0.359 >
a3=< 0.937 1.506 17.518 >
reciprocal: b1=< -0.087 -0.194 0.021 >
b2=< -0.215 0.097 0.003 >
b3=< 0.019 0.031 0.355 >
lattice: a= 29.448 b= 26.635 c= 17.608
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 13810.4
density cutoff=100.000 fft=140x126x 80( 329851 waves 10307 per task)
wavefnc cutoff= 50.000 fft=140x126x 80( 116575 waves 3642 per task)
technical parameters:
time step= 5.80 fictitious 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 Nov 5 09:06:21 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1430338404E+03 -0.30615E-06 0.18615E-04
20 -0.1430338409E+03 -0.82492E-07 0.12140E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Mon Nov 5 09:06:54 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 37.00000 down= 37.00000 (real space)
total energy : -0.1430338409E+03 ( -0.71517E+01/ion)
total orbital energy: -0.4040759607E+02 ( -0.10921E+01/electron)
hartree energy : 0.5751491086E+03 ( 0.15545E+02/electron)
exc-corr energy : -0.3684018425E+02 ( -0.99568E+00/electron)
ion-ion energy : 0.4615122507E+03 ( 0.23076E+02/ion)
kinetic (planewave) : 0.1006873472E+03 ( 0.27213E+01/electron)
V_local (planewave) : -0.1238352128E+04 ( -0.33469E+02/electron)
V_nl (planewave) : -0.5190235487E+01 ( -0.14028E+00/electron)
V_Coul (planewave) : 0.1150298217E+04 ( 0.31089E+02/electron)
V_xc. (planewave) : -0.4785079730E+02 ( -0.12933E+01/electron)
Virial Coefficient : -0.1401317516E+01
orbital energies:
-0.2495973E+00 ( -6.792eV)
-0.2571650E+00 ( -6.998eV)
-0.2601991E+00 ( -7.080eV)
-0.2737785E+00 ( -7.450eV)
-0.2799724E+00 ( -7.618eV)
-0.2891725E+00 ( -7.869eV)
-0.2949058E+00 ( -8.025eV)
-0.2977113E+00 ( -8.101eV)
-0.3389007E+00 ( -9.222eV)
-0.3392750E+00 ( -9.232eV)
-0.3790721E+00 ( -10.315eV)
-0.3933083E+00 ( -10.703eV)
-0.4159633E+00 ( -11.319eV)
-0.4198193E+00 ( -11.424eV)
-0.4438254E+00 ( -12.077eV)
-0.4607615E+00 ( -12.538eV)
-0.4662132E+00 ( -12.686eV)
-0.4705085E+00 ( -12.803eV)
-0.4867542E+00 ( -13.245eV)
-0.4939078E+00 ( -13.440eV)
-0.4985131E+00 ( -13.565eV)
-0.5112151E+00 ( -13.911eV)
-0.5134930E+00 ( -13.973eV)
-0.5350333E+00 ( -14.559eV)
-0.5481094E+00 ( -14.915eV)
-0.5937263E+00 ( -16.156eV)
-0.6393102E+00 ( -17.397eV)
-0.6687683E+00 ( -18.198eV)
-0.7059904E+00 ( -19.211eV)
-0.7495305E+00 ( -20.396eV)
-0.7770435E+00 ( -21.145eV)
-0.8478682E+00 ( -23.072eV)
-0.9816854E+00 ( -26.713eV)
-0.9879718E+00 ( -26.884eV)
-0.1038163E+01 ( -28.250eV)
-0.1145099E+01 ( -31.160eV)
-0.1151466E+01 ( -31.333eV)
Total PSPW energy : -0.1430338409E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0222, -0.0065, -0.0001 )
spin down ( -0.0222, -0.0065, -0.0001 )
total ( -0.0222, -0.0065, -0.0001 )
ionic ( -0.0133, -0.0402, 0.0031 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.6616, -2.4961, 0.2353 ) au
|mu| = 2.5930 au, 6.5904 Debye
Translation force removed: ( 0.00003 0.00001 -0.00001)
============= Ion Gradients =================
Ion Forces:
1 C ( -0.000015 0.000212 -0.000147 )
2 C ( 0.000320 -0.000147 0.000021 )
3 C ( 0.000066 0.000007 -0.000318 )
4 C ( -0.000036 -0.000170 0.000153 )
5 C ( 0.000058 0.000095 0.000129 )
6 C ( 0.000028 -0.000018 0.000020 )
7 N ( 0.000110 0.000197 -0.000142 )
8 O ( -0.000342 0.000059 0.000015 )
9 O ( 0.000145 -0.000319 0.000026 )
10 N ( -0.000392 -0.000053 0.000063 )
11 O ( 0.000057 -0.000180 -0.000165 )
12 O ( 0.000182 0.000383 0.000320 )
13 O ( -0.000114 -0.000004 -0.000139 )
14 C ( 0.000015 -0.000067 0.000156 )
15 H ( 0.000083 -0.000119 -0.000011 )
16 H ( -0.000124 -0.000053 0.000021 )
17 H ( -0.000032 0.000119 0.000032 )
18 H ( 0.000151 0.000055 -0.000066 )
19 H ( -0.000110 0.000024 -0.000096 )
20 H ( -0.000037 -0.000016 0.000130 )
C.O.M. ( -0.000000 0.000000 0.000000 )
===============================================
|F| = 0.117874E-02
|F|/nion = 0.589368E-04
max|Fatom|= 0.530696E-03 ( 0.027eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C7H6N2O5-90424.movecs
== Timing ==
cputime in seconds
prologue : 0.210698E+02
main loop : 0.335850E+02
epilogue : 0.927691E+01
total : 0.639317E+02
cputime/step: 0.101773E+01 ( 33 evalulations, 14 linesearches)
Time spent doing total step percent
total time : 0.639644E+02 0.193831E+01 100.0 %
i/o time : 0.106016E+02 0.321260E+00 16.6 %
FFTs : 0.689935E+01 0.209071E+00 10.8 %
dot products : 0.218616E+01 0.662472E-01 3.4 %
geodesic : 0.340585E+01 0.103208E+00 5.3 %
ffm_dgemm : 0.592614E+00 0.179580E-01 0.9 %
fmf_dgemm : 0.284629E+01 0.862514E-01 4.4 %
mmm_dgemm : 0.377088E-01 0.114269E-02 0.1 %
m_diagonalize : 0.208242E-01 0.631036E-03 0.0 %
exchange correlation : 0.314702E+01 0.953642E-01 4.9 %
local pseudopotentials : 0.101361E+01 0.307154E-01 1.6 %
non-local pseudopotentials : 0.464038E+01 0.140618E+00 7.3 %
structure factors : 0.855971E-01 0.259385E-02 0.1 %
phase factors : 0.149965E-03 0.454440E-05 0.0 %
masking and packing : 0.283790E+01 0.859971E-01 4.4 %
queue fft : 0.127160E+02 0.385334E+00 19.9 %
queue fft (serial) : 0.637445E+01 0.193165E+00 10.0 %
queue fft (message passing): 0.607038E+01 0.183951E+00 9.5 %
non-local psp FFM : 0.134637E+01 0.407990E-01 2.1 %
non-local psp FMF : 0.294656E+01 0.892897E-01 4.6 %
non-local psp FFM A : 0.542188E-01 0.164299E-02 0.1 %
non-local psp FFM B : 0.109875E+01 0.332953E-01 1.7 %
>>> JOB COMPLETED AT Mon Nov 5 09:07:04 2018 <<<
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 8 -143.03384094 -2.0D-06 0.00051 0.00011 0.00127 0.00476 1916.9
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 1.40722 0.00019
2 Stretch 1 6 1.39591 0.00004
3 Stretch 1 13 1.33343 -0.00003
4 Stretch 2 3 1.37324 0.00014
5 Stretch 2 10 1.46982 -0.00018
6 Stretch 3 4 1.37944 0.00021
7 Stretch 3 15 1.07158 0.00014
8 Stretch 4 5 1.38194 0.00017
9 Stretch 4 7 1.46550 0.00009
10 Stretch 5 6 1.37675 0.00013
11 Stretch 5 16 1.07162 0.00012
12 Stretch 6 17 1.07084 0.00012
13 Stretch 7 8 1.23004 0.00036
14 Stretch 7 9 1.22878 0.00034
15 Stretch 10 11 1.22773 0.00025
16 Stretch 10 12 1.22520 0.00051
17 Stretch 13 14 1.42698 -0.00005
18 Stretch 14 18 1.07701 0.00017
19 Stretch 14 19 1.08359 0.00015
20 Stretch 14 20 1.08320 0.00010
21 Bend 1 2 3 121.58081 0.00002
22 Bend 1 2 10 121.06172 -0.00010
23 Bend 1 6 5 120.85867 0.00000
24 Bend 1 6 17 119.87085 -0.00002
25 Bend 1 13 14 118.73452 0.00012
26 Bend 2 1 6 117.74991 0.00003
27 Bend 2 1 13 118.00778 -0.00007
28 Bend 2 3 4 118.93206 -0.00006
29 Bend 2 3 15 120.34461 0.00002
30 Bend 2 10 11 116.90841 0.00001
31 Bend 2 10 12 117.20177 -0.00008
32 Bend 3 2 10 117.35131 0.00008
33 Bend 3 4 5 121.10823 -0.00004
34 Bend 3 4 7 119.36426 0.00012
35 Bend 4 3 15 120.71899 0.00004
36 Bend 4 5 6 119.72511 0.00004
37 Bend 4 5 16 119.17312 -0.00005
38 Bend 4 7 8 117.29163 -0.00004
39 Bend 4 7 9 117.61262 0.00004
40 Bend 5 4 7 119.52750 -0.00008
41 Bend 5 6 17 119.27048 0.00001
42 Bend 6 1 13 124.21453 0.00004
43 Bend 6 5 16 121.10046 0.00000
44 Bend 8 7 9 125.09567 -0.00000
45 Bend 11 10 12 125.86587 0.00006
46 Bend 13 14 18 105.22057 -0.00005
47 Bend 13 14 19 111.09570 0.00002
48 Bend 13 14 20 110.90085 -0.00002
49 Bend 18 14 19 109.72350 -0.00000
50 Bend 18 14 20 109.68306 0.00004
51 Bend 19 14 20 110.10490 0.00002
52 Torsion 1 2 3 4 2.52790 0.00007
53 Torsion 1 2 3 15 -178.22450 0.00002
54 Torsion 1 2 10 11 140.42955 0.00001
55 Torsion 1 2 10 12 -41.24476 0.00000
56 Torsion 1 6 5 4 1.14379 0.00003
57 Torsion 1 6 5 16 -179.27681 -0.00000
58 Torsion 1 13 14 18 -179.89102 -0.00004
59 Torsion 1 13 14 19 61.43422 -0.00002
60 Torsion 1 13 14 20 -61.36557 -0.00003
61 Torsion 2 1 6 5 -0.27455 0.00003
62 Torsion 2 1 6 17 179.73445 0.00003
63 Torsion 2 1 13 14 -179.32148 -0.00007
64 Torsion 2 3 4 5 -1.62429 -0.00002
65 Torsion 2 3 4 7 178.32790 -0.00001
66 Torsion 3 2 1 6 -1.58979 -0.00008
67 Torsion 3 2 1 13 176.57467 -0.00006
68 Torsion 3 2 10 11 -40.45943 -0.00002
69 Torsion 3 2 10 12 137.86626 -0.00003
70 Torsion 3 4 5 6 -0.19010 -0.00003
71 Torsion 3 4 5 16 -179.77764 -0.00001
72 Torsion 3 4 7 8 -179.90936 0.00000
73 Torsion 3 4 7 9 -0.00780 -0.00002
74 Torsion 4 3 2 10 -176.57820 0.00010
75 Torsion 4 5 6 17 -178.86515 0.00002
76 Torsion 5 4 3 15 179.13101 0.00004
77 Torsion 5 4 7 8 0.04360 0.00000
78 Torsion 5 4 7 9 179.94515 -0.00002
79 Torsion 5 6 1 13 -178.31478 0.00001
80 Torsion 6 1 2 10 177.48334 -0.00011
81 Torsion 6 1 13 14 -1.28592 -0.00005
82 Torsion 6 5 4 7 179.85779 -0.00003
83 Torsion 7 4 3 15 -0.91680 0.00004
84 Torsion 7 4 5 16 0.27025 -0.00001
85 Torsion 10 2 1 13 -4.35220 -0.00009
86 Torsion 10 2 3 15 2.66940 0.00005
87 Torsion 13 1 6 17 1.69421 0.00001
88 Torsion 16 5 6 17 0.71425 -0.00001
Restricting overall step due to uphill motion. alpha= 0.90
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
****************************************************
* *
* 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 Nov 5 09:07:05 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C7H6N2O5-90424.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: 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
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 7 N : 2 O : 5 H : 6
number of electrons: spin up= 37 ( 37 per task) down= 37 ( 37 per task) (Fourier space)
number of orbitals : spin up= 37 ( 37 per task) down= 37 ( 37 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -11.991 -26.734 2.940 >
a2=< -24.285 10.932 0.359 >
a3=< 0.937 1.506 17.518 >
reciprocal: b1=< -0.087 -0.194 0.021 >
b2=< -0.215 0.097 0.003 >
b3=< 0.019 0.031 0.355 >
lattice: a= 29.448 b= 26.635 c= 17.608
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 13810.4
density cutoff=100.000 fft=140x126x 80( 329851 waves 10307 per task)
wavefnc cutoff= 50.000 fft=140x126x 80( 116575 waves 3642 per task)
technical parameters:
time step= 5.80 fictitious 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 Nov 5 09:07:27 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1430338143E+03 -0.11406E-04 0.64035E-03
20 -0.1430338418E+03 -0.44064E-06 0.12285E-05
30 -0.1430338429E+03 -0.89594E-07 0.22025E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Mon Nov 5 09:08:24 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 37.00000 down= 37.00000 (real space)
total energy : -0.1430338429E+03 ( -0.71517E+01/ion)
total orbital energy: -0.4041022668E+02 ( -0.10922E+01/electron)
hartree energy : 0.5751749537E+03 ( 0.15545E+02/electron)
exc-corr energy : -0.3684158557E+02 ( -0.99572E+00/electron)
ion-ion energy : 0.4615402764E+03 ( 0.23077E+02/ion)
kinetic (planewave) : 0.1006931944E+03 ( 0.27214E+01/electron)
V_local (planewave) : -0.1238409217E+04 ( -0.33471E+02/electron)
V_nl (planewave) : -0.5191464475E+01 ( -0.14031E+00/electron)
V_Coul (planewave) : 0.1150349907E+04 ( 0.31091E+02/electron)
V_xc. (planewave) : -0.4785264663E+02 ( -0.12933E+01/electron)
Virial Coefficient : -0.1401320337E+01
orbital energies:
-0.2496193E+00 ( -6.793eV)
-0.2571529E+00 ( -6.998eV)
-0.2602161E+00 ( -7.081eV)
-0.2737810E+00 ( -7.450eV)
-0.2799898E+00 ( -7.619eV)
-0.2891835E+00 ( -7.869eV)
-0.2949432E+00 ( -8.026eV)
-0.2977161E+00 ( -8.101eV)
-0.3389791E+00 ( -9.224eV)
-0.3392988E+00 ( -9.233eV)
-0.3791288E+00 ( -10.317eV)
-0.3933358E+00 ( -10.703eV)
-0.4159092E+00 ( -11.318eV)
-0.4198503E+00 ( -11.425eV)
-0.4438281E+00 ( -12.077eV)
-0.4607915E+00 ( -12.539eV)
-0.4662408E+00 ( -12.687eV)
-0.4705305E+00 ( -12.804eV)
-0.4867943E+00 ( -13.246eV)
-0.4939665E+00 ( -13.442eV)
-0.4986196E+00 ( -13.568eV)
-0.5112076E+00 ( -13.911eV)
-0.5135241E+00 ( -13.974eV)
-0.5350631E+00 ( -14.560eV)
-0.5481052E+00 ( -14.915eV)
-0.5937627E+00 ( -16.157eV)
-0.6393816E+00 ( -17.399eV)
-0.6686916E+00 ( -18.196eV)
-0.7059679E+00 ( -19.211eV)
-0.7495203E+00 ( -20.396eV)
-0.7770111E+00 ( -21.144eV)
-0.8478992E+00 ( -23.073eV)
-0.9818236E+00 ( -26.717eV)
-0.9881248E+00 ( -26.888eV)
-0.1038181E+01 ( -28.251eV)
-0.1145311E+01 ( -31.166eV)
-0.1151664E+01 ( -31.339eV)
Total PSPW energy : -0.1430338429E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0229, -0.0061, -0.0000 )
spin down ( -0.0229, -0.0061, -0.0000 )
total ( -0.0229, -0.0061, -0.0000 )
ionic ( -0.0139, -0.0399, 0.0031 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.6627, -2.4973, 0.2346 ) au
|mu| = 2.5944 au, 6.5938 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C7H6N2O5-90424.movecs
== Timing ==
cputime in seconds
prologue : 0.210584E+02
main loop : 0.583767E+02
epilogue : 0.917692E+01
total : 0.886121E+02
cputime/step: 0.989436E+00 ( 59 evalulations, 26 linesearches)
Time spent doing total step percent
total time : 0.886437E+02 0.150244E+01 100.0 %
i/o time : 0.104881E+02 0.177765E+00 11.8 %
FFTs : 0.123605E+02 0.209499E+00 13.9 %
dot products : 0.338553E+01 0.573818E-01 3.8 %
geodesic : 0.629798E+01 0.106745E+00 7.1 %
ffm_dgemm : 0.106361E+01 0.180273E-01 1.2 %
fmf_dgemm : 0.527573E+01 0.894191E-01 6.0 %
mmm_dgemm : 0.714984E-01 0.121184E-02 0.1 %
m_diagonalize : 0.374844E-01 0.635329E-03 0.0 %
exchange correlation : 0.564294E+01 0.956430E-01 6.4 %
local pseudopotentials : 0.436688E+00 0.740149E-02 0.5 %
non-local pseudopotentials : 0.786596E+01 0.133321E+00 8.9 %
structure factors : 0.134330E+00 0.227678E-02 0.2 %
phase factors : 0.154971E-03 0.262663E-05 0.0 %
masking and packing : 0.494299E+01 0.837796E-01 5.6 %
queue fft : 0.229079E+02 0.388270E+00 25.8 %
queue fft (serial) : 0.114134E+02 0.193448E+00 12.9 %
queue fft (message passing): 0.110407E+02 0.187130E+00 12.5 %
non-local psp FFM : 0.240523E+01 0.407667E-01 2.7 %
non-local psp FMF : 0.526300E+01 0.892034E-01 5.9 %
non-local psp FFM A : 0.102328E+00 0.173437E-02 0.1 %
non-local psp FFM B : 0.196774E+01 0.333515E-01 2.2 %
>>> JOB COMPLETED AT Mon Nov 5 09:08:34 2018 <<<
Line search:
step= 0.90 grad=-6.7D-06 hess= 5.0D-06 energy= -143.033843 mode=downhill
new step= 0.67 predicted energy= -143.033843
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 9
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.28790523 -1.34113261 0.14155766
2 C 6.0000 -0.86663783 -0.06110787 0.06185203
3 C 6.0000 -0.09687738 1.07005502 -0.05459940
4 C 6.0000 1.27310727 0.93871304 -0.14562469
5 C 6.0000 1.87670247 -0.30299223 -0.08810186
6 C 6.0000 1.10305709 -1.43130076 0.06575655
7 N 7.0000 2.10000656 2.13788109 -0.30706698
8 O 8.0000 3.31682910 1.97780225 -0.38598772
9 O 8.0000 1.52584778 3.22297843 -0.35477363
10 N 7.0000 -2.32610837 0.11477542 0.08105097
11 O 8.0000 -2.76229879 1.06704052 0.72141314
12 O 8.0000 -2.99485059 -0.68071115 -0.56723655
13 O 8.0000 -1.09780680 -2.38496468 0.32222469
14 C 6.0000 -0.52403924 -3.68780741 0.42169075
15 H 1.0000 -0.55711301 2.03712592 -0.08553238
16 H 1.0000 2.94385753 -0.36921876 -0.15816302
17 H 1.0000 1.57961627 -2.38814881 0.12745073
18 H 1.0000 -1.35813582 -4.35472953 0.55986730
19 H 1.0000 0.14347654 -3.75588024 1.27238196
20 H 1.0000 0.00398083 -3.94817738 -0.48748511
Atomic Mass
-----------
C 12.000000
N 14.003070
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 888.1507125944
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.1149366632 -0.5417979283 -0.1006976614
****************************************************
* *
* 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 Nov 5 09:08:34 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C7H6N2O5-90424.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: 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
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 7 N : 2 O : 5 H : 6
number of electrons: spin up= 37 ( 37 per task) down= 37 ( 37 per task) (Fourier space)
number of orbitals : spin up= 37 ( 37 per task) down= 37 ( 37 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -11.991 -26.734 2.940 >
a2=< -24.285 10.932 0.359 >
a3=< 0.937 1.506 17.518 >
reciprocal: b1=< -0.087 -0.194 0.021 >
b2=< -0.215 0.097 0.003 >
b3=< 0.019 0.031 0.355 >
lattice: a= 29.448 b= 26.635 c= 17.608
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 13810.4
density cutoff=100.000 fft=140x126x 80( 329851 waves 10307 per task)
wavefnc cutoff= 50.000 fft=140x126x 80( 116575 waves 3642 per task)
technical parameters:
time step= 5.80 fictitious 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 Nov 5 09:08:55 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1430338411E+03 -0.80758E-06 0.43608E-04
20 -0.1430338428E+03 -0.95808E-07 0.62990E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Mon Nov 5 09:09:31 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 37.00000 down= 37.00000 (real space)
total energy : -0.1430338428E+03 ( -0.71517E+01/ion)
total orbital energy: -0.4040962447E+02 ( -0.10922E+01/electron)
hartree energy : 0.5751681091E+03 ( 0.15545E+02/electron)
exc-corr energy : -0.3684121311E+02 ( -0.99571E+00/electron)
ion-ion energy : 0.4615329489E+03 ( 0.23077E+02/ion)
kinetic (planewave) : 0.1006916746E+03 ( 0.27214E+01/electron)
V_local (planewave) : -0.1238394189E+04 ( -0.33470E+02/electron)
V_nl (planewave) : -0.5191173728E+01 ( -0.14030E+00/electron)
V_Coul (planewave) : 0.1150336218E+04 ( 0.31090E+02/electron)
V_xc. (planewave) : -0.4785215494E+02 ( -0.12933E+01/electron)
Virial Coefficient : -0.1401320413E+01
orbital energies:
-0.2496132E+00 ( -6.792eV)
-0.2571628E+00 ( -6.998eV)
-0.2602126E+00 ( -7.081eV)
-0.2737874E+00 ( -7.450eV)
-0.2799900E+00 ( -7.619eV)
-0.2891876E+00 ( -7.869eV)
-0.2949388E+00 ( -8.026eV)
-0.2977210E+00 ( -8.101eV)
-0.3389534E+00 ( -9.223eV)
-0.3392822E+00 ( -9.232eV)
-0.3791140E+00 ( -10.316eV)
-0.3933257E+00 ( -10.703eV)
-0.4159185E+00 ( -11.318eV)
-0.4198384E+00 ( -11.424eV)
-0.4438312E+00 ( -12.077eV)
-0.4607860E+00 ( -12.539eV)
-0.4662219E+00 ( -12.687eV)
-0.4705295E+00 ( -12.804eV)
-0.4867894E+00 ( -13.246eV)
-0.4939541E+00 ( -13.441eV)
-0.4985983E+00 ( -13.568eV)
-0.5112117E+00 ( -13.911eV)
-0.5135188E+00 ( -13.974eV)
-0.5350530E+00 ( -14.560eV)
-0.5481079E+00 ( -14.915eV)
-0.5937528E+00 ( -16.157eV)
-0.6393602E+00 ( -17.398eV)
-0.6687181E+00 ( -18.197eV)
-0.7059666E+00 ( -19.210eV)
-0.7495240E+00 ( -20.396eV)
-0.7770219E+00 ( -21.144eV)
-0.8478939E+00 ( -23.073eV)
-0.9817948E+00 ( -26.716eV)
-0.9880910E+00 ( -26.888eV)
-0.1038161E+01 ( -28.250eV)
-0.1145262E+01 ( -31.164eV)
-0.1151618E+01 ( -31.337eV)
Total PSPW energy : -0.1430338428E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0227, -0.0062, -0.0000 )
spin down ( -0.0227, -0.0062, -0.0000 )
total ( -0.0227, -0.0062, -0.0000 )
ionic ( -0.0138, -0.0400, 0.0031 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.6625, -2.4960, 0.2346 ) au
|mu| = 2.5931 au, 6.5906 Debye
Translation force removed: ( 0.00002 -0.00001 -0.00003)
============= Ion Gradients =================
Ion Forces:
1 C ( 0.000009 0.000165 -0.000112 )
2 C ( 0.000182 -0.000033 0.000024 )
3 C ( 0.000048 -0.000031 -0.000267 )
4 C ( 0.000028 -0.000069 0.000108 )
5 C ( 0.000057 0.000091 0.000099 )
6 C ( 0.000021 0.000031 0.000015 )
7 N ( 0.000052 0.000082 -0.000099 )
8 O ( -0.000102 -0.000053 -0.000013 )
9 O ( 0.000034 -0.000064 0.000070 )
10 N ( -0.000119 0.000091 0.000140 )
11 O ( 0.000016 -0.000136 -0.000111 )
12 O ( -0.000013 0.000098 0.000083 )
13 O ( -0.000113 -0.000080 -0.000074 )
14 C ( -0.000028 -0.000059 0.000119 )
15 H ( 0.000064 -0.000046 0.000004 )
16 H ( -0.000031 -0.000012 0.000031 )
17 H ( -0.000010 0.000090 0.000053 )
18 H ( 0.000053 0.000036 -0.000023 )
19 H ( -0.000080 0.000028 -0.000006 )
20 H ( -0.000005 0.000025 0.000095 )
C.O.M. ( 0.000000 0.000000 -0.000000 )
===============================================
|F| = 0.637109E-03
|F|/nion = 0.318555E-04
max|Fatom|= 0.273059E-03 ( 0.014eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C7H6N2O5-90424.movecs
== Timing ==
cputime in seconds
prologue : 0.210590E+02
main loop : 0.375455E+02
epilogue : 0.923283E+01
total : 0.678373E+02
cputime/step: 0.101474E+01 ( 37 evalulations, 16 linesearches)
Time spent doing total step percent
total time : 0.678687E+02 0.183429E+01 100.0 %
i/o time : 0.105500E+02 0.285136E+00 15.5 %
FFTs : 0.778118E+01 0.210302E+00 11.5 %
dot products : 0.235551E+01 0.636624E-01 3.5 %
geodesic : 0.386788E+01 0.104537E+00 5.7 %
ffm_dgemm : 0.651134E+00 0.175982E-01 1.0 %
fmf_dgemm : 0.325288E+01 0.879157E-01 4.8 %
mmm_dgemm : 0.434537E-01 0.117442E-02 0.1 %
m_diagonalize : 0.236864E-01 0.640173E-03 0.0 %
exchange correlation : 0.354518E+01 0.958157E-01 5.2 %
local pseudopotentials : 0.102971E+01 0.278301E-01 1.5 %
non-local pseudopotentials : 0.516826E+01 0.139683E+00 7.6 %
structure factors : 0.913384E-01 0.246860E-02 0.1 %
phase factors : 0.156164E-03 0.422065E-05 0.0 %
masking and packing : 0.306922E+01 0.829518E-01 4.5 %
queue fft : 0.142738E+02 0.385778E+00 21.0 %
queue fft (serial) : 0.714220E+01 0.193032E+00 10.5 %
queue fft (message passing): 0.684639E+01 0.185038E+00 10.1 %
non-local psp FFM : 0.151299E+01 0.408917E-01 2.2 %
non-local psp FMF : 0.330086E+01 0.892125E-01 4.9 %
non-local psp FFM A : 0.646715E-01 0.174788E-02 0.1 %
non-local psp FFM B : 0.123525E+01 0.333852E-01 1.8 %
>>> JOB COMPLETED AT Mon Nov 5 09:09:42 2018 <<<
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 9 -143.03384285 -1.9D-06 0.00017 0.00005 0.00192 0.00555 2074.7
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 1.40704 0.00013
2 Stretch 1 6 1.39594 -0.00003
3 Stretch 1 13 1.33348 -0.00016
4 Stretch 2 3 1.37318 0.00002
5 Stretch 2 10 1.47016 -0.00013
6 Stretch 3 4 1.37927 0.00007
7 Stretch 3 15 1.07145 0.00007
8 Stretch 4 5 1.38184 0.00012
9 Stretch 4 7 1.46555 0.00005
10 Stretch 5 6 1.37669 0.00003
11 Stretch 5 16 1.07150 0.00004
12 Stretch 6 17 1.07073 0.00008
13 Stretch 7 8 1.22984 0.00011
14 Stretch 7 9 1.22856 0.00007
15 Stretch 10 11 1.22765 0.00017
16 Stretch 10 12 1.22486 0.00009
17 Stretch 13 14 1.42706 -0.00002
18 Stretch 14 18 1.07684 0.00007
19 Stretch 14 19 1.08346 0.00007
20 Stretch 14 20 1.08314 0.00006
21 Bend 1 2 3 121.57611 0.00001
22 Bend 1 2 10 121.09247 0.00001
23 Bend 1 6 5 120.86953 -0.00001
24 Bend 1 6 17 119.87327 -0.00001
25 Bend 1 13 14 118.67872 -0.00001
26 Bend 2 1 6 117.74471 0.00004
27 Bend 2 1 13 118.03347 0.00001
28 Bend 2 3 4 118.94352 -0.00004
29 Bend 2 3 15 120.34238 0.00001
30 Bend 2 10 11 116.89343 -0.00001
31 Bend 2 10 12 117.21916 -0.00005
32 Bend 3 2 10 117.32587 -0.00002
33 Bend 3 4 5 121.11028 -0.00002
34 Bend 3 4 7 119.32602 0.00002
35 Bend 4 3 15 120.71024 0.00003
36 Bend 4 5 6 119.71274 0.00002
37 Bend 4 5 16 119.19956 -0.00002
38 Bend 4 7 8 117.31085 0.00004
39 Bend 4 7 9 117.59895 -0.00000
40 Bend 5 4 7 119.56368 0.00000
41 Bend 5 6 17 119.25719 0.00002
42 Bend 6 1 13 124.19338 -0.00004
43 Bend 6 5 16 121.08654 -0.00001
44 Bend 8 7 9 125.09013 -0.00003
45 Bend 11 10 12 125.86334 0.00006
46 Bend 13 14 18 105.24439 -0.00002
47 Bend 13 14 19 111.08761 0.00001
48 Bend 13 14 20 110.91334 -0.00000
49 Bend 18 14 19 109.72777 -0.00000
50 Bend 18 14 20 109.65930 0.00001
51 Bend 19 14 20 110.09703 0.00000
52 Torsion 1 2 3 4 2.46629 0.00004
53 Torsion 1 2 3 15 -178.24284 0.00000
54 Torsion 1 2 10 11 140.42366 0.00002
55 Torsion 1 2 10 12 -41.25535 -0.00000
56 Torsion 1 6 5 4 1.11817 0.00001
57 Torsion 1 6 5 16 -179.27859 0.00000
58 Torsion 1 13 14 18 -179.86680 -0.00004
59 Torsion 1 13 14 19 61.44355 -0.00003
60 Torsion 1 13 14 20 -61.34925 -0.00004
61 Torsion 2 1 6 5 -0.29835 0.00002
62 Torsion 2 1 6 17 179.70782 0.00002
63 Torsion 2 1 13 14 -179.23098 -0.00008
64 Torsion 2 3 4 5 -1.61441 -0.00001
65 Torsion 2 3 4 7 178.33782 -0.00002
66 Torsion 3 2 1 6 -1.52133 -0.00005
67 Torsion 3 2 1 13 176.62112 -0.00003
68 Torsion 3 2 10 11 -40.42040 0.00000
69 Torsion 3 2 10 12 137.90059 -0.00003
70 Torsion 3 4 5 6 -0.15674 -0.00001
71 Torsion 3 4 5 16 -179.76749 -0.00001
72 Torsion 3 4 7 8 -179.91198 -0.00002
73 Torsion 3 4 7 9 -0.00243 -0.00004
74 Torsion 4 3 2 10 -176.68531 0.00007
75 Torsion 4 5 6 17 -178.88796 0.00000
76 Torsion 5 4 3 15 179.09741 0.00003
77 Torsion 5 4 7 8 0.04099 -0.00002
78 Torsion 5 4 7 9 179.95054 -0.00005
79 Torsion 5 6 1 13 -178.31605 0.00000
80 Torsion 6 1 2 10 177.59848 -0.00007
81 Torsion 6 1 13 14 -1.21857 -0.00006
82 Torsion 6 5 4 7 179.89115 -0.00001
83 Torsion 7 4 3 15 -0.95037 0.00002
84 Torsion 7 4 5 16 0.28039 -0.00000
85 Torsion 10 2 1 13 -4.25906 -0.00006
86 Torsion 10 2 3 15 2.60557 0.00003
87 Torsion 13 1 6 17 1.69012 0.00001
88 Torsion 16 5 6 17 0.71528 -0.00000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
****************************************************
* *
* 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 Nov 5 09:09:43 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C7H6N2O5-90424.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: 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
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 7 N : 2 O : 5 H : 6
number of electrons: spin up= 37 ( 37 per task) down= 37 ( 37 per task) (Fourier space)
number of orbitals : spin up= 37 ( 37 per task) down= 37 ( 37 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -11.991 -26.734 2.940 >
a2=< -24.285 10.932 0.359 >
a3=< 0.937 1.506 17.518 >
reciprocal: b1=< -0.087 -0.194 0.021 >
b2=< -0.215 0.097 0.003 >
b3=< 0.019 0.031 0.355 >
lattice: a= 29.448 b= 26.635 c= 17.608
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 13810.4
density cutoff=100.000 fft=140x126x 80( 329851 waves 10307 per task)
wavefnc cutoff= 50.000 fft=140x126x 80( 116575 waves 3642 per task)
technical parameters:
time step= 5.80 fictitious 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 Nov 5 09:10:04 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1430338101E+03 -0.12757E-04 0.75551E-03
20 -0.1430338415E+03 -0.53432E-06 0.12190E-05
30 -0.1430338430E+03 -0.89879E-07 0.30861E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Mon Nov 5 09:11:04 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 37.00000 down= 37.00000 (real space)
total energy : -0.1430338430E+03 ( -0.71517E+01/ion)
total orbital energy: -0.4040993712E+02 ( -0.10922E+01/electron)
hartree energy : 0.5751580908E+03 ( 0.15545E+02/electron)
exc-corr energy : -0.3684149399E+02 ( -0.99572E+00/electron)
ion-ion energy : 0.4615231593E+03 ( 0.23076E+02/ion)
kinetic (planewave) : 0.1006926143E+03 ( 0.27214E+01/electron)
V_local (planewave) : -0.1238374915E+04 ( -0.33470E+02/electron)
V_nl (planewave) : -0.5191297909E+01 ( -0.14031E+00/electron)
V_Coul (planewave) : 0.1150316182E+04 ( 0.31090E+02/electron)
V_xc. (planewave) : -0.4785251963E+02 ( -0.12933E+01/electron)
Virial Coefficient : -0.1401319773E+01
orbital energies:
-0.2496341E+00 ( -6.793eV)
-0.2572304E+00 ( -7.000eV)
-0.2601939E+00 ( -7.080eV)
-0.2737845E+00 ( -7.450eV)
-0.2799870E+00 ( -7.619eV)
-0.2892180E+00 ( -7.870eV)
-0.2949363E+00 ( -8.026eV)
-0.2977314E+00 ( -8.102eV)
-0.3389981E+00 ( -9.225eV)
-0.3392636E+00 ( -9.232eV)
-0.3791202E+00 ( -10.316eV)
-0.3933371E+00 ( -10.703eV)
-0.4158928E+00 ( -11.317eV)
-0.4198656E+00 ( -11.425eV)
-0.4437806E+00 ( -12.076eV)
-0.4608189E+00 ( -12.540eV)
-0.4661927E+00 ( -12.686eV)
-0.4705343E+00 ( -12.804eV)
-0.4867842E+00 ( -13.246eV)
-0.4939860E+00 ( -13.442eV)
-0.4986546E+00 ( -13.569eV)
-0.5112119E+00 ( -13.911eV)
-0.5134963E+00 ( -13.973eV)
-0.5350478E+00 ( -14.560eV)
-0.5481146E+00 ( -14.915eV)
-0.5937637E+00 ( -16.157eV)
-0.6394106E+00 ( -17.399eV)
-0.6686386E+00 ( -18.195eV)
-0.7059001E+00 ( -19.209eV)
-0.7494714E+00 ( -20.394eV)
-0.7769821E+00 ( -21.143eV)
-0.8479092E+00 ( -23.073eV)
-0.9819021E+00 ( -26.719eV)
-0.9881166E+00 ( -26.888eV)
-0.1038051E+01 ( -28.247eV)
-0.1145329E+01 ( -31.166eV)
-0.1151679E+01 ( -31.339eV)
Total PSPW energy : -0.1430338430E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0233, -0.0060, -0.0001 )
spin down ( -0.0233, -0.0060, -0.0001 )
total ( -0.0233, -0.0060, -0.0001 )
ionic ( -0.0143, -0.0397, 0.0031 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.6643, -2.4962, 0.2338 ) au
|mu| = 2.5937 au, 6.5921 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C7H6N2O5-90424.movecs
== Timing ==
cputime in seconds
prologue : 0.210596E+02
main loop : 0.601588E+02
epilogue : 0.851105E+01
total : 0.897295E+02
cputime/step: 0.986210E+00 ( 61 evalulations, 27 linesearches)
Time spent doing total step percent
total time : 0.897619E+02 0.147151E+01 100.0 %
i/o time : 0.981777E+01 0.160947E+00 10.9 %
FFTs : 0.127780E+02 0.209475E+00 14.2 %
dot products : 0.346959E+01 0.568786E-01 3.9 %
geodesic : 0.648897E+01 0.106377E+00 7.2 %
ffm_dgemm : 0.110365E+01 0.180926E-01 1.2 %
fmf_dgemm : 0.535860E+01 0.878459E-01 6.0 %
mmm_dgemm : 0.880129E-01 0.144283E-02 0.1 %
m_diagonalize : 0.381567E-01 0.625520E-03 0.0 %
exchange correlation : 0.585414E+01 0.959695E-01 6.5 %
local pseudopotentials : 0.439335E+00 0.720221E-02 0.5 %
non-local pseudopotentials : 0.776507E+01 0.127296E+00 8.7 %
structure factors : 0.116467E+00 0.190930E-02 0.1 %
phase factors : 0.147820E-03 0.242327E-05 0.0 %
masking and packing : 0.499346E+01 0.818600E-01 5.6 %
queue fft : 0.234552E+02 0.384512E+00 26.1 %
queue fft (serial) : 0.112796E+02 0.184911E+00 12.6 %
queue fft (message passing): 0.116825E+02 0.191516E+00 13.0 %
non-local psp FFM : 0.249441E+01 0.408919E-01 2.8 %
non-local psp FMF : 0.511369E+01 0.838310E-01 5.7 %
non-local psp FFM A : 0.100076E+00 0.164059E-02 0.1 %
non-local psp FFM B : 0.205302E+01 0.336560E-01 2.3 %
>>> JOB COMPLETED AT Mon Nov 5 09:11:13 2018 <<<
Line search:
step= 1.00 grad=-4.2D-06 hess= 4.0D-06 energy= -143.033843 mode=downhill
new step= 0.52 predicted energy= -143.033844
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 10
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.28818367 -1.34133192 0.14045394
2 C 6.0000 -0.86668816 -0.06133730 0.06111633
3 C 6.0000 -0.09669497 1.06964465 -0.05546509
4 C 6.0000 1.27324756 0.93840709 -0.14584149
5 C 6.0000 1.87687478 -0.30311849 -0.08777844
6 C 6.0000 1.10293823 -1.43132050 0.06546703
7 N 7.0000 2.09977262 2.13787296 -0.30717380
8 O 8.0000 3.31659368 1.97803409 -0.38589344
9 O 8.0000 1.52517165 3.22271562 -0.35470943
10 N 7.0000 -2.32637280 0.11528526 0.08172309
11 O 8.0000 -2.76108610 1.06773161 0.72264761
12 O 8.0000 -2.99661786 -0.67957239 -0.56569739
13 O 8.0000 -1.09821252 -2.38539637 0.32044968
14 C 6.0000 -0.52378813 -3.68785628 0.42167306
15 H 1.0000 -0.55670789 2.03672774 -0.08627782
16 H 1.0000 2.94403493 -0.36959561 -0.15717094
17 H 1.0000 1.57958485 -2.38802501 0.12734723
18 H 1.0000 -1.35750036 -4.35547981 0.55820919
19 H 1.0000 0.14191338 -3.75492300 1.27379542
20 H 1.0000 0.00642916 -3.94826206 -0.48620031
Atomic Mass
-----------
C 12.000000
N 14.003070
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 888.1402027321
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.1425280086 -0.5306846323 -0.1064366759
****************************************************
* *
* 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 Nov 5 09:11:13 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C7H6N2O5-90424.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: 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
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 7 N : 2 O : 5 H : 6
number of electrons: spin up= 37 ( 37 per task) down= 37 ( 37 per task) (Fourier space)
number of orbitals : spin up= 37 ( 37 per task) down= 37 ( 37 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -11.991 -26.734 2.940 >
a2=< -24.285 10.932 0.359 >
a3=< 0.937 1.506 17.518 >
reciprocal: b1=< -0.087 -0.194 0.021 >
b2=< -0.215 0.097 0.003 >
b3=< 0.019 0.031 0.355 >
lattice: a= 29.448 b= 26.635 c= 17.608
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 13810.4
density cutoff=100.000 fft=140x126x 80( 329851 waves 10307 per task)
wavefnc cutoff= 50.000 fft=140x126x 80( 116575 waves 3642 per task)
technical parameters:
time step= 5.80 fictitious 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 Nov 5 09:11:34 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1430338360E+03 -0.30201E-05 0.17494E-03
20 -0.1430338434E+03 -0.10976E-06 0.28035E-06
30 -0.1430338435E+03 -0.81968E-07 0.20073E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Mon Nov 5 09:12:23 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 37.00000 down= 37.00000 (real space)
total energy : -0.1430338435E+03 ( -0.71517E+01/ion)
total orbital energy: -0.4040979497E+02 ( -0.10922E+01/electron)
hartree energy : 0.5751628775E+03 ( 0.15545E+02/electron)
exc-corr energy : -0.3684136273E+02 ( -0.99571E+00/electron)
ion-ion energy : 0.4615278429E+03 ( 0.23076E+02/ion)
kinetic (planewave) : 0.1006921919E+03 ( 0.27214E+01/electron)
V_local (planewave) : -0.1238384136E+04 ( -0.33470E+02/electron)
V_nl (planewave) : -0.5191257068E+01 ( -0.14030E+00/electron)
V_Coul (planewave) : 0.1150325755E+04 ( 0.31090E+02/electron)
V_xc. (planewave) : -0.4785234881E+02 ( -0.12933E+01/electron)
Virial Coefficient : -0.1401320045E+01
orbital energies:
-0.2496228E+00 ( -6.793eV)
-0.2572025E+00 ( -6.999eV)
-0.2602042E+00 ( -7.081eV)
-0.2737908E+00 ( -7.450eV)
-0.2799932E+00 ( -7.619eV)
-0.2892072E+00 ( -7.870eV)
-0.2949442E+00 ( -8.026eV)
-0.2977272E+00 ( -8.102eV)
-0.3389761E+00 ( -9.224eV)
-0.3392607E+00 ( -9.232eV)
-0.3791147E+00 ( -10.316eV)
-0.3933274E+00 ( -10.703eV)
-0.4159004E+00 ( -11.317eV)
-0.4198495E+00 ( -11.425eV)
-0.4438015E+00 ( -12.077eV)
-0.4608044E+00 ( -12.539eV)
-0.4661971E+00 ( -12.686eV)
-0.4705375E+00 ( -12.804eV)
-0.4867900E+00 ( -13.246eV)
-0.4939733E+00 ( -13.442eV)
-0.4986338E+00 ( -13.569eV)
-0.5112125E+00 ( -13.911eV)
-0.5135090E+00 ( -13.973eV)
-0.5350476E+00 ( -14.560eV)
-0.5481125E+00 ( -14.915eV)
-0.5937544E+00 ( -16.157eV)
-0.6393830E+00 ( -17.399eV)
-0.6686811E+00 ( -18.196eV)
-0.7059262E+00 ( -19.209eV)
-0.7494934E+00 ( -20.395eV)
-0.7770027E+00 ( -21.143eV)
-0.8479007E+00 ( -23.073eV)
-0.9818567E+00 ( -26.718eV)
-0.9881104E+00 ( -26.888eV)
-0.1038090E+01 ( -28.248eV)
-0.1145304E+01 ( -31.166eV)
-0.1151656E+01 ( -31.338eV)
Total PSPW energy : -0.1430338435E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0230, -0.0061, -0.0001 )
spin down ( -0.0230, -0.0061, -0.0001 )
total ( -0.0230, -0.0061, -0.0001 )
ionic ( -0.0140, -0.0398, 0.0031 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.6634, -2.4957, 0.2340 ) au
|mu| = 2.5929 au, 6.5902 Debye
Translation force removed: ( 0.00004 0.00001 -0.00002)
============= Ion Gradients =================
Ion Forces:
1 C ( 0.000053 0.000060 -0.000082 )
2 C ( 0.000059 0.000027 -0.000033 )
3 C ( -0.000048 -0.000025 -0.000224 )
4 C ( -0.000042 0.000029 0.000052 )
5 C ( 0.000002 0.000011 0.000083 )
6 C ( 0.000012 0.000004 0.000007 )
7 N ( 0.000022 0.000000 -0.000059 )
8 O ( -0.000090 -0.000050 -0.000041 )
9 O ( 0.000053 0.000009 0.000074 )
10 N ( -0.000021 -0.000001 0.000054 )
11 O ( -0.000083 -0.000047 -0.000010 )
12 O ( 0.000078 0.000044 0.000100 )
13 O ( 0.000034 -0.000008 -0.000032 )
14 C ( -0.000001 -0.000038 0.000047 )
15 H ( 0.000001 -0.000001 0.000000 )
16 H ( -0.000038 -0.000015 0.000040 )
17 H ( -0.000014 0.000016 0.000059 )
18 H ( -0.000028 0.000017 -0.000008 )
19 H ( -0.000059 -0.000006 0.000008 )
20 H ( -0.000029 0.000003 0.000097 )
C.O.M. ( 0.000000 0.000000 -0.000000 )
===============================================
|F| = 0.408739E-03
|F|/nion = 0.204369E-04
max|Fatom|= 0.230020E-03 ( 0.012eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C7H6N2O5-90424.movecs
== Timing ==
cputime in seconds
prologue : 0.210578E+02
main loop : 0.499086E+02
epilogue : 0.803484E+01
total : 0.790012E+02
cputime/step: 0.101854E+01 ( 49 evalulations, 21 linesearches)
Time spent doing total step percent
total time : 0.790325E+02 0.161291E+01 100.0 %
i/o time : 0.934764E+01 0.190768E+00 11.8 %
FFTs : 0.105057E+02 0.214402E+00 13.3 %
dot products : 0.308157E+01 0.628892E-01 3.9 %
geodesic : 0.507328E+01 0.103536E+00 6.4 %
ffm_dgemm : 0.856548E+00 0.174806E-01 1.1 %
fmf_dgemm : 0.416788E+01 0.850589E-01 5.3 %
mmm_dgemm : 0.690844E-01 0.140989E-02 0.1 %
m_diagonalize : 0.301936E-01 0.616195E-03 0.0 %
exchange correlation : 0.479106E+01 0.977768E-01 6.1 %
local pseudopotentials : 0.102676E+01 0.209542E-01 1.3 %
non-local pseudopotentials : 0.656481E+01 0.133976E+00 8.3 %
structure factors : 0.995738E-01 0.203212E-02 0.1 %
phase factors : 0.146866E-03 0.299726E-05 0.0 %
masking and packing : 0.426323E+01 0.870047E-01 5.4 %
queue fft : 0.192043E+02 0.391925E+00 24.3 %
queue fft (serial) : 0.907378E+01 0.185179E+00 11.5 %
queue fft (message passing): 0.973864E+01 0.198748E+00 12.3 %
non-local psp FFM : 0.204688E+01 0.417731E-01 2.6 %
non-local psp FMF : 0.416115E+01 0.849215E-01 5.3 %
non-local psp FFM A : 0.824560E-01 0.168278E-02 0.1 %
non-local psp FFM B : 0.164151E+01 0.335001E-01 2.1 %
>>> JOB COMPLETED AT Mon Nov 5 09:12:32 2018 <<<
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 10 -143.03384349 -6.4D-07 0.00017 0.00004 0.00149 0.00461 2243.7
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 1.40689 0.00002
2 Stretch 1 6 1.39604 0.00005
3 Stretch 1 13 1.33365 -0.00006
4 Stretch 2 3 1.37317 0.00003
5 Stretch 2 10 1.47048 -0.00001
6 Stretch 3 4 1.37918 0.00001
7 Stretch 3 15 1.07136 0.00000
8 Stretch 4 5 1.38171 -0.00001
9 Stretch 4 7 1.46557 0.00003
10 Stretch 5 6 1.37670 0.00005
11 Stretch 5 16 1.07148 0.00003
12 Stretch 6 17 1.07066 0.00001
13 Stretch 7 8 1.22980 0.00008
14 Stretch 7 9 1.22854 0.00002
15 Stretch 10 11 1.22756 0.00001
16 Stretch 10 12 1.22482 0.00013
17 Stretch 13 14 1.42710 -0.00001
18 Stretch 14 18 1.07677 -0.00000
19 Stretch 14 19 1.08341 0.00004
20 Stretch 14 20 1.08313 0.00007
21 Bend 1 2 3 121.57090 -0.00003
22 Bend 1 2 10 121.10873 0.00010
23 Bend 1 6 5 120.88658 0.00002
24 Bend 1 6 17 119.87543 -0.00001
25 Bend 1 13 14 118.65840 -0.00017
26 Bend 2 1 6 117.73349 -0.00003
27 Bend 2 1 13 118.04160 0.00009
28 Bend 2 3 4 118.95846 0.00005
29 Bend 2 3 15 120.34050 -0.00003
30 Bend 2 10 11 116.87451 -0.00008
31 Bend 2 10 12 117.24836 0.00005
32 Bend 3 2 10 117.31533 -0.00007
33 Bend 3 4 5 121.11064 0.00000
34 Bend 3 4 7 119.30905 -0.00007
35 Bend 4 3 15 120.69765 -0.00002
36 Bend 4 5 6 119.69858 -0.00002
37 Bend 4 5 16 119.21810 0.00000
38 Bend 4 7 8 117.30232 0.00006
39 Bend 4 7 9 117.59318 -0.00006
40 Bend 5 4 7 119.58030 0.00007
41 Bend 5 6 17 119.23800 -0.00001
42 Bend 6 1 13 124.19582 -0.00006
43 Bend 6 5 16 121.08225 0.00002
44 Bend 8 7 9 125.10445 -0.00000
45 Bend 11 10 12 125.85326 0.00003
46 Bend 13 14 18 105.26079 0.00002
47 Bend 13 14 19 111.07619 -0.00001
48 Bend 13 14 20 110.91654 -0.00001
49 Bend 18 14 19 109.73304 -0.00000
50 Bend 18 14 20 109.64800 0.00001
51 Bend 19 14 20 110.09548 0.00000
52 Torsion 1 2 3 4 2.41137 0.00003
53 Torsion 1 2 3 15 -178.25272 0.00000
54 Torsion 1 2 10 11 140.40760 0.00003
55 Torsion 1 2 10 12 -41.26436 -0.00002
56 Torsion 1 6 5 4 1.10156 0.00001
57 Torsion 1 6 5 16 -179.27856 0.00001
58 Torsion 1 13 14 18 -179.82902 -0.00003
59 Torsion 1 13 14 19 61.47136 -0.00003
60 Torsion 1 13 14 20 -61.31370 -0.00001
61 Torsion 2 1 6 5 -0.32432 0.00001
62 Torsion 2 1 6 17 179.67960 0.00002
63 Torsion 2 1 13 14 -179.12896 -0.00004
64 Torsion 2 3 4 5 -1.60417 -0.00001
65 Torsion 2 3 4 7 178.34818 -0.00002
66 Torsion 3 2 1 6 -1.45859 -0.00003
67 Torsion 3 2 1 13 176.66287 -0.00002
68 Torsion 3 2 10 11 -40.39705 0.00001
69 Torsion 3 2 10 12 137.93099 -0.00004
70 Torsion 3 4 5 6 -0.13150 -0.00001
71 Torsion 3 4 5 16 -179.75850 -0.00001
72 Torsion 3 4 7 8 -179.89270 -0.00002
73 Torsion 3 4 7 9 0.03016 -0.00005
74 Torsion 4 3 2 10 -176.78001 0.00005
75 Torsion 4 5 6 17 -178.90233 -0.00000
76 Torsion 5 4 3 15 179.06236 0.00002
77 Torsion 5 4 7 8 0.06039 -0.00003
78 Torsion 5 4 7 9 179.98325 -0.00005
79 Torsion 5 6 1 13 -178.31971 -0.00000
80 Torsion 6 1 2 10 177.70228 -0.00005
81 Torsion 6 1 13 14 -1.13928 -0.00003
82 Torsion 6 5 4 7 179.91627 -0.00000
83 Torsion 7 4 3 15 -0.98529 0.00001
84 Torsion 7 4 5 16 0.28927 -0.00000
85 Torsion 10 2 1 13 -4.17626 -0.00004
86 Torsion 10 2 3 15 2.55590 0.00002
87 Torsion 13 1 6 17 1.68420 0.00001
88 Torsion 16 5 6 17 0.71755 -0.00000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
****************************************************
* *
* 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 Nov 5 09:12:32 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C7H6N2O5-90424.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: 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
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 7 N : 2 O : 5 H : 6
number of electrons: spin up= 37 ( 37 per task) down= 37 ( 37 per task) (Fourier space)
number of orbitals : spin up= 37 ( 37 per task) down= 37 ( 37 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -11.991 -26.734 2.940 >
a2=< -24.285 10.932 0.359 >
a3=< 0.937 1.506 17.518 >
reciprocal: b1=< -0.087 -0.194 0.021 >
b2=< -0.215 0.097 0.003 >
b3=< 0.019 0.031 0.355 >
lattice: a= 29.448 b= 26.635 c= 17.608
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 13810.4
density cutoff=100.000 fft=140x126x 80( 329851 waves 10307 per task)
wavefnc cutoff= 50.000 fft=140x126x 80( 116575 waves 3642 per task)
technical parameters:
time step= 5.80 fictitious 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 Nov 5 09:12:53 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1430338205E+03 -0.89026E-05 0.51335E-03
20 -0.1430338422E+03 -0.37590E-06 0.80528E-06
30 -0.1430338431E+03 -0.99838E-07 0.17559E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Mon Nov 5 09:13:49 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 37.00000 down= 37.00000 (real space)
total energy : -0.1430338431E+03 ( -0.71517E+01/ion)
total orbital energy: -0.4040880577E+02 ( -0.10921E+01/electron)
hartree energy : 0.5751528355E+03 ( 0.15545E+02/electron)
exc-corr energy : -0.3684142458E+02 ( -0.99571E+00/electron)
ion-ion energy : 0.4615168016E+03 ( 0.23076E+02/ion)
kinetic (planewave) : 0.1006924908E+03 ( 0.27214E+01/electron)
V_local (planewave) : -0.1238363179E+04 ( -0.33469E+02/electron)
V_nl (planewave) : -0.5191366992E+01 ( -0.14031E+00/electron)
V_Coul (planewave) : 0.1150305671E+04 ( 0.31089E+02/electron)
V_xc. (planewave) : -0.4785242120E+02 ( -0.12933E+01/electron)
Virial Coefficient : -0.1401309030E+01
orbital energies:
-0.2496108E+00 ( -6.792eV)
-0.2572218E+00 ( -6.999eV)
-0.2601752E+00 ( -7.080eV)
-0.2737665E+00 ( -7.450eV)
-0.2799706E+00 ( -7.618eV)
-0.2892091E+00 ( -7.870eV)
-0.2949267E+00 ( -8.025eV)
-0.2977338E+00 ( -8.102eV)
-0.3389953E+00 ( -9.225eV)
-0.3391746E+00 ( -9.229eV)
-0.3791083E+00 ( -10.316eV)
-0.3933588E+00 ( -10.704eV)
-0.4159203E+00 ( -11.318eV)
-0.4198557E+00 ( -11.425eV)
-0.4437945E+00 ( -12.076eV)
-0.4607962E+00 ( -12.539eV)
-0.4661506E+00 ( -12.685eV)
-0.4705207E+00 ( -12.804eV)
-0.4867642E+00 ( -13.246eV)
-0.4939606E+00 ( -13.441eV)
-0.4986311E+00 ( -13.569eV)
-0.5112062E+00 ( -13.911eV)
-0.5134800E+00 ( -13.973eV)
-0.5350414E+00 ( -14.559eV)
-0.5480961E+00 ( -14.915eV)
-0.5937771E+00 ( -16.158eV)
-0.6393531E+00 ( -17.398eV)
-0.6686231E+00 ( -18.194eV)
-0.7059164E+00 ( -19.209eV)
-0.7494925E+00 ( -20.395eV)
-0.7769602E+00 ( -21.142eV)
-0.8479150E+00 ( -23.073eV)
-0.9818743E+00 ( -26.718eV)
-0.9881052E+00 ( -26.888eV)
-0.1037973E+01 ( -28.245eV)
-0.1145285E+01 ( -31.165eV)
-0.1151658E+01 ( -31.338eV)
Total PSPW energy : -0.1430338431E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0229, -0.0059, -0.0000 )
spin down ( -0.0229, -0.0059, -0.0000 )
total ( -0.0229, -0.0059, -0.0000 )
ionic ( -0.0139, -0.0397, 0.0031 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.6636, -2.4968, 0.2332 ) au
|mu| = 2.5940 au, 6.5929 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C7H6N2O5-90424.movecs
== Timing ==
cputime in seconds
prologue : 0.210405E+02
main loop : 0.562274E+02
epilogue : 0.876786E+01
total : 0.860357E+02
cputime/step: 0.986445E+00 ( 57 evalulations, 25 linesearches)
Time spent doing total step percent
total time : 0.860681E+02 0.150997E+01 100.0 %
i/o time : 0.100713E+02 0.176690E+00 11.7 %
FFTs : 0.119376E+02 0.209432E+00 13.9 %
dot products : 0.322461E+01 0.565721E-01 3.7 %
geodesic : 0.600653E+01 0.105378E+00 7.0 %
ffm_dgemm : 0.102216E+01 0.179326E-01 1.2 %
fmf_dgemm : 0.496557E+01 0.871153E-01 5.8 %
mmm_dgemm : 0.805283E-01 0.141278E-02 0.1 %
m_diagonalize : 0.358963E-01 0.629760E-03 0.0 %
exchange correlation : 0.542458E+01 0.951680E-01 6.3 %
local pseudopotentials : 0.435022E+00 0.763196E-02 0.5 %
non-local pseudopotentials : 0.727642E+01 0.127657E+00 8.5 %
structure factors : 0.109308E+00 0.191769E-02 0.1 %
phase factors : 0.150918E-03 0.264768E-05 0.0 %
masking and packing : 0.491370E+01 0.862052E-01 5.7 %
queue fft : 0.219049E+02 0.384297E+00 25.5 %
queue fft (serial) : 0.105822E+02 0.185653E+00 12.3 %
queue fft (message passing): 0.108693E+02 0.190689E+00 12.6 %
non-local psp FFM : 0.232755E+01 0.408342E-01 2.7 %
non-local psp FMF : 0.480274E+01 0.842585E-01 5.6 %
non-local psp FFM A : 0.960662E-01 0.168537E-02 0.1 %
non-local psp FFM B : 0.192161E+01 0.337124E-01 2.2 %
>>> JOB COMPLETED AT Mon Nov 5 09:13:58 2018 <<<
Line search:
step= 1.00 grad=-2.8D-06 hess= 3.2D-06 energy= -143.033843 mode=bracket
new step= 0.44 predicted energy= -143.033844
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 11
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.28792816 -1.34139546 0.13971485
2 C 6.0000 -0.86651935 -0.06147450 0.06060089
3 C 6.0000 -0.09673231 1.06956231 -0.05623434
4 C 6.0000 1.27321191 0.93851879 -0.14604048
5 C 6.0000 1.87707460 -0.30282103 -0.08737307
6 C 6.0000 1.10326430 -1.43114825 0.06543274
7 N 7.0000 2.09962440 2.13807120 -0.30740813
8 O 8.0000 3.31639552 1.97801041 -0.38608828
9 O 8.0000 1.52506949 3.22296792 -0.35495914
10 N 7.0000 -2.32632237 0.11535206 0.08240209
11 O 8.0000 -2.76023963 1.06789944 0.72373979
12 O 8.0000 -2.99737365 -0.67941929 -0.56418259
13 O 8.0000 -1.09803586 -2.38558318 0.31910987
14 C 6.0000 -0.52403220 -3.68816785 0.42152487
15 H 1.0000 -0.55682953 2.03657517 -0.08702703
16 H 1.0000 2.94425550 -0.36926920 -0.15616749
17 H 1.0000 1.58011875 -2.38771095 0.12756712
18 H 1.0000 -1.35812345 -4.35559626 0.55663833
19 H 1.0000 0.14017317 -3.75519987 1.27477535
20 H 1.0000 0.00765724 -3.94897119 -0.48535092
Atomic Mass
-----------
C 12.000000
N 14.003070
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 888.1314200084
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.1380905299 -0.5230062101 -0.1094093847
****************************************************
* *
* 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 Nov 5 09:13:58 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C7H6N2O5-90424.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: 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
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 7 N : 2 O : 5 H : 6
number of electrons: spin up= 37 ( 37 per task) down= 37 ( 37 per task) (Fourier space)
number of orbitals : spin up= 37 ( 37 per task) down= 37 ( 37 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -11.991 -26.734 2.940 >
a2=< -24.285 10.932 0.359 >
a3=< 0.937 1.506 17.518 >
reciprocal: b1=< -0.087 -0.194 0.021 >
b2=< -0.215 0.097 0.003 >
b3=< 0.019 0.031 0.355 >
lattice: a= 29.448 b= 26.635 c= 17.608
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 13810.4
density cutoff=100.000 fft=140x126x 80( 329851 waves 10307 per task)
wavefnc cutoff= 50.000 fft=140x126x 80( 116575 waves 3642 per task)
technical parameters:
time step= 5.80 fictitious 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 Nov 5 09:14:20 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1430338369E+03 -0.28218E-05 0.16199E-03
20 -0.1430338437E+03 -0.10525E-06 0.24404E-06
30 -0.1430338438E+03 -0.77759E-07 0.22489E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Mon Nov 5 09:15:07 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 37.00000 down= 37.00000 (real space)
total energy : -0.1430338438E+03 ( -0.71517E+01/ion)
total orbital energy: -0.4040925737E+02 ( -0.10921E+01/electron)
hartree energy : 0.5751585673E+03 ( 0.15545E+02/electron)
exc-corr energy : -0.3684139917E+02 ( -0.99571E+00/electron)
ion-ion energy : 0.4615229872E+03 ( 0.23076E+02/ion)
kinetic (planewave) : 0.1006923177E+03 ( 0.27214E+01/electron)
V_local (planewave) : -0.1238375048E+04 ( -0.33470E+02/electron)
V_nl (planewave) : -0.5191268636E+01 ( -0.14030E+00/electron)
V_Coul (planewave) : 0.1150317135E+04 ( 0.31090E+02/electron)
V_xc. (planewave) : -0.4785239283E+02 ( -0.12933E+01/electron)
Virial Coefficient : -0.1401314204E+01
orbital energies:
-0.2496134E+00 ( -6.792eV)
-0.2572199E+00 ( -6.999eV)
-0.2601876E+00 ( -7.080eV)
-0.2737810E+00 ( -7.450eV)
-0.2799857E+00 ( -7.619eV)
-0.2892129E+00 ( -7.870eV)
-0.2949314E+00 ( -8.026eV)
-0.2977300E+00 ( -8.102eV)
-0.3389820E+00 ( -9.224eV)
-0.3392163E+00 ( -9.231eV)
-0.3791100E+00 ( -10.316eV)
-0.3933366E+00 ( -10.703eV)
-0.4159062E+00 ( -11.317eV)
-0.4198486E+00 ( -11.425eV)
-0.4437961E+00 ( -12.076eV)
-0.4608034E+00 ( -12.539eV)
-0.4661698E+00 ( -12.685eV)
-0.4705289E+00 ( -12.804eV)
-0.4867747E+00 ( -13.246eV)
-0.4939655E+00 ( -13.442eV)
-0.4986406E+00 ( -13.569eV)
-0.5112120E+00 ( -13.911eV)
-0.5134930E+00 ( -13.973eV)
-0.5350403E+00 ( -14.559eV)
-0.5481036E+00 ( -14.915eV)
-0.5937600E+00 ( -16.157eV)
-0.6393689E+00 ( -17.398eV)
-0.6686535E+00 ( -18.195eV)
-0.7059170E+00 ( -19.209eV)
-0.7494900E+00 ( -20.395eV)
-0.7769821E+00 ( -21.143eV)
-0.8479043E+00 ( -23.073eV)
-0.9818734E+00 ( -26.718eV)
-0.9881026E+00 ( -26.888eV)
-0.1038032E+01 ( -28.247eV)
-0.1145304E+01 ( -31.166eV)
-0.1151650E+01 ( -31.338eV)
Total PSPW energy : -0.1430338438E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0230, -0.0060, -0.0000 )
spin down ( -0.0230, -0.0060, -0.0000 )
total ( -0.0230, -0.0060, -0.0000 )
ionic ( -0.0140, -0.0398, 0.0031 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.6637, -2.4958, 0.2335 ) au
|mu| = 2.5931 au, 6.5906 Debye
Translation force removed: ( 0.00003 0.00001 -0.00002)
============= Ion Gradients =================
Ion Forces:
1 C ( 0.000019 -0.000003 -0.000039 )
2 C ( -0.000046 0.000051 -0.000061 )
3 C ( -0.000029 -0.000031 -0.000181 )
4 C ( -0.000021 0.000067 0.000018 )
5 C ( -0.000004 -0.000051 0.000072 )
6 C ( -0.000019 -0.000013 0.000023 )
7 N ( 0.000010 -0.000035 -0.000048 )
8 O ( -0.000055 0.000004 -0.000054 )
9 O ( 0.000080 -0.000035 0.000066 )
10 N ( 0.000034 0.000032 0.000054 )
11 O ( -0.000089 -0.000041 -0.000026 )
12 O ( 0.000051 0.000005 0.000061 )
13 O ( 0.000040 0.000042 0.000031 )
14 C ( 0.000033 0.000006 0.000023 )
15 H ( -0.000004 0.000017 -0.000010 )
16 H ( -0.000028 0.000007 0.000039 )
17 H ( -0.000011 -0.000014 0.000064 )
18 H ( -0.000033 0.000041 0.000004 )
19 H ( -0.000040 -0.000005 0.000014 )
20 H ( -0.000011 0.000020 0.000086 )
C.O.M. ( 0.000000 -0.000000 -0.000000 )
===============================================
|F| = 0.357657E-03
|F|/nion = 0.178828E-04
max|Fatom|= 0.185654E-03 ( 0.010eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C7H6N2O5-90424.movecs
== Timing ==
cputime in seconds
prologue : 0.210515E+02
main loop : 0.491576E+02
epilogue : 0.763540E+01
total : 0.778445E+02
cputime/step: 0.100322E+01 ( 49 evalulations, 21 linesearches)
Time spent doing total step percent
total time : 0.778764E+02 0.158931E+01 100.0 %
i/o time : 0.894888E+01 0.182630E+00 11.5 %
FFTs : 0.102996E+02 0.210195E+00 13.2 %
dot products : 0.299575E+01 0.611377E-01 3.8 %
geodesic : 0.504401E+01 0.102939E+00 6.5 %
ffm_dgemm : 0.857507E+00 0.175002E-01 1.1 %
fmf_dgemm : 0.417196E+01 0.851420E-01 5.4 %
mmm_dgemm : 0.677061E-01 0.138176E-02 0.1 %
m_diagonalize : 0.302803E-01 0.617966E-03 0.0 %
exchange correlation : 0.467121E+01 0.953308E-01 6.0 %
local pseudopotentials : 0.104487E+01 0.213239E-01 1.3 %
non-local pseudopotentials : 0.647580E+01 0.132159E+00 8.3 %
structure factors : 0.993207E-01 0.202695E-02 0.1 %
phase factors : 0.157117E-03 0.320647E-05 0.0 %
masking and packing : 0.424787E+01 0.866912E-01 5.5 %
queue fft : 0.188261E+02 0.384206E+00 24.2 %
queue fft (serial) : 0.908836E+01 0.185477E+00 11.7 %
queue fft (message passing): 0.934487E+01 0.190712E+00 12.0 %
non-local psp FFM : 0.199686E+01 0.407523E-01 2.6 %
non-local psp FMF : 0.412242E+01 0.841309E-01 5.3 %
non-local psp FFM A : 0.845846E-01 0.172622E-02 0.1 %
non-local psp FFM B : 0.164875E+01 0.336480E-01 2.1 %
>>> JOB COMPLETED AT Mon Nov 5 09:15:16 2018 <<<
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 11 -143.03384381 -3.2D-07 0.00010 0.00003 0.00113 0.00330 2408.0
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 1.40685 -0.00001
2 Stretch 1 6 1.39606 0.00006
3 Stretch 1 13 1.33371 0.00008
4 Stretch 2 3 1.37312 0.00000
5 Stretch 2 10 1.47064 0.00001
6 Stretch 3 4 1.37912 -0.00004
7 Stretch 3 15 1.07133 -0.00001
8 Stretch 4 5 1.38167 -0.00003
9 Stretch 4 7 1.46558 0.00003
10 Stretch 5 6 1.37668 0.00005
11 Stretch 5 16 1.07146 0.00003
12 Stretch 6 17 1.07064 -0.00001
13 Stretch 7 8 1.22977 0.00005
14 Stretch 7 9 1.22857 0.00007
15 Stretch 10 11 1.22758 0.00001
16 Stretch 10 12 1.22476 0.00007
17 Stretch 13 14 1.42713 0.00003
18 Stretch 14 18 1.07677 0.00001
19 Stretch 14 19 1.08337 0.00003
20 Stretch 14 20 1.08311 0.00005
21 Bend 1 2 3 121.57441 0.00001
22 Bend 1 2 10 121.11749 0.00009
23 Bend 1 6 5 120.88634 0.00001
24 Bend 1 6 17 119.88044 0.00000
25 Bend 1 13 14 118.68162 -0.00002
26 Bend 2 1 6 117.73160 -0.00006
27 Bend 2 1 13 118.03686 0.00004
28 Bend 2 3 4 118.95694 0.00005
29 Bend 2 3 15 120.34297 -0.00003
30 Bend 2 10 11 116.86666 -0.00009
31 Bend 2 10 12 117.25919 0.00006
32 Bend 3 2 10 117.30343 -0.00010
33 Bend 3 4 5 121.11426 0.00001
34 Bend 3 4 7 119.30940 -0.00007
35 Bend 4 3 15 120.69711 -0.00003
36 Bend 4 5 6 119.69666 -0.00002
37 Bend 4 5 16 119.22883 0.00001
38 Bend 4 7 8 117.28612 0.00001
39 Bend 4 7 9 117.60184 -0.00003
40 Bend 5 4 7 119.57632 0.00006
41 Bend 5 6 17 119.23322 -0.00001
42 Bend 6 1 13 124.20206 0.00002
43 Bend 6 5 16 121.07351 0.00001
44 Bend 8 7 9 125.11199 0.00002
45 Bend 11 10 12 125.85066 0.00003
46 Bend 13 14 18 105.25976 0.00003
47 Bend 13 14 19 111.07462 -0.00002
48 Bend 13 14 20 110.92410 0.00000
49 Bend 18 14 19 109.73904 -0.00001
50 Bend 18 14 20 109.63741 -0.00001
51 Bend 19 14 20 110.09495 0.00001
52 Torsion 1 2 3 4 2.36100 0.00002
53 Torsion 1 2 3 15 -178.26245 -0.00000
54 Torsion 1 2 10 11 140.39444 0.00002
55 Torsion 1 2 10 12 -41.26424 -0.00002
56 Torsion 1 6 5 4 1.08468 0.00001
57 Torsion 1 6 5 16 -179.28113 0.00001
58 Torsion 1 13 14 18 -179.79346 -0.00003
59 Torsion 1 13 14 19 61.50120 -0.00002
60 Torsion 1 13 14 20 -61.28740 -0.00002
61 Torsion 2 1 6 5 -0.34612 0.00001
62 Torsion 2 1 6 17 179.65420 0.00001
63 Torsion 2 1 13 14 -179.06714 0.00001
64 Torsion 2 3 4 5 -1.59432 -0.00001
65 Torsion 2 3 4 7 178.35887 -0.00002
66 Torsion 3 2 1 6 -1.40253 -0.00002
67 Torsion 3 2 1 13 176.70621 -0.00002
68 Torsion 3 2 10 11 -40.37985 0.00001
69 Torsion 3 2 10 12 137.96147 -0.00003
70 Torsion 3 4 5 6 -0.10797 -0.00000
71 Torsion 3 4 5 16 -179.74894 -0.00001
72 Torsion 3 4 7 8 -179.86578 -0.00003
73 Torsion 3 4 7 9 0.05908 -0.00005
74 Torsion 4 3 2 10 -176.86094 0.00003
75 Torsion 4 5 6 17 -178.91563 -0.00000
76 Torsion 5 4 3 15 179.03141 0.00001
77 Torsion 5 4 7 8 0.08814 -0.00003
78 Torsion 5 4 7 9 -179.98700 -0.00005
79 Torsion 5 6 1 13 -178.32770 0.00001
80 Torsion 6 1 2 10 177.78989 -0.00003
81 Torsion 6 1 13 14 -1.09126 0.00000
82 Torsion 6 5 4 7 179.93896 0.00000
83 Torsion 7 4 3 15 -1.01540 0.00001
84 Torsion 7 4 5 16 0.29800 -0.00000
85 Torsion 10 2 1 13 -4.10137 -0.00003
86 Torsion 10 2 3 15 2.51561 0.00001
87 Torsion 13 1 6 17 1.67262 0.00001
88 Torsion 16 5 6 17 0.71855 0.00000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
****************************************************
* *
* 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 Nov 5 09:15:16 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C7H6N2O5-90424.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: 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
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 7 N : 2 O : 5 H : 6
number of electrons: spin up= 37 ( 37 per task) down= 37 ( 37 per task) (Fourier space)
number of orbitals : spin up= 37 ( 37 per task) down= 37 ( 37 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -11.991 -26.734 2.940 >
a2=< -24.285 10.932 0.359 >
a3=< 0.937 1.506 17.518 >
reciprocal: b1=< -0.087 -0.194 0.021 >
b2=< -0.215 0.097 0.003 >
b3=< 0.019 0.031 0.355 >
lattice: a= 29.448 b= 26.635 c= 17.608
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 13810.4
density cutoff=100.000 fft=140x126x 80( 329851 waves 10307 per task)
wavefnc cutoff= 50.000 fft=140x126x 80( 116575 waves 3642 per task)
technical parameters:
time step= 5.80 fictitious 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 Nov 5 09:15:38 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1430338253E+03 -0.71597E-05 0.43102E-03
20 -0.1430338427E+03 -0.30535E-06 0.64146E-06
30 -0.1430338434E+03 -0.82337E-07 0.16966E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Mon Nov 5 09:16:34 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 37.00000 down= 37.00000 (real space)
total energy : -0.1430338434E+03 ( -0.71517E+01/ion)
total orbital energy: -0.4040974341E+02 ( -0.10922E+01/electron)
hartree energy : 0.5751574687E+03 ( 0.15545E+02/electron)
exc-corr energy : -0.3684172764E+02 ( -0.99572E+00/electron)
ion-ion energy : 0.4615222712E+03 ( 0.23076E+02/ion)
kinetic (planewave) : 0.1006937312E+03 ( 0.27215E+01/electron)
V_local (planewave) : -0.1238374002E+04 ( -0.33470E+02/electron)
V_nl (planewave) : -0.5191584988E+01 ( -0.14031E+00/electron)
V_Coul (planewave) : 0.1150314937E+04 ( 0.31090E+02/electron)
V_xc. (planewave) : -0.4785282509E+02 ( -0.12933E+01/electron)
Virial Coefficient : -0.1401313398E+01
orbital energies:
-0.2496100E+00 ( -6.792eV)
-0.2571862E+00 ( -6.998eV)
-0.2601641E+00 ( -7.079eV)
-0.2737999E+00 ( -7.451eV)
-0.2799942E+00 ( -7.619eV)
-0.2892024E+00 ( -7.870eV)
-0.2949160E+00 ( -8.025eV)
-0.2977395E+00 ( -8.102eV)
-0.3390166E+00 ( -9.225eV)
-0.3392038E+00 ( -9.230eV)
-0.3791399E+00 ( -10.317eV)
-0.3933701E+00 ( -10.704eV)
-0.4158808E+00 ( -11.317eV)
-0.4198536E+00 ( -11.425eV)
-0.4438368E+00 ( -12.078eV)
-0.4608015E+00 ( -12.539eV)
-0.4661874E+00 ( -12.686eV)
-0.4705184E+00 ( -12.804eV)
-0.4867776E+00 ( -13.246eV)
-0.4939803E+00 ( -13.442eV)
-0.4986585E+00 ( -13.569eV)
-0.5111978E+00 ( -13.911eV)
-0.5134923E+00 ( -13.973eV)
-0.5350512E+00 ( -14.560eV)
-0.5481043E+00 ( -14.915eV)
-0.5937836E+00 ( -16.158eV)
-0.6393592E+00 ( -17.398eV)
-0.6686657E+00 ( -18.195eV)
-0.7059394E+00 ( -19.210eV)
-0.7495046E+00 ( -20.395eV)
-0.7769855E+00 ( -21.143eV)
-0.8479306E+00 ( -23.074eV)
-0.9818610E+00 ( -26.718eV)
-0.9880834E+00 ( -26.887eV)
-0.1038061E+01 ( -28.247eV)
-0.1145333E+01 ( -31.166eV)
-0.1151681E+01 ( -31.339eV)
Total PSPW energy : -0.1430338434E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0231, -0.0062, 0.0000 )
spin down ( -0.0231, -0.0062, 0.0000 )
total ( -0.0231, -0.0062, 0.0000 )
ionic ( -0.0141, -0.0399, 0.0032 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.6636, -2.4960, 0.2330 ) au
|mu| = 2.5932 au, 6.5909 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C7H6N2O5-90424.movecs
== Timing ==
cputime in seconds
prologue : 0.210682E+02
main loop : 0.571541E+02
epilogue : 0.870224E+01
total : 0.869245E+02
cputime/step: 0.100270E+01 ( 57 evalulations, 25 linesearches)
Time spent doing total step percent
total time : 0.869567E+02 0.152556E+01 100.0 %
i/o time : 0.100122E+02 0.175653E+00 11.5 %
FFTs : 0.120336E+02 0.211115E+00 13.8 %
dot products : 0.349288E+01 0.612786E-01 4.0 %
geodesic : 0.611608E+01 0.107300E+00 7.0 %
ffm_dgemm : 0.110634E+01 0.194094E-01 1.3 %
fmf_dgemm : 0.498722E+01 0.874950E-01 5.7 %
mmm_dgemm : 0.764792E-01 0.134174E-02 0.1 %
m_diagonalize : 0.364275E-01 0.639079E-03 0.0 %
exchange correlation : 0.546640E+01 0.959018E-01 6.3 %
local pseudopotentials : 0.421009E+00 0.738612E-02 0.5 %
non-local pseudopotentials : 0.745429E+01 0.130777E+00 8.6 %
structure factors : 0.115084E+00 0.201902E-02 0.1 %
phase factors : 0.152825E-03 0.268115E-05 0.0 %
masking and packing : 0.489386E+01 0.858572E-01 5.6 %
queue fft : 0.223756E+02 0.392555E+00 25.7 %
queue fft (serial) : 0.106468E+02 0.186785E+00 12.2 %
queue fft (message passing): 0.112743E+02 0.197795E+00 13.0 %
non-local psp FFM : 0.237178E+01 0.416103E-01 2.7 %
non-local psp FMF : 0.492433E+01 0.863917E-01 5.7 %
non-local psp FFM A : 0.957441E-01 0.167972E-02 0.1 %
non-local psp FFM B : 0.191233E+01 0.335496E-01 2.2 %
>>> JOB COMPLETED AT Mon Nov 5 09:16:43 2018 <<<
Line search:
step= 1.00 grad=-2.0D-06 hess= 2.4D-06 energy= -143.033843 mode=bracket
new step= 0.42 predicted energy= -143.033844
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 12
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.28798369 -1.34132937 0.13933229
2 C 6.0000 -0.86664694 -0.06144497 0.06026425
3 C 6.0000 -0.09687863 1.06953125 -0.05694452
4 C 6.0000 1.27309967 0.93846605 -0.14621012
5 C 6.0000 1.87702613 -0.30278300 -0.08683552
6 C 6.0000 1.10322651 -1.43109977 0.06572255
7 N 7.0000 2.09970055 2.13787017 -0.30775559
8 O 8.0000 3.31639772 1.97755908 -0.38670963
9 O 8.0000 1.52550217 3.22294208 -0.35510648
10 N 7.0000 -2.32653487 0.11544752 0.08302694
11 O 8.0000 -2.76005423 1.06800656 0.72459401
12 O 8.0000 -2.99819383 -0.67945096 -0.56272084
13 O 8.0000 -1.09799681 -2.38564542 0.31818577
14 C 6.0000 -0.52380059 -3.68809319 0.42119936
15 H 1.0000 -0.55692594 2.03655462 -0.08781722
16 H 1.0000 2.94422203 -0.36923940 -0.15506613
17 H 1.0000 1.58012435 -2.38761934 0.12824491
18 H 1.0000 -1.35800377 -4.35564035 0.55493576
19 H 1.0000 0.13925853 -3.75515682 1.27530004
20 H 1.0000 0.00917003 -3.94867446 -0.48496541
Atomic Mass
-----------
C 12.000000
N 14.003070
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 888.1306136559
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.1445643327 -0.5287062149 -0.1083875217
****************************************************
* *
* 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 Nov 5 09:16:43 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C7H6N2O5-90424.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: 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
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 7 N : 2 O : 5 H : 6
number of electrons: spin up= 37 ( 37 per task) down= 37 ( 37 per task) (Fourier space)
number of orbitals : spin up= 37 ( 37 per task) down= 37 ( 37 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -11.991 -26.734 2.940 >
a2=< -24.285 10.932 0.359 >
a3=< 0.937 1.506 17.518 >
reciprocal: b1=< -0.087 -0.194 0.021 >
b2=< -0.215 0.097 0.003 >
b3=< 0.019 0.031 0.355 >
lattice: a= 29.448 b= 26.635 c= 17.608
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 13810.4
density cutoff=100.000 fft=140x126x 80( 329851 waves 10307 per task)
wavefnc cutoff= 50.000 fft=140x126x 80( 116575 waves 3642 per task)
technical parameters:
time step= 5.80 fictitious 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 Nov 5 09:17:05 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1430338380E+03 -0.24466E-05 0.14653E-03
20 -0.1430338439E+03 -0.92909E-07 0.21022E-06
30 -0.1430338440E+03 -0.68925E-07 0.22643E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Mon Nov 5 09:17:52 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 37.00000 down= 37.00000 (real space)
total energy : -0.1430338440E+03 ( -0.71517E+01/ion)
total orbital energy: -0.4040950459E+02 ( -0.10921E+01/electron)
hartree energy : 0.5751580569E+03 ( 0.15545E+02/electron)
exc-corr energy : -0.3684153292E+02 ( -0.99572E+00/electron)
ion-ion energy : 0.4615226818E+03 ( 0.23076E+02/ion)
kinetic (planewave) : 0.1006929023E+03 ( 0.27214E+01/electron)
V_local (planewave) : -0.1238374545E+04 ( -0.33470E+02/electron)
V_nl (planewave) : -0.5191406987E+01 ( -0.14031E+00/electron)
V_Coul (planewave) : 0.1150316114E+04 ( 0.31090E+02/electron)
V_xc. (planewave) : -0.4785256858E+02 ( -0.12933E+01/electron)
Virial Coefficient : -0.1401314330E+01
orbital energies:
-0.2496144E+00 ( -6.792eV)
-0.2572018E+00 ( -6.999eV)
-0.2601797E+00 ( -7.080eV)
-0.2737887E+00 ( -7.450eV)
-0.2799873E+00 ( -7.619eV)
-0.2892064E+00 ( -7.870eV)
-0.2949263E+00 ( -8.025eV)
-0.2977331E+00 ( -8.102eV)
-0.3389994E+00 ( -9.225eV)
-0.3392148E+00 ( -9.231eV)
-0.3791235E+00 ( -10.317eV)
-0.3933526E+00 ( -10.704eV)
-0.4158984E+00 ( -11.317eV)
-0.4198511E+00 ( -11.425eV)
-0.4438140E+00 ( -12.077eV)
-0.4608014E+00 ( -12.539eV)
-0.4661813E+00 ( -12.686eV)
-0.4705248E+00 ( -12.804eV)
-0.4867758E+00 ( -13.246eV)
-0.4939728E+00 ( -13.442eV)
-0.4986445E+00 ( -13.569eV)
-0.5112053E+00 ( -13.911eV)
-0.5134944E+00 ( -13.973eV)
-0.5350473E+00 ( -14.559eV)
-0.5481039E+00 ( -14.915eV)
-0.5937716E+00 ( -16.157eV)
-0.6393666E+00 ( -17.398eV)
-0.6686581E+00 ( -18.195eV)
-0.7059284E+00 ( -19.209eV)
-0.7494982E+00 ( -20.395eV)
-0.7769835E+00 ( -21.143eV)
-0.8479153E+00 ( -23.073eV)
-0.9818645E+00 ( -26.718eV)
-0.9880958E+00 ( -26.888eV)
-0.1038051E+01 ( -28.247eV)
-0.1145313E+01 ( -31.166eV)
-0.1151664E+01 ( -31.339eV)
Total PSPW energy : -0.1430338440E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0230, -0.0061, -0.0000 )
spin down ( -0.0230, -0.0061, -0.0000 )
total ( -0.0230, -0.0061, -0.0000 )
ionic ( -0.0141, -0.0398, 0.0031 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.6637, -2.4960, 0.2332 ) au
|mu| = 2.5933 au, 6.5910 Debye
Translation force removed: ( 0.00004 0.00001 -0.00002)
============= Ion Gradients =================
Ion Forces:
1 C ( 0.000005 -0.000053 -0.000004 )
2 C ( -0.000089 0.000050 -0.000079 )
3 C ( 0.000007 -0.000008 -0.000136 )
4 C ( -0.000004 0.000095 -0.000015 )
5 C ( 0.000005 -0.000054 0.000050 )
6 C ( -0.000016 -0.000002 0.000037 )
7 N ( 0.000000 0.000005 -0.000041 )
8 O ( -0.000010 0.000002 -0.000082 )
9 O ( 0.000041 -0.000026 0.000072 )
10 N ( 0.000037 0.000010 0.000046 )
11 O ( -0.000050 -0.000013 -0.000028 )
12 O ( 0.000059 -0.000040 0.000017 )
13 O ( 0.000030 0.000027 0.000102 )
14 C ( -0.000016 0.000004 0.000003 )
15 H ( -0.000018 0.000033 -0.000024 )
16 H ( -0.000023 0.000020 0.000032 )
17 H ( -0.000034 -0.000002 0.000065 )
18 H ( -0.000036 0.000018 0.000018 )
19 H ( -0.000047 -0.000005 0.000028 )
20 H ( -0.000017 0.000024 0.000063 )
C.O.M. ( 0.000000 0.000000 -0.000000 )
===============================================
|F| = 0.338546E-03
|F|/nion = 0.169273E-04
max|Fatom|= 0.136180E-03 ( 0.007eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C7H6N2O5-90424.movecs
== Timing ==
cputime in seconds
prologue : 0.210589E+02
main loop : 0.491945E+02
epilogue : 0.811340E+01
total : 0.783668E+02
cputime/step: 0.100397E+01 ( 49 evalulations, 21 linesearches)
Time spent doing total step percent
total time : 0.783988E+02 0.159998E+01 100.0 %
i/o time : 0.943500E+01 0.192551E+00 12.0 %
FFTs : 0.102333E+02 0.208843E+00 13.1 %
dot products : 0.303890E+01 0.620184E-01 3.9 %
geodesic : 0.509030E+01 0.103884E+00 6.5 %
ffm_dgemm : 0.857223E+00 0.174943E-01 1.1 %
fmf_dgemm : 0.427547E+01 0.872544E-01 5.5 %
mmm_dgemm : 0.583093E-01 0.118999E-02 0.1 %
m_diagonalize : 0.309837E-01 0.632320E-03 0.0 %
exchange correlation : 0.469118E+01 0.957383E-01 6.0 %
local pseudopotentials : 0.102912E+01 0.210024E-01 1.3 %
non-local pseudopotentials : 0.677695E+01 0.138305E+00 8.6 %
structure factors : 0.125956E+00 0.257053E-02 0.2 %
phase factors : 0.155925E-03 0.318214E-05 0.0 %
masking and packing : 0.422714E+01 0.862682E-01 5.4 %
queue fft : 0.188355E+02 0.384397E+00 24.0 %
queue fft (serial) : 0.944582E+01 0.192772E+00 12.0 %
queue fft (message passing): 0.900409E+01 0.183757E+00 11.5 %
non-local psp FFM : 0.199279E+01 0.406692E-01 2.5 %
non-local psp FMF : 0.437439E+01 0.892733E-01 5.6 %
non-local psp FFM A : 0.833260E-01 0.170053E-02 0.1 %
non-local psp FFM B : 0.163379E+01 0.333427E-01 2.1 %
>>> JOB COMPLETED AT Mon Nov 5 09:18:02 2018 <<<
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 12 -143.03384398 -1.7D-07 0.00012 0.00003 0.00098 0.00322 2573.7
ok ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.40684 -0.00000
2 Stretch 1 6 1.39605 0.00003
3 Stretch 1 13 1.33368 0.00000
4 Stretch 2 3 1.37309 -0.00006
5 Stretch 2 10 1.47074 0.00008
6 Stretch 3 4 1.37913 -0.00003
7 Stretch 3 15 1.07132 -0.00003
8 Stretch 4 5 1.38165 -0.00006
9 Stretch 4 7 1.46558 -0.00002
10 Stretch 5 6 1.37664 -0.00003
11 Stretch 5 16 1.07144 0.00002
12 Stretch 6 17 1.07064 0.00000
13 Stretch 7 8 1.22975 0.00000
14 Stretch 7 9 1.22855 0.00004
15 Stretch 10 11 1.22757 0.00001
16 Stretch 10 12 1.22474 0.00002
17 Stretch 13 14 1.42712 0.00003
18 Stretch 14 18 1.07675 -0.00001
19 Stretch 14 19 1.08334 0.00003
20 Stretch 14 20 1.08310 0.00002
21 Bend 1 2 3 121.57045 -0.00003
22 Bend 1 2 10 121.12022 0.00012
23 Bend 1 6 5 120.88290 0.00000
24 Bend 1 6 17 119.88493 0.00001
25 Bend 1 13 14 118.68153 -0.00009
26 Bend 2 1 6 117.73824 -0.00003
27 Bend 2 1 13 118.04014 0.00007
28 Bend 2 3 4 118.95600 0.00004
29 Bend 2 3 15 120.34493 -0.00002
30 Bend 2 10 11 116.86990 -0.00006
31 Bend 2 10 12 117.26722 0.00007
32 Bend 3 2 10 117.30493 -0.00010
33 Bend 3 4 5 121.11804 0.00003
34 Bend 3 4 7 119.31606 -0.00004
35 Bend 4 3 15 120.69645 -0.00002
36 Bend 4 5 6 119.69596 -0.00002
37 Bend 4 5 16 119.23293 0.00002
38 Bend 4 7 8 117.28479 -0.00000
39 Bend 4 7 9 117.60984 -0.00001
40 Bend 5 4 7 119.56588 0.00001
41 Bend 5 6 17 119.23217 -0.00001
42 Bend 6 1 13 124.19195 -0.00004
43 Bend 6 5 16 121.07017 -0.00000
44 Bend 8 7 9 125.10533 0.00001
45 Bend 11 10 12 125.83995 -0.00001
46 Bend 13 14 18 105.25138 0.00002
47 Bend 13 14 19 111.07928 -0.00002
48 Bend 13 14 20 110.92627 0.00002
49 Bend 18 14 19 109.74768 -0.00000
50 Bend 18 14 20 109.63286 -0.00000
51 Bend 19 14 20 110.09228 -0.00000
52 Torsion 1 2 3 4 2.31507 0.00001
53 Torsion 1 2 3 15 -178.26956 -0.00000
54 Torsion 1 2 10 11 140.38038 0.00001
55 Torsion 1 2 10 12 -41.25849 -0.00002
56 Torsion 1 6 5 4 1.07058 -0.00000
57 Torsion 1 6 5 16 -179.28416 0.00001
58 Torsion 1 13 14 18 -179.75049 -0.00003
59 Torsion 1 13 14 19 61.53636 -0.00002
60 Torsion 1 13 14 20 -61.25362 -0.00001
61 Torsion 2 1 6 5 -0.36682 0.00000
62 Torsion 2 1 6 17 179.62956 0.00001
63 Torsion 2 1 13 14 -179.03660 0.00005
64 Torsion 2 3 4 5 -1.58509 -0.00001
65 Torsion 2 3 4 7 178.36883 -0.00001
66 Torsion 3 2 1 6 -1.35123 -0.00001
67 Torsion 3 2 1 13 176.75129 -0.00002
68 Torsion 3 2 10 11 -40.37167 0.00001
69 Torsion 3 2 10 12 137.98945 -0.00002
70 Torsion 3 4 5 6 -0.08755 0.00000
71 Torsion 3 4 5 16 -179.73936 -0.00001
72 Torsion 3 4 7 8 -179.82419 -0.00004
73 Torsion 3 4 7 9 0.10476 -0.00005
74 Torsion 4 3 2 10 -176.92926 0.00001
75 Torsion 4 5 6 17 -178.92583 -0.00001
76 Torsion 5 4 3 15 179.00166 0.00000
77 Torsion 5 4 7 8 0.13046 -0.00004
78 Torsion 5 4 7 9 -179.94059 -0.00006
79 Torsion 5 6 1 13 -178.34207 0.00001
80 Torsion 6 1 2 10 177.86442 -0.00001
81 Torsion 6 1 13 14 -1.06701 0.00003
82 Torsion 6 5 4 7 179.95864 0.00001
83 Torsion 7 4 3 15 -1.04441 -0.00000
84 Torsion 7 4 5 16 0.30684 0.00000
85 Torsion 10 2 1 13 -4.03306 -0.00002
86 Torsion 10 2 3 15 2.48610 -0.00000
87 Torsion 13 1 6 17 1.65432 0.00002
88 Torsion 16 5 6 17 0.71943 0.00000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
****************************************************
* *
* 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 Nov 5 09:18:02 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C7H6N2O5-90424.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: 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
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 7 N : 2 O : 5 H : 6
number of electrons: spin up= 37 ( 37 per task) down= 37 ( 37 per task) (Fourier space)
number of orbitals : spin up= 37 ( 37 per task) down= 37 ( 37 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -11.991 -26.734 2.940 >
a2=< -24.285 10.932 0.359 >
a3=< 0.937 1.506 17.518 >
reciprocal: b1=< -0.087 -0.194 0.021 >
b2=< -0.215 0.097 0.003 >
b3=< 0.019 0.031 0.355 >
lattice: a= 29.448 b= 26.635 c= 17.608
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 13810.4
density cutoff=100.000 fft=140x126x 80( 329851 waves 10307 per task)
wavefnc cutoff= 50.000 fft=140x126x 80( 116575 waves 3642 per task)
technical parameters:
time step= 5.80 fictitious 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 Nov 5 09:18:23 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1430338201E+03 -0.90732E-05 0.54496E-03
20 -0.1430338423E+03 -0.41326E-06 0.73942E-06
30 -0.1430338434E+03 -0.86556E-07 0.38791E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Mon Nov 5 09:19:22 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 37.00000 down= 37.00000 (real space)
total energy : -0.1430338434E+03 ( -0.71517E+01/ion)
total orbital energy: -0.4040927592E+02 ( -0.10921E+01/electron)
hartree energy : 0.5751560819E+03 ( 0.15545E+02/electron)
exc-corr energy : -0.3684167069E+02 ( -0.99572E+00/electron)
ion-ion energy : 0.4615204364E+03 ( 0.23076E+02/ion)
kinetic (planewave) : 0.1006935754E+03 ( 0.27214E+01/electron)
V_local (planewave) : -0.1238370616E+04 ( -0.33469E+02/electron)
V_nl (planewave) : -0.5191650503E+01 ( -0.14031E+00/electron)
V_Coul (planewave) : 0.1150312164E+04 ( 0.31090E+02/electron)
V_xc. (planewave) : -0.4785274870E+02 ( -0.12933E+01/electron)
Virial Coefficient : -0.1401309376E+01
orbital energies:
-0.2496086E+00 ( -6.792eV)
-0.2571951E+00 ( -6.999eV)
-0.2601426E+00 ( -7.079eV)
-0.2737947E+00 ( -7.450eV)
-0.2799805E+00 ( -7.619eV)
-0.2892000E+00 ( -7.870eV)
-0.2949031E+00 ( -8.025eV)
-0.2977312E+00 ( -8.102eV)
-0.3390035E+00 ( -9.225eV)
-0.3391842E+00 ( -9.230eV)
-0.3791115E+00 ( -10.316eV)
-0.3933667E+00 ( -10.704eV)
-0.4159077E+00 ( -11.318eV)
-0.4198483E+00 ( -11.425eV)
-0.4438254E+00 ( -12.077eV)
-0.4608013E+00 ( -12.539eV)
-0.4661788E+00 ( -12.685eV)
-0.4705153E+00 ( -12.803eV)
-0.4867699E+00 ( -13.246eV)
-0.4939619E+00 ( -13.441eV)
-0.4986641E+00 ( -13.569eV)
-0.5112022E+00 ( -13.911eV)
-0.5134862E+00 ( -13.973eV)
-0.5350406E+00 ( -14.559eV)
-0.5481027E+00 ( -14.915eV)
-0.5937679E+00 ( -16.157eV)
-0.6393472E+00 ( -17.398eV)
-0.6686725E+00 ( -18.196eV)
-0.7059417E+00 ( -19.210eV)
-0.7494969E+00 ( -20.395eV)
-0.7769856E+00 ( -21.143eV)
-0.8479136E+00 ( -23.073eV)
-0.9818603E+00 ( -26.718eV)
-0.9880789E+00 ( -26.887eV)
-0.1038046E+01 ( -28.247eV)
-0.1145330E+01 ( -31.166eV)
-0.1151671E+01 ( -31.339eV)
Total PSPW energy : -0.1430338434E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0229, -0.0063, 0.0002 )
spin down ( -0.0229, -0.0063, 0.0002 )
total ( -0.0229, -0.0063, 0.0002 )
ionic ( -0.0139, -0.0400, 0.0033 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.6630, -2.4954, 0.2326 ) au
|mu| = 2.5924 au, 6.5890 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C7H6N2O5-90424.movecs
== Timing ==
cputime in seconds
prologue : 0.210300E+02
main loop : 0.595061E+02
epilogue : 0.896819E+01
total : 0.895042E+02
cputime/step: 0.100858E+01 ( 59 evalulations, 26 linesearches)
Time spent doing total step percent
total time : 0.895363E+02 0.151756E+01 100.0 %
i/o time : 0.102720E+02 0.174102E+00 11.5 %
FFTs : 0.123544E+02 0.209397E+00 13.8 %
dot products : 0.340224E+01 0.576651E-01 3.8 %
geodesic : 0.627583E+01 0.106370E+00 7.0 %
ffm_dgemm : 0.106963E+01 0.181293E-01 1.2 %
fmf_dgemm : 0.515160E+01 0.873153E-01 5.8 %
mmm_dgemm : 0.835001E-01 0.141526E-02 0.1 %
m_diagonalize : 0.375338E-01 0.636165E-03 0.0 %
exchange correlation : 0.565023E+01 0.957667E-01 6.3 %
local pseudopotentials : 0.428860E+00 0.726882E-02 0.5 %
non-local pseudopotentials : 0.750477E+01 0.127200E+00 8.4 %
structure factors : 0.113227E+00 0.191911E-02 0.1 %
phase factors : 0.153302E-03 0.259834E-05 0.0 %
masking and packing : 0.610036E+01 0.103396E+00 6.8 %
queue fft : 0.238116E+02 0.403587E+00 26.6 %
queue fft (serial) : 0.109383E+02 0.185395E+00 12.2 %
queue fft (message passing): 0.124011E+02 0.210188E+00 13.9 %
non-local psp FFM : 0.240424E+01 0.407499E-01 2.7 %
non-local psp FMF : 0.494958E+01 0.838913E-01 5.5 %
non-local psp FFM A : 0.992413E-01 0.168206E-02 0.1 %
non-local psp FFM B : 0.198483E+01 0.336412E-01 2.2 %
>>> JOB COMPLETED AT Mon Nov 5 09:19:31 2018 <<<
Line search:
step= 1.00 grad=-2.2D-06 hess= 2.7D-06 energy= -143.033843 mode=bracket
new step= 0.40 predicted energy= -143.033844
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 13
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.28790399 -1.34124791 0.13935543
2 C 6.0000 -0.86664988 -0.06139629 0.06008309
3 C 6.0000 -0.09697487 1.06959140 -0.05775668
4 C 6.0000 1.27306628 0.93860489 -0.14644416
5 C 6.0000 1.87705881 -0.30256302 -0.08613292
6 C 6.0000 1.10331960 -1.43092001 0.06640727
7 N 7.0000 2.09984816 2.13785474 -0.30832966
8 O 8.0000 3.31646892 1.97724091 -0.38778393
9 O 8.0000 1.52598820 3.22310736 -0.35527786
10 N 7.0000 -2.32657967 0.11527273 0.08372285
11 O 8.0000 -2.75984010 1.06794941 0.72525220
12 O 8.0000 -2.99862793 -0.68013899 -0.56098932
13 O 8.0000 -1.09790348 -2.38563740 0.31768354
14 C 6.0000 -0.52389597 -3.68814623 0.42068774
15 H 1.0000 -0.55707119 2.03659820 -0.08887529
16 H 1.0000 2.94427502 -0.36891251 -0.15378565
17 H 1.0000 1.58025962 -2.38736817 0.12951233
18 H 1.0000 -1.35836881 -4.35564570 0.55296437
19 H 1.0000 0.13820718 -3.75582695 1.27543057
20 H 1.0000 0.01003247 -3.94821618 -0.48504947
Atomic Mass
-----------
C 12.000000
N 14.003070
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 888.1284105775
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.1379150787 -0.5362508718 -0.1016206088
****************************************************
* *
* 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 Nov 5 09:19:32 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C7H6N2O5-90424.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: 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
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 7 N : 2 O : 5 H : 6
number of electrons: spin up= 37 ( 37 per task) down= 37 ( 37 per task) (Fourier space)
number of orbitals : spin up= 37 ( 37 per task) down= 37 ( 37 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -11.991 -26.734 2.940 >
a2=< -24.285 10.932 0.359 >
a3=< 0.937 1.506 17.518 >
reciprocal: b1=< -0.087 -0.194 0.021 >
b2=< -0.215 0.097 0.003 >
b3=< 0.019 0.031 0.355 >
lattice: a= 29.448 b= 26.635 c= 17.608
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 13810.4
density cutoff=100.000 fft=140x126x 80( 329851 waves 10307 per task)
wavefnc cutoff= 50.000 fft=140x126x 80( 116575 waves 3642 per task)
technical parameters:
time step= 5.80 fictitious 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 Nov 5 09:19:53 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1430338358E+03 -0.32933E-05 0.19671E-03
20 -0.1430338439E+03 -0.13515E-06 0.25826E-06
30 -0.1430338441E+03 -0.75141E-07 0.15423E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Mon Nov 5 09:20:43 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 37.00000 down= 37.00000 (real space)
total energy : -0.1430338441E+03 ( -0.71517E+01/ion)
total orbital energy: -0.4040936547E+02 ( -0.10921E+01/electron)
hartree energy : 0.5751573108E+03 ( 0.15545E+02/electron)
exc-corr energy : -0.3684159088E+02 ( -0.99572E+00/electron)
ion-ion energy : 0.4615217787E+03 ( 0.23076E+02/ion)
kinetic (planewave) : 0.1006931661E+03 ( 0.27214E+01/electron)
V_local (planewave) : -0.1238373022E+04 ( -0.33470E+02/electron)
V_nl (planewave) : -0.5191487029E+01 ( -0.14031E+00/electron)
V_Coul (planewave) : 0.1150314622E+04 ( 0.31090E+02/electron)
V_xc. (planewave) : -0.4785264441E+02 ( -0.12933E+01/electron)
Virial Coefficient : -0.1401311897E+01
orbital energies:
-0.2496105E+00 ( -6.792eV)
-0.2572041E+00 ( -6.999eV)
-0.2601615E+00 ( -7.079eV)
-0.2737896E+00 ( -7.450eV)
-0.2799843E+00 ( -7.619eV)
-0.2892060E+00 ( -7.870eV)
-0.2949091E+00 ( -8.025eV)
-0.2977315E+00 ( -8.102eV)
-0.3390013E+00 ( -9.225eV)
-0.3392037E+00 ( -9.230eV)
-0.3791188E+00 ( -10.316eV)
-0.3933579E+00 ( -10.704eV)
-0.4159037E+00 ( -11.317eV)
-0.4198495E+00 ( -11.425eV)
-0.4438180E+00 ( -12.077eV)
-0.4608031E+00 ( -12.539eV)
-0.4661808E+00 ( -12.686eV)
-0.4705178E+00 ( -12.804eV)
-0.4867682E+00 ( -13.246eV)
-0.4939662E+00 ( -13.442eV)
-0.4986561E+00 ( -13.569eV)
-0.5112061E+00 ( -13.911eV)
-0.5134882E+00 ( -13.973eV)
-0.5350432E+00 ( -14.559eV)
-0.5481023E+00 ( -14.915eV)
-0.5937692E+00 ( -16.157eV)
-0.6393611E+00 ( -17.398eV)
-0.6686605E+00 ( -18.195eV)
-0.7059340E+00 ( -19.210eV)
-0.7494979E+00 ( -20.395eV)
-0.7769830E+00 ( -21.143eV)
-0.8479137E+00 ( -23.073eV)
-0.9818673E+00 ( -26.718eV)
-0.9880810E+00 ( -26.887eV)
-0.1038051E+01 ( -28.247eV)
-0.1145324E+01 ( -31.166eV)
-0.1151659E+01 ( -31.338eV)
Total PSPW energy : -0.1430338441E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0230, -0.0062, 0.0001 )
spin down ( -0.0230, -0.0062, 0.0001 )
total ( -0.0230, -0.0062, 0.0001 )
ionic ( -0.0140, -0.0399, 0.0032 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.6636, -2.4957, 0.2328 ) au
|mu| = 2.5929 au, 6.5902 Debye
Translation force removed: ( 0.00003 0.00001 -0.00001)
============= Ion Gradients =================
Ion Forces:
1 C ( -0.000016 -0.000056 0.000013 )
2 C ( -0.000105 0.000043 -0.000099 )
3 C ( 0.000021 -0.000001 -0.000076 )
4 C ( -0.000009 0.000077 -0.000045 )
5 C ( -0.000001 -0.000086 0.000031 )
6 C ( 0.000002 0.000004 0.000055 )
7 N ( 0.000006 -0.000002 -0.000016 )
8 O ( 0.000009 -0.000000 -0.000093 )
9 O ( 0.000016 -0.000049 0.000070 )
10 N ( 0.000041 0.000002 0.000010 )
11 O ( -0.000049 0.000037 -0.000034 )
12 O ( 0.000063 -0.000043 -0.000016 )
13 O ( 0.000019 0.000053 0.000174 )
14 C ( -0.000011 0.000012 -0.000033 )
15 H ( -0.000012 0.000024 -0.000041 )
16 H ( -0.000001 0.000012 0.000024 )
17 H ( -0.000017 -0.000016 0.000065 )
18 H ( -0.000018 0.000015 0.000037 )
19 H ( -0.000024 -0.000005 0.000038 )
20 H ( -0.000006 0.000021 0.000050 )
C.O.M. ( 0.000000 0.000000 0.000000 )
===============================================
|F| = 0.362189E-03
|F|/nion = 0.181095E-04
max|Fatom|= 0.183437E-03 ( 0.009eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C7H6N2O5-90424.movecs
== Timing ==
cputime in seconds
prologue : 0.210397E+02
main loop : 0.511476E+02
epilogue : 0.846046E+01
total : 0.806477E+02
cputime/step: 0.100289E+01 ( 51 evalulations, 22 linesearches)
Time spent doing total step percent
total time : 0.806791E+02 0.158194E+01 100.0 %
i/o time : 0.977348E+01 0.191637E+00 12.1 %
FFTs : 0.106964E+02 0.209734E+00 13.3 %
dot products : 0.312503E+01 0.612750E-01 3.9 %
geodesic : 0.528260E+01 0.103580E+00 6.5 %
ffm_dgemm : 0.897515E+00 0.175983E-01 1.1 %
fmf_dgemm : 0.436594E+01 0.856067E-01 5.4 %
mmm_dgemm : 0.704787E-01 0.138193E-02 0.1 %
m_diagonalize : 0.319290E-01 0.626059E-03 0.0 %
exchange correlation : 0.487251E+01 0.955394E-01 6.0 %
local pseudopotentials : 0.102699E+01 0.201371E-01 1.3 %
non-local pseudopotentials : 0.673045E+01 0.131970E+00 8.3 %
structure factors : 0.102948E+00 0.201859E-02 0.1 %
phase factors : 0.156878E-03 0.307605E-05 0.0 %
masking and packing : 0.437003E+01 0.856868E-01 5.4 %
queue fft : 0.196338E+02 0.384977E+00 24.3 %
queue fft (serial) : 0.947209E+01 0.185727E+00 11.7 %
queue fft (message passing): 0.975567E+01 0.191288E+00 12.1 %
non-local psp FFM : 0.208330E+01 0.408491E-01 2.6 %
non-local psp FMF : 0.428523E+01 0.840241E-01 5.3 %
non-local psp FFM A : 0.863229E-01 0.169261E-02 0.1 %
non-local psp FFM B : 0.171804E+01 0.336871E-01 2.1 %
>>> JOB COMPLETED AT Mon Nov 5 09:20:52 2018 <<<
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 13 -143.03384407 -9.6D-08 0.00008 0.00003 0.00109 0.00373 2744.2
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 1.40686 -0.00002
2 Stretch 1 6 1.39602 0.00001
3 Stretch 1 13 1.33366 0.00005
4 Stretch 2 3 1.37311 -0.00003
5 Stretch 2 10 1.47077 0.00007
6 Stretch 3 4 1.37914 -0.00002
7 Stretch 3 15 1.07134 -0.00003
8 Stretch 4 5 1.38164 -0.00006
9 Stretch 4 7 1.46560 0.00002
10 Stretch 5 6 1.37664 0.00000
11 Stretch 5 16 1.07141 -0.00000
12 Stretch 6 17 1.07063 -0.00001
13 Stretch 7 8 1.22975 -0.00001
14 Stretch 7 9 1.22853 0.00005
15 Stretch 10 11 1.22755 -0.00003
16 Stretch 10 12 1.22474 0.00000
17 Stretch 13 14 1.42710 0.00002
18 Stretch 14 18 1.07675 0.00000
19 Stretch 14 19 1.08330 0.00001
20 Stretch 14 20 1.08309 0.00000
21 Bend 1 2 3 121.57123 -0.00000
22 Bend 1 2 10 121.11201 0.00007
23 Bend 1 6 5 120.88127 0.00000
24 Bend 1 6 17 119.88430 0.00001
25 Bend 1 13 14 118.69155 0.00001
26 Bend 2 1 6 117.73953 -0.00003
27 Bend 2 1 13 118.04013 0.00002
28 Bend 2 3 4 118.95521 0.00002
29 Bend 2 3 15 120.34632 -0.00001
30 Bend 2 10 11 116.87016 -0.00006
31 Bend 2 10 12 117.27168 0.00008
32 Bend 3 2 10 117.31256 -0.00007
33 Bend 3 4 5 121.11668 0.00001
34 Bend 3 4 7 119.32677 -0.00001
35 Bend 4 3 15 120.69622 -0.00001
36 Bend 4 5 6 119.69908 -0.00000
37 Bend 4 5 16 119.22996 0.00001
38 Bend 4 7 8 117.28199 -0.00002
39 Bend 4 7 9 117.61623 0.00002
40 Bend 5 4 7 119.55653 -0.00000
41 Bend 5 6 17 119.23443 -0.00001
42 Bend 6 1 13 124.19078 0.00001
43 Bend 6 5 16 121.07007 -0.00001
44 Bend 8 7 9 125.10175 -0.00000
45 Bend 11 10 12 125.83583 -0.00002
46 Bend 13 14 18 105.24504 0.00000
47 Bend 13 14 19 111.08804 -0.00002
48 Bend 13 14 20 110.92088 0.00002
49 Bend 18 14 19 109.75546 0.00000
50 Bend 18 14 20 109.62873 -0.00000
51 Bend 19 14 20 110.09143 0.00000
52 Torsion 1 2 3 4 2.26649 -0.00001
53 Torsion 1 2 3 15 -178.27570 -0.00000
54 Torsion 1 2 10 11 140.37296 -0.00001
55 Torsion 1 2 10 12 -41.24442 -0.00001
56 Torsion 1 6 5 4 1.05667 -0.00001
57 Torsion 1 6 5 16 -179.28878 0.00001
58 Torsion 1 13 14 18 -179.69541 -0.00002
59 Torsion 1 13 14 19 61.58133 -0.00001
60 Torsion 1 13 14 20 -61.20993 -0.00001
61 Torsion 2 1 6 5 -0.38703 -0.00000
62 Torsion 2 1 6 17 179.60429 -0.00000
63 Torsion 2 1 13 14 -179.04746 0.00008
64 Torsion 2 3 4 5 -1.57237 -0.00000
65 Torsion 2 3 4 7 178.38371 -0.00001
66 Torsion 3 2 1 6 -1.29913 0.00001
67 Torsion 3 2 1 13 176.80723 -0.00000
68 Torsion 3 2 10 11 -40.36146 -0.00000
69 Torsion 3 2 10 12 138.02116 -0.00001
70 Torsion 3 4 5 6 -0.06929 0.00001
71 Torsion 3 4 5 16 -179.73023 -0.00000
72 Torsion 3 4 7 8 -179.76799 -0.00004
73 Torsion 3 4 7 9 0.17015 -0.00005
74 Torsion 4 3 2 10 -176.99550 -0.00001
75 Torsion 4 5 6 17 -178.93472 -0.00001
76 Torsion 5 4 3 15 178.97178 -0.00001
77 Torsion 5 4 7 8 0.18878 -0.00005
78 Torsion 5 4 7 9 -179.87308 -0.00006
79 Torsion 5 6 1 13 -178.36640 0.00001
80 Torsion 6 1 2 10 177.93497 0.00002
81 Torsion 6 1 13 14 -1.07372 0.00007
82 Torsion 6 5 4 7 179.97473 0.00002
83 Torsion 7 4 3 15 -1.07215 -0.00001
84 Torsion 7 4 5 16 0.31380 0.00000
85 Torsion 10 2 1 13 -3.95868 0.00000
86 Torsion 10 2 3 15 2.46231 -0.00001
87 Torsion 13 1 6 17 1.62493 0.00002
88 Torsion 16 5 6 17 0.71983 0.00000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
****************************************************
* *
* 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 Nov 5 09:20:52 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C7H6N2O5-90424.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: 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
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 7 N : 2 O : 5 H : 6
number of electrons: spin up= 37 ( 37 per task) down= 37 ( 37 per task) (Fourier space)
number of orbitals : spin up= 37 ( 37 per task) down= 37 ( 37 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -11.991 -26.734 2.940 >
a2=< -24.285 10.932 0.359 >
a3=< 0.937 1.506 17.518 >
reciprocal: b1=< -0.087 -0.194 0.021 >
b2=< -0.215 0.097 0.003 >
b3=< 0.019 0.031 0.355 >
lattice: a= 29.448 b= 26.635 c= 17.608
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 13810.4
density cutoff=100.000 fft=140x126x 80( 329851 waves 10307 per task)
wavefnc cutoff= 50.000 fft=140x126x 80( 116575 waves 3642 per task)
technical parameters:
time step= 5.80 fictitious 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 Nov 5 09:21:14 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1430338207E+03 -0.87784E-05 0.48739E-03
20 -0.1430338427E+03 -0.41472E-06 0.74854E-06
30 -0.1430338438E+03 -0.84052E-07 0.42618E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Mon Nov 5 09:22:14 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 37.00000 down= 37.00000 (real space)
total energy : -0.1430338438E+03 ( -0.71517E+01/ion)
total orbital energy: -0.4040935680E+02 ( -0.10921E+01/electron)
hartree energy : 0.5751614274E+03 ( 0.15545E+02/electron)
exc-corr energy : -0.3684173106E+02 ( -0.99572E+00/electron)
ion-ion energy : 0.4615258401E+03 ( 0.23076E+02/ion)
kinetic (planewave) : 0.1006937812E+03 ( 0.27215E+01/electron)
V_local (planewave) : -0.1238381489E+04 ( -0.33470E+02/electron)
V_nl (planewave) : -0.5191672691E+01 ( -0.14032E+00/electron)
V_Coul (planewave) : 0.1150322855E+04 ( 0.31090E+02/electron)
V_xc. (planewave) : -0.4785283136E+02 ( -0.12933E+01/electron)
Virial Coefficient : -0.1401309359E+01
orbital energies:
-0.2496028E+00 ( -6.792eV)
-0.2571931E+00 ( -6.999eV)
-0.2601297E+00 ( -7.079eV)
-0.2738074E+00 ( -7.451eV)
-0.2799789E+00 ( -7.619eV)
-0.2891975E+00 ( -7.870eV)
-0.2948946E+00 ( -8.025eV)
-0.2977359E+00 ( -8.102eV)
-0.3389832E+00 ( -9.224eV)
-0.3392130E+00 ( -9.231eV)
-0.3791207E+00 ( -10.316eV)
-0.3933608E+00 ( -10.704eV)
-0.4158842E+00 ( -11.317eV)
-0.4198438E+00 ( -11.425eV)
-0.4438498E+00 ( -12.078eV)
-0.4608033E+00 ( -12.539eV)
-0.4661853E+00 ( -12.686eV)
-0.4705137E+00 ( -12.803eV)
-0.4867686E+00 ( -13.246eV)
-0.4939605E+00 ( -13.441eV)
-0.4986801E+00 ( -13.570eV)
-0.5111984E+00 ( -13.911eV)
-0.5134841E+00 ( -13.973eV)
-0.5350425E+00 ( -14.559eV)
-0.5481035E+00 ( -14.915eV)
-0.5937627E+00 ( -16.157eV)
-0.6393365E+00 ( -17.397eV)
-0.6687024E+00 ( -18.196eV)
-0.7059515E+00 ( -19.210eV)
-0.7495066E+00 ( -20.395eV)
-0.7769959E+00 ( -21.143eV)
-0.8479126E+00 ( -23.073eV)
-0.9818616E+00 ( -26.718eV)
-0.9880513E+00 ( -26.886eV)
-0.1038070E+01 ( -28.248eV)
-0.1145338E+01 ( -31.166eV)
-0.1151653E+01 ( -31.338eV)
Total PSPW energy : -0.1430338438E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0229, -0.0065, 0.0003 )
spin down ( -0.0229, -0.0065, 0.0003 )
total ( -0.0229, -0.0065, 0.0003 )
ionic ( -0.0140, -0.0402, 0.0035 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.6629, -2.4950, 0.2322 ) au
|mu| = 2.5920 au, 6.5877 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C7H6N2O5-90424.movecs
== Timing ==
cputime in seconds
prologue : 0.212213E+02
main loop : 0.605858E+02
epilogue : 0.910612E+01
total : 0.909132E+02
cputime/step: 0.102688E+01 ( 59 evalulations, 26 linesearches)
Time spent doing total step percent
total time : 0.909447E+02 0.154144E+01 100.0 %
i/o time : 0.104074E+02 0.176397E+00 11.4 %
FFTs : 0.135042E+02 0.228885E+00 14.8 %
dot products : 0.370337E+01 0.627690E-01 4.1 %
geodesic : 0.643595E+01 0.109084E+00 7.1 %
ffm_dgemm : 0.116944E+01 0.198210E-01 1.3 %
fmf_dgemm : 0.524981E+01 0.889798E-01 5.8 %
mmm_dgemm : 0.842080E-01 0.142725E-02 0.1 %
m_diagonalize : 0.375388E-01 0.636250E-03 0.0 %
exchange correlation : 0.648558E+01 0.109925E+00 7.1 %
local pseudopotentials : 0.429100E+00 0.727288E-02 0.5 %
non-local pseudopotentials : 0.792702E+01 0.134356E+00 8.7 %
structure factors : 0.145831E+00 0.247171E-02 0.2 %
phase factors : 0.154256E-03 0.261451E-05 0.0 %
masking and packing : 0.529750E+01 0.897882E-01 5.8 %
queue fft : 0.233615E+02 0.395958E+00 25.7 %
queue fft (serial) : 0.112722E+02 0.191054E+00 12.4 %
queue fft (message passing): 0.116091E+02 0.196764E+00 12.8 %
non-local psp FFM : 0.244454E+01 0.414330E-01 2.7 %
non-local psp FMF : 0.526060E+01 0.891628E-01 5.8 %
non-local psp FFM A : 0.963990E-01 0.163388E-02 0.1 %
non-local psp FFM B : 0.196417E+01 0.332910E-01 2.2 %
>>> JOB COMPLETED AT Mon Nov 5 09:22:23 2018 <<<
Line search:
step= 1.00 grad=-2.2D-06 hess= 2.5D-06 energy= -143.033844 mode=bracket
new step= 0.44 predicted energy= -143.033845
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 14
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.28792414 -1.34106116 0.13979894
2 C 6.0000 -0.86678010 -0.06122210 0.06006468
3 C 6.0000 -0.09713561 1.06970181 -0.05859528
4 C 6.0000 1.27296757 0.93865351 -0.14672237
5 C 6.0000 1.87699077 -0.30246157 -0.08540597
6 C 6.0000 1.10329820 -1.43076417 0.06739941
7 N 7.0000 2.10004129 2.13762372 -0.30896752
8 O 8.0000 3.31656179 1.97662900 -0.38927575
9 O 8.0000 1.52659593 3.22310574 -0.35499358
10 N 7.0000 -2.32672067 0.11519944 0.08430697
11 O 8.0000 -2.76004636 1.06811917 0.72545190
12 O 8.0000 -2.99889189 -0.68096181 -0.55936062
13 O 8.0000 -1.09781124 -2.38553438 0.31782659
14 C 6.0000 -0.52379378 -3.68808984 0.42005047
15 H 1.0000 -0.55722038 2.03672209 -0.09009007
16 H 1.0000 2.94423470 -0.36871626 -0.15253533
17 H 1.0000 1.58023550 -2.38716289 0.13127427
18 H 1.0000 -1.35836961 -4.35568965 0.55115131
19 H 1.0000 0.13790942 -3.75668415 1.27498974
20 H 1.0000 0.01056696 -3.94720622 -0.48569334
Atomic Mass
-----------
C 12.000000
N 14.003070
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 888.1313411448
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.1368079804 -0.5472161583 -0.0884388298
****************************************************
* *
* 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 Nov 5 09:22:24 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C7H6N2O5-90424.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: 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
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 7 N : 2 O : 5 H : 6
number of electrons: spin up= 37 ( 37 per task) down= 37 ( 37 per task) (Fourier space)
number of orbitals : spin up= 37 ( 37 per task) down= 37 ( 37 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -11.991 -26.734 2.940 >
a2=< -24.285 10.932 0.359 >
a3=< 0.937 1.506 17.518 >
reciprocal: b1=< -0.087 -0.194 0.021 >
b2=< -0.215 0.097 0.003 >
b3=< 0.019 0.031 0.355 >
lattice: a= 29.448 b= 26.635 c= 17.608
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 13810.4
density cutoff=100.000 fft=140x126x 80( 329851 waves 10307 per task)
wavefnc cutoff= 50.000 fft=140x126x 80( 116575 waves 3642 per task)
technical parameters:
time step= 5.80 fictitious 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 Nov 5 09:22:46 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1430338372E+03 -0.27390E-05 0.15133E-03
20 -0.1430338441E+03 -0.11802E-06 0.22373E-06
30 -0.1430338442E+03 -0.88546E-07 0.46902E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Mon Nov 5 09:23:33 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 37.00000 down= 37.00000 (real space)
total energy : -0.1430338442E+03 ( -0.71517E+01/ion)
total orbital energy: -0.4040937545E+02 ( -0.10921E+01/electron)
hartree energy : 0.5751591145E+03 ( 0.15545E+02/electron)
exc-corr energy : -0.3684165213E+02 ( -0.99572E+00/electron)
ion-ion energy : 0.4615235718E+03 ( 0.23076E+02/ion)
kinetic (planewave) : 0.1006934255E+03 ( 0.27214E+01/electron)
V_local (planewave) : -0.1238376744E+04 ( -0.33470E+02/electron)
V_nl (planewave) : -0.5191559543E+01 ( -0.14031E+00/electron)
V_Coul (planewave) : 0.1150318229E+04 ( 0.31090E+02/electron)
V_xc. (planewave) : -0.4785272605E+02 ( -0.12933E+01/electron)
Virial Coefficient : -0.1401310962E+01
orbital energies:
-0.2496087E+00 ( -6.792eV)
-0.2571965E+00 ( -6.999eV)
-0.2601473E+00 ( -7.079eV)
-0.2737954E+00 ( -7.450eV)
-0.2799792E+00 ( -7.619eV)
-0.2892002E+00 ( -7.870eV)
-0.2948992E+00 ( -8.025eV)
-0.2977326E+00 ( -8.102eV)
-0.3389968E+00 ( -9.225eV)
-0.3392117E+00 ( -9.230eV)
-0.3791216E+00 ( -10.317eV)
-0.3933616E+00 ( -10.704eV)
-0.4158988E+00 ( -11.317eV)
-0.4198482E+00 ( -11.425eV)
-0.4438341E+00 ( -12.077eV)
-0.4608024E+00 ( -12.539eV)
-0.4661872E+00 ( -12.686eV)
-0.4705139E+00 ( -12.803eV)
-0.4867659E+00 ( -13.246eV)
-0.4939635E+00 ( -13.442eV)
-0.4986642E+00 ( -13.569eV)
-0.5112021E+00 ( -13.911eV)
-0.5134862E+00 ( -13.973eV)
-0.5350446E+00 ( -14.559eV)
-0.5481024E+00 ( -14.915eV)
-0.5937683E+00 ( -16.157eV)
-0.6393530E+00 ( -17.398eV)
-0.6686777E+00 ( -18.196eV)
-0.7059443E+00 ( -19.210eV)
-0.7495045E+00 ( -20.395eV)
-0.7769885E+00 ( -21.143eV)
-0.8479142E+00 ( -23.073eV)
-0.9818619E+00 ( -26.718eV)
-0.9880644E+00 ( -26.887eV)
-0.1038066E+01 ( -28.247eV)
-0.1145327E+01 ( -31.166eV)
-0.1151653E+01 ( -31.338eV)
Total PSPW energy : -0.1430338442E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0229, -0.0063, 0.0002 )
spin down ( -0.0229, -0.0063, 0.0002 )
total ( -0.0229, -0.0063, 0.0002 )
ionic ( -0.0140, -0.0400, 0.0033 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.6635, -2.4956, 0.2325 ) au
|mu| = 2.5927 au, 6.5896 Debye
Translation force removed: ( 0.00003 0.00001 -0.00001)
============= Ion Gradients =================
Ion Forces:
1 C ( -0.000026 -0.000059 0.000017 )
2 C ( -0.000088 -0.000001 -0.000091 )
3 C ( 0.000048 0.000014 -0.000005 )
4 C ( -0.000000 0.000053 -0.000085 )
5 C ( 0.000005 -0.000065 0.000010 )
6 C ( 0.000006 0.000014 0.000065 )
7 N ( 0.000006 0.000018 0.000015 )
8 O ( 0.000017 0.000011 -0.000111 )
9 O ( -0.000013 -0.000023 0.000065 )
10 N ( 0.000014 -0.000020 0.000013 )
11 O ( 0.000008 0.000042 -0.000059 )
12 O ( 0.000052 -0.000047 -0.000058 )
13 O ( -0.000001 0.000042 0.000227 )
14 C ( -0.000039 0.000008 -0.000055 )
15 H ( -0.000012 0.000014 -0.000052 )
16 H ( 0.000001 0.000010 0.000013 )
17 H ( -0.000023 -0.000010 0.000060 )
18 H ( -0.000017 0.000004 0.000053 )
19 H ( -0.000030 -0.000002 0.000055 )
20 H ( -0.000004 0.000011 0.000040 )
C.O.M. ( 0.000000 0.000000 -0.000000 )
===============================================
|F| = 0.385442E-03
|F|/nion = 0.192721E-04
max|Fatom|= 0.230588E-03 ( 0.012eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C7H6N2O5-90424.movecs
== Timing ==
cputime in seconds
prologue : 0.210478E+02
main loop : 0.491753E+02
epilogue : 0.755339E+01
total : 0.777765E+02
cputime/step: 0.100358E+01 ( 49 evalulations, 21 linesearches)
Time spent doing total step percent
total time : 0.778077E+02 0.158791E+01 100.0 %
i/o time : 0.886772E+01 0.180974E+00 11.4 %
FFTs : 0.102354E+02 0.208885E+00 13.2 %
dot products : 0.304134E+01 0.620682E-01 3.9 %
geodesic : 0.508375E+01 0.103750E+00 6.5 %
ffm_dgemm : 0.856079E+00 0.174710E-01 1.1 %
fmf_dgemm : 0.425943E+01 0.869271E-01 5.5 %
mmm_dgemm : 0.596349E-01 0.121704E-02 0.1 %
m_diagonalize : 0.305150E-01 0.622754E-03 0.0 %
exchange correlation : 0.470644E+01 0.960499E-01 6.0 %
local pseudopotentials : 0.101169E+01 0.206466E-01 1.3 %
non-local pseudopotentials : 0.678589E+01 0.138488E+00 8.7 %
structure factors : 0.127044E+00 0.259274E-02 0.2 %
phase factors : 0.154972E-03 0.316270E-05 0.0 %
masking and packing : 0.418976E+01 0.855053E-01 5.4 %
queue fft : 0.187991E+02 0.383655E+00 24.2 %
queue fft (serial) : 0.936959E+01 0.191216E+00 12.0 %
queue fft (message passing): 0.903066E+01 0.184299E+00 11.6 %
non-local psp FFM : 0.199217E+01 0.406565E-01 2.6 %
non-local psp FMF : 0.437678E+01 0.893221E-01 5.6 %
non-local psp FFM A : 0.813109E-01 0.165941E-02 0.1 %
non-local psp FFM B : 0.163472E+01 0.333616E-01 2.1 %
>>> JOB COMPLETED AT Mon Nov 5 09:23:42 2018 <<<
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 14 -143.03384421 -1.4D-07 0.00009 0.00003 0.00117 0.00343 2913.8
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 1.40692 0.00002
2 Stretch 1 6 1.39599 -0.00002
3 Stretch 1 13 1.33362 -0.00001
4 Stretch 2 3 1.37311 -0.00004
5 Stretch 2 10 1.47076 0.00009
6 Stretch 3 4 1.37917 0.00001
7 Stretch 3 15 1.07135 -0.00002
8 Stretch 4 5 1.38165 -0.00007
9 Stretch 4 7 1.46557 -0.00002
10 Stretch 5 6 1.37660 -0.00005
11 Stretch 5 16 1.07140 -0.00000
12 Stretch 6 17 1.07063 -0.00000
13 Stretch 7 8 1.22975 -0.00002
14 Stretch 7 9 1.22851 0.00001
15 Stretch 10 11 1.22756 -0.00000
16 Stretch 10 12 1.22474 -0.00002
17 Stretch 13 14 1.42709 0.00002
18 Stretch 14 18 1.07675 -0.00001
19 Stretch 14 19 1.08327 0.00000
20 Stretch 14 20 1.08308 -0.00001
21 Bend 1 2 3 121.56821 -0.00003
22 Bend 1 2 10 121.10393 0.00006
23 Bend 1 6 5 120.87741 0.00001
24 Bend 1 6 17 119.88493 0.00001
25 Bend 1 13 14 118.69429 -0.00004
26 Bend 2 1 6 117.74547 0.00000
27 Bend 2 1 13 118.04425 0.00005
28 Bend 2 3 4 118.95275 -0.00001
29 Bend 2 3 15 120.34783 0.00001
30 Bend 2 10 11 116.88020 -0.00002
31 Bend 2 10 12 117.26774 0.00006
32 Bend 3 2 10 117.32376 -0.00002
33 Bend 3 4 5 121.11896 0.00002
34 Bend 3 4 7 119.33810 0.00004
35 Bend 4 3 15 120.69750 0.00000
36 Bend 4 5 6 119.70145 0.00001
37 Bend 4 5 16 119.22528 0.00000
38 Bend 4 7 8 117.28332 -0.00004
39 Bend 4 7 9 117.61787 0.00004
40 Bend 5 4 7 119.54293 -0.00006
41 Bend 5 6 17 119.23765 -0.00001
42 Bend 6 1 13 124.18102 -0.00005
43 Bend 6 5 16 121.07239 -0.00001
44 Bend 8 7 9 125.09880 -0.00000
45 Bend 11 10 12 125.83026 -0.00004
46 Bend 13 14 18 105.24018 -0.00000
47 Bend 13 14 19 111.10168 -0.00002
48 Bend 13 14 20 110.91050 0.00002
49 Bend 18 14 19 109.76116 0.00001
50 Bend 18 14 20 109.62698 -0.00000
51 Bend 19 14 20 110.08906 -0.00000
52 Torsion 1 2 3 4 2.22209 -0.00002
53 Torsion 1 2 3 15 -178.27759 -0.00001
54 Torsion 1 2 10 11 140.37326 -0.00003
55 Torsion 1 2 10 12 -41.22493 0.00000
56 Torsion 1 6 5 4 1.04779 -0.00002
57 Torsion 1 6 5 16 -179.29602 0.00000
58 Torsion 1 13 14 18 -179.63616 -0.00001
59 Torsion 1 13 14 19 61.62953 -0.00001
60 Torsion 1 13 14 20 -61.16096 -0.00000
61 Torsion 2 1 6 5 -0.40374 -0.00001
62 Torsion 2 1 6 17 179.57935 -0.00001
63 Torsion 2 1 13 14 -179.10445 0.00009
64 Torsion 2 3 4 5 -1.55505 0.00000
65 Torsion 2 3 4 7 178.40666 -0.00001
66 Torsion 3 2 1 6 -1.25528 0.00003
67 Torsion 3 2 1 13 176.86050 0.00001
68 Torsion 3 2 10 11 -40.35241 -0.00002
69 Torsion 3 2 10 12 138.04941 0.00001
70 Torsion 3 4 5 6 -0.06034 0.00002
71 Torsion 3 4 5 16 -179.72290 0.00000
72 Torsion 3 4 7 8 -179.69428 -0.00005
73 Torsion 3 4 7 9 0.26277 -0.00005
74 Torsion 4 3 2 10 -177.04866 -0.00003
75 Torsion 4 5 6 17 -178.93540 -0.00002
76 Torsion 5 4 3 15 178.94643 -0.00002
77 Torsion 5 4 7 8 0.26805 -0.00005
78 Torsion 5 4 7 9 -179.77491 -0.00006
79 Torsion 5 6 1 13 -178.39347 0.00001
80 Torsion 6 1 2 10 177.98804 0.00004
81 Torsion 6 1 13 14 -1.12027 0.00007
82 Torsion 6 5 4 7 179.97803 0.00003
83 Torsion 7 4 3 15 -1.09186 -0.00002
84 Torsion 7 4 5 16 0.31546 0.00001
85 Torsion 10 2 1 13 -3.89618 0.00002
86 Torsion 10 2 3 15 2.45166 -0.00002
87 Torsion 13 1 6 17 1.58962 0.00001
88 Torsion 16 5 6 17 0.72079 0.00000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
****************************************************
* *
* 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 Nov 5 09:23:42 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C7H6N2O5-90424.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: 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
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 7 N : 2 O : 5 H : 6
number of electrons: spin up= 37 ( 37 per task) down= 37 ( 37 per task) (Fourier space)
number of orbitals : spin up= 37 ( 37 per task) down= 37 ( 37 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -11.991 -26.734 2.940 >
a2=< -24.285 10.932 0.359 >
a3=< 0.937 1.506 17.518 >
reciprocal: b1=< -0.087 -0.194 0.021 >
b2=< -0.215 0.097 0.003 >
b3=< 0.019 0.031 0.355 >
lattice: a= 29.448 b= 26.635 c= 17.608
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 13810.4
density cutoff=100.000 fft=140x126x 80( 329851 waves 10307 per task)
wavefnc cutoff= 50.000 fft=140x126x 80( 116575 waves 3642 per task)
technical parameters:
time step= 5.80 fictitious 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 Nov 5 09:24:04 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1430337986E+03 -0.16347E-04 0.92129E-03
20 -0.1430338408E+03 -0.83932E-06 0.13326E-05
30 -0.1430338434E+03 -0.61393E-07 0.17250E-06
40 -0.1430338434E+03 -0.48504E-07 0.32379E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Mon Nov 5 09:25:14 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 37.00000 down= 37.00000 (real space)
total energy : -0.1430338434E+03 ( -0.71517E+01/ion)
total orbital energy: -0.4040908506E+02 ( -0.10921E+01/electron)
hartree energy : 0.5751689147E+03 ( 0.15545E+02/electron)
exc-corr energy : -0.3684176183E+02 ( -0.99572E+00/electron)
ion-ion energy : 0.4615330441E+03 ( 0.23077E+02/ion)
kinetic (planewave) : 0.1006939835E+03 ( 0.27215E+01/electron)
V_local (planewave) : -0.1238396270E+04 ( -0.33470E+02/electron)
V_nl (planewave) : -0.5191754249E+01 ( -0.14032E+00/electron)
V_Coul (planewave) : 0.1150337829E+04 ( 0.31090E+02/electron)
V_xc. (planewave) : -0.4785287413E+02 ( -0.12933E+01/electron)
Virial Coefficient : -0.1401305854E+01
orbital energies:
-0.2495970E+00 ( -6.792eV)
-0.2571816E+00 ( -6.998eV)
-0.2601033E+00 ( -7.078eV)
-0.2738120E+00 ( -7.451eV)
-0.2799651E+00 ( -7.618eV)
-0.2891846E+00 ( -7.869eV)
-0.2948796E+00 ( -8.024eV)
-0.2977260E+00 ( -8.102eV)
-0.3389355E+00 ( -9.223eV)
-0.3392588E+00 ( -9.232eV)
-0.3791003E+00 ( -10.316eV)
-0.3933572E+00 ( -10.704eV)
-0.4159066E+00 ( -11.317eV)
-0.4198259E+00 ( -11.424eV)
-0.4438534E+00 ( -12.078eV)
-0.4607976E+00 ( -12.539eV)
-0.4661980E+00 ( -12.686eV)
-0.4705072E+00 ( -12.803eV)
-0.4867579E+00 ( -13.245eV)
-0.4939424E+00 ( -13.441eV)
-0.4986864E+00 ( -13.570eV)
-0.5111974E+00 ( -13.911eV)
-0.5134818E+00 ( -13.973eV)
-0.5350414E+00 ( -14.559eV)
-0.5481029E+00 ( -14.915eV)
-0.5937490E+00 ( -16.157eV)
-0.6393198E+00 ( -17.397eV)
-0.6687224E+00 ( -18.197eV)
-0.7059753E+00 ( -19.211eV)
-0.7495149E+00 ( -20.395eV)
-0.7770073E+00 ( -21.144eV)
-0.8478994E+00 ( -23.073eV)
-0.9818358E+00 ( -26.717eV)
-0.9880356E+00 ( -26.886eV)
-0.1038121E+01 ( -28.249eV)
-0.1145329E+01 ( -31.166eV)
-0.1151633E+01 ( -31.338eV)
Total PSPW energy : -0.1430338434E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0227, -0.0066, 0.0006 )
spin down ( -0.0227, -0.0066, 0.0006 )
total ( -0.0227, -0.0066, 0.0006 )
ionic ( -0.0137, -0.0403, 0.0037 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.6624, -2.4949, 0.2316 ) au
|mu| = 2.5917 au, 6.5872 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C7H6N2O5-90424.movecs
== Timing ==
cputime in seconds
prologue : 0.210419E+02
main loop : 0.707060E+02
epilogue : 0.911063E+01
total : 0.100859E+03
cputime/step: 0.982028E+00 ( 72 evalulations, 31 linesearches)
Time spent doing total step percent
total time : 0.100890E+03 0.140126E+01 100.0 %
i/o time : 0.104132E+02 0.144628E+00 10.3 %
FFTs : 0.150137E+02 0.208524E+00 14.9 %
dot products : 0.409159E+01 0.568277E-01 4.1 %
geodesic : 0.753223E+01 0.104614E+00 7.5 %
ffm_dgemm : 0.126719E+01 0.175998E-01 1.3 %
fmf_dgemm : 0.630215E+01 0.875299E-01 6.2 %
mmm_dgemm : 0.875916E-01 0.121655E-02 0.1 %
m_diagonalize : 0.449021E-01 0.623640E-03 0.0 %
exchange correlation : 0.690798E+01 0.959441E-01 6.8 %
local pseudopotentials : 0.422433E+00 0.586713E-02 0.4 %
non-local pseudopotentials : 0.961694E+01 0.133569E+00 9.5 %
structure factors : 0.175041E+00 0.243113E-02 0.2 %
phase factors : 0.156640E-03 0.217556E-05 0.0 %
masking and packing : 0.612187E+01 0.850259E-01 6.1 %
queue fft : 0.276161E+02 0.383557E+00 27.4 %
queue fft (serial) : 0.137548E+02 0.191039E+00 13.6 %
queue fft (message passing): 0.132703E+02 0.184310E+00 13.2 %
non-local psp FFM : 0.292758E+01 0.406608E-01 2.9 %
non-local psp FMF : 0.642085E+01 0.891785E-01 6.4 %
non-local psp FFM A : 0.119716E+00 0.166272E-02 0.1 %
non-local psp FFM B : 0.239888E+01 0.333178E-01 2.4 %
>>> JOB COMPLETED AT Mon Nov 5 09:25:23 2018 <<<
Line search:
step= 1.00 grad=-3.1D-06 hess= 3.9D-06 energy= -143.033843 mode=bracket
new step= 0.40 predicted energy= -143.033845
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 15
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.28779539 -1.34088857 0.14057574
2 C 6.0000 -0.86680532 -0.06110215 0.06014904
3 C 6.0000 -0.09726359 1.06979955 -0.05953581
4 C 6.0000 1.27291272 0.93876899 -0.14713327
5 C 6.0000 1.87699060 -0.30230866 -0.08475373
6 C 6.0000 1.10341273 -1.43059318 0.06861205
7 N 7.0000 2.10019771 2.13753675 -0.30966202
8 O 8.0000 3.31659290 1.97624295 -0.39131071
9 O 8.0000 1.52714913 3.22328883 -0.35402191
10 N 7.0000 -2.32671458 0.11493107 0.08483283
11 O 8.0000 -2.76016787 1.06829476 0.72523287
12 O 8.0000 -2.99886343 -0.68217079 -0.55774547
13 O 8.0000 -1.09763134 -2.38531632 0.31851436
14 C 6.0000 -0.52390592 -3.68807290 0.41935850
15 H 1.0000 -0.55741814 2.03680345 -0.09148105
16 H 1.0000 2.94426755 -0.36838074 -0.15140660
17 H 1.0000 1.58035858 -2.38693891 0.13346462
18 H 1.0000 -1.35877126 -4.35554644 0.54935488
19 H 1.0000 0.13762406 -3.75808686 1.27428470
20 H 1.0000 0.01053924 -3.94606056 -0.48665460
Atomic Mass
-----------
C 12.000000
N 14.003070
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 888.1380174533
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.1268156113 -0.5567158229 -0.0704000466
****************************************************
* *
* 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 Nov 5 09:25:23 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C7H6N2O5-90424.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: 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
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 7 N : 2 O : 5 H : 6
number of electrons: spin up= 37 ( 37 per task) down= 37 ( 37 per task) (Fourier space)
number of orbitals : spin up= 37 ( 37 per task) down= 37 ( 37 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -11.991 -26.734 2.940 >
a2=< -24.285 10.932 0.359 >
a3=< 0.937 1.506 17.518 >
reciprocal: b1=< -0.087 -0.194 0.021 >
b2=< -0.215 0.097 0.003 >
b3=< 0.019 0.031 0.355 >
lattice: a= 29.448 b= 26.635 c= 17.608
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 13810.4
density cutoff=100.000 fft=140x126x 80( 329851 waves 10307 per task)
wavefnc cutoff= 50.000 fft=140x126x 80( 116575 waves 3642 per task)
technical parameters:
time step= 5.80 fictitious 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 Nov 5 09:25:45 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1430338278E+03 -0.59652E-05 0.33494E-03
20 -0.1430338436E+03 -0.30602E-06 0.50294E-06
30 -0.1430338442E+03 -0.98846E-07 0.17651E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Mon Nov 5 09:26:40 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 37.00000 down= 37.00000 (real space)
total energy : -0.1430338442E+03 ( -0.71517E+01/ion)
total orbital energy: -0.4040924213E+02 ( -0.10921E+01/electron)
hartree energy : 0.5751630173E+03 ( 0.15545E+02/electron)
exc-corr energy : -0.3684169823E+02 ( -0.99572E+00/electron)
ion-ion energy : 0.4615273252E+03 ( 0.23076E+02/ion)
kinetic (planewave) : 0.1006936488E+03 ( 0.27214E+01/electron)
V_local (planewave) : -0.1238384511E+04 ( -0.33470E+02/electron)
V_nl (planewave) : -0.5191626411E+01 ( -0.14031E+00/electron)
V_Coul (planewave) : 0.1150326035E+04 ( 0.31090E+02/electron)
V_xc. (planewave) : -0.4785278822E+02 ( -0.12933E+01/electron)
Virial Coefficient : -0.1401308748E+01
orbital energies:
-0.2496040E+00 ( -6.792eV)
-0.2571921E+00 ( -6.999eV)
-0.2601272E+00 ( -7.078eV)
-0.2737991E+00 ( -7.451eV)
-0.2799714E+00 ( -7.618eV)
-0.2891936E+00 ( -7.869eV)
-0.2948840E+00 ( -8.024eV)
-0.2977287E+00 ( -8.102eV)
-0.3389781E+00 ( -9.224eV)
-0.3392317E+00 ( -9.231eV)
-0.3791148E+00 ( -10.316eV)
-0.3933612E+00 ( -10.704eV)
-0.4159047E+00 ( -11.317eV)
-0.4198407E+00 ( -11.425eV)
-0.4438428E+00 ( -12.078eV)
-0.4608012E+00 ( -12.539eV)
-0.4661954E+00 ( -12.686eV)
-0.4705070E+00 ( -12.803eV)
-0.4867589E+00 ( -13.245eV)
-0.4939532E+00 ( -13.441eV)
-0.4986735E+00 ( -13.570eV)
-0.5112013E+00 ( -13.911eV)
-0.5134821E+00 ( -13.973eV)
-0.5350438E+00 ( -14.559eV)
-0.5481019E+00 ( -14.915eV)
-0.5937614E+00 ( -16.157eV)
-0.6393425E+00 ( -17.398eV)
-0.6686926E+00 ( -18.196eV)
-0.7059593E+00 ( -19.210eV)
-0.7495099E+00 ( -20.395eV)
-0.7769948E+00 ( -21.143eV)
-0.8479084E+00 ( -23.073eV)
-0.9818521E+00 ( -26.718eV)
-0.9880457E+00 ( -26.886eV)
-0.1038095E+01 ( -28.248eV)
-0.1145329E+01 ( -31.166eV)
-0.1151638E+01 ( -31.338eV)
Total PSPW energy : -0.1430338442E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0228, -0.0064, 0.0004 )
spin down ( -0.0228, -0.0064, 0.0004 )
total ( -0.0228, -0.0064, 0.0004 )
ionic ( -0.0139, -0.0401, 0.0035 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.6632, -2.4954, 0.2320 ) au
|mu| = 2.5924 au, 6.5889 Debye
Translation force removed: ( 0.00003 0.00001 -0.00002)
============= Ion Gradients =================
Ion Forces:
1 C ( -0.000042 -0.000024 -0.000021 )
2 C ( -0.000043 -0.000022 -0.000098 )
3 C ( 0.000067 0.000032 0.000092 )
4 C ( -0.000008 0.000008 -0.000111 )
5 C ( 0.000002 -0.000047 -0.000000 )
6 C ( 0.000016 0.000021 0.000049 )
7 N ( 0.000016 0.000036 0.000079 )
8 O ( 0.000027 0.000001 -0.000105 )
9 O ( -0.000040 -0.000037 0.000051 )
10 N ( -0.000015 -0.000016 -0.000026 )
11 O ( 0.000032 0.000052 -0.000039 )
12 O ( 0.000042 -0.000013 -0.000082 )
13 O ( -0.000021 0.000009 0.000230 )
14 C ( -0.000047 -0.000007 -0.000082 )
15 H ( 0.000005 -0.000007 -0.000054 )
16 H ( 0.000016 -0.000005 0.000013 )
17 H ( -0.000014 -0.000001 0.000054 )
18 H ( 0.000009 -0.000005 0.000074 )
19 H ( -0.000013 0.000023 0.000079 )
20 H ( 0.000002 -0.000009 0.000053 )
C.O.M. ( 0.000000 0.000000 -0.000000 )
===============================================
|F| = 0.413290E-03
|F|/nion = 0.206645E-04
max|Fatom|= 0.230695E-03 ( 0.012eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C7H6N2O5-90424.movecs
== Timing ==
cputime in seconds
prologue : 0.210443E+02
main loop : 0.570651E+02
epilogue : 0.914521E+01
total : 0.872546E+02
cputime/step: 0.103755E+01 ( 55 evalulations, 24 linesearches)
Time spent doing total step percent
total time : 0.872864E+02 0.158703E+01 100.0 %
i/o time : 0.104445E+02 0.189900E+00 12.0 %
FFTs : 0.118122E+02 0.214767E+00 13.5 %
dot products : 0.365431E+01 0.664420E-01 4.2 %
geodesic : 0.592564E+01 0.107739E+00 6.8 %
ffm_dgemm : 0.104991E+01 0.190893E-01 1.2 %
fmf_dgemm : 0.484956E+01 0.881739E-01 5.6 %
mmm_dgemm : 0.682619E-01 0.124112E-02 0.1 %
m_diagonalize : 0.350375E-01 0.637046E-03 0.0 %
exchange correlation : 0.527317E+01 0.958758E-01 6.0 %
local pseudopotentials : 0.101974E+01 0.185407E-01 1.2 %
non-local pseudopotentials : 0.758863E+01 0.137975E+00 8.7 %
structure factors : 0.134891E+00 0.245256E-02 0.2 %
phase factors : 0.156163E-03 0.283933E-05 0.0 %
masking and packing : 0.470712E+01 0.855840E-01 5.4 %
queue fft : 0.224643E+02 0.408442E+00 25.7 %
queue fft (serial) : 0.103252E+02 0.187730E+00 11.8 %
queue fft (message passing): 0.117178E+02 0.213050E+00 13.4 %
non-local psp FFM : 0.226547E+01 0.411903E-01 2.6 %
non-local psp FMF : 0.489002E+01 0.889095E-01 5.6 %
non-local psp FFM A : 0.899875E-01 0.163614E-02 0.1 %
non-local psp FFM B : 0.183478E+01 0.333597E-01 2.1 %
>>> JOB COMPLETED AT Mon Nov 5 09:26:50 2018 <<<
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 15 -143.03384425 -3.7D-08 0.00008 0.00003 0.00138 0.00414 3104.9
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 1.40697 0.00000
2 Stretch 1 6 1.39595 -0.00004
3 Stretch 1 13 1.33354 -0.00005
4 Stretch 2 3 1.37312 -0.00001
5 Stretch 2 10 1.47069 0.00006
6 Stretch 3 4 1.37921 0.00005
7 Stretch 3 15 1.07138 0.00000
8 Stretch 4 5 1.38169 -0.00004
9 Stretch 4 7 1.46556 -0.00000
10 Stretch 5 6 1.37658 -0.00004
11 Stretch 5 16 1.07140 -0.00002
12 Stretch 6 17 1.07064 0.00000
13 Stretch 7 8 1.22976 -0.00002
14 Stretch 7 9 1.22850 0.00001
15 Stretch 10 11 1.22756 -0.00001
16 Stretch 10 12 1.22477 -0.00002
17 Stretch 13 14 1.42706 -0.00001
18 Stretch 14 18 1.07676 0.00000
19 Stretch 14 19 1.08325 -0.00002
20 Stretch 14 20 1.08307 -0.00000
21 Bend 1 2 3 121.56711 -0.00002
22 Bend 1 2 10 121.09285 -0.00002
23 Bend 1 6 5 120.87189 -0.00000
24 Bend 1 6 17 119.88353 0.00001
25 Bend 1 13 14 118.70241 0.00001
26 Bend 2 1 6 117.75129 0.00003
27 Bend 2 1 13 118.04167 -0.00001
28 Bend 2 3 4 118.95040 -0.00003
29 Bend 2 3 15 120.34842 0.00002
30 Bend 2 10 11 116.88674 0.00001
31 Bend 2 10 12 117.26250 0.00003
32 Bend 3 2 10 117.33597 0.00003
33 Bend 3 4 5 121.11818 0.00000
34 Bend 3 4 7 119.34851 0.00008
35 Bend 4 3 15 120.69961 0.00002
36 Bend 4 5 6 119.70650 0.00002
37 Bend 4 5 16 119.21611 -0.00001
38 Bend 4 7 8 117.28597 -0.00005
39 Bend 4 7 9 117.62028 0.00006
40 Bend 5 4 7 119.53330 -0.00008
41 Bend 5 6 17 119.24457 -0.00001
42 Bend 6 1 13 124.17822 -0.00002
43 Bend 6 5 16 121.07647 -0.00001
44 Bend 8 7 9 125.09375 -0.00002
45 Bend 11 10 12 125.82916 -0.00004
46 Bend 13 14 18 105.23089 -0.00002
47 Bend 13 14 19 111.11818 0.00002
48 Bend 13 14 20 110.89900 -0.00001
49 Bend 18 14 19 109.76422 0.00001
50 Bend 18 14 20 109.62919 -0.00000
51 Bend 19 14 20 110.08784 -0.00000
52 Torsion 1 2 3 4 2.18013 -0.00004
53 Torsion 1 2 3 15 -178.27348 -0.00001
54 Torsion 1 2 10 11 140.38667 -0.00002
55 Torsion 1 2 10 12 -41.20418 0.00003
56 Torsion 1 6 5 4 1.04520 -0.00002
57 Torsion 1 6 5 16 -179.30620 0.00000
58 Torsion 1 13 14 18 -179.56368 0.00001
59 Torsion 1 13 14 19 61.69521 0.00000
60 Torsion 1 13 14 20 -61.09721 -0.00000
61 Torsion 2 1 6 5 -0.41879 -0.00001
62 Torsion 2 1 6 17 179.55219 -0.00000
63 Torsion 2 1 13 14 -179.20153 0.00003
64 Torsion 2 3 4 5 -1.53187 0.00001
65 Torsion 2 3 4 7 178.44281 -0.00001
66 Torsion 3 2 1 6 -1.21750 0.00004
67 Torsion 3 2 1 13 176.91241 0.00005
68 Torsion 3 2 10 11 -40.33608 -0.00002
69 Torsion 3 2 10 12 138.07308 0.00003
70 Torsion 3 4 5 6 -0.06157 0.00003
71 Torsion 3 4 5 16 -179.71673 -0.00000
72 Torsion 3 4 7 8 -179.59671 -0.00005
73 Torsion 3 4 7 9 0.39010 -0.00004
74 Torsion 4 3 2 10 -177.09348 -0.00004
75 Torsion 4 5 6 17 -178.92596 -0.00003
76 Torsion 5 4 3 15 178.92338 -0.00002
77 Torsion 5 4 7 8 0.37838 -0.00006
78 Torsion 5 4 7 9 -179.63481 -0.00005
79 Torsion 5 6 1 13 -178.42362 -0.00002
80 Torsion 6 1 2 10 178.02896 0.00004
81 Torsion 6 1 13 14 -1.20206 0.00004
82 Torsion 6 5 4 7 179.96379 0.00004
83 Torsion 7 4 3 15 -1.10194 -0.00003
84 Torsion 7 4 5 16 0.30863 0.00001
85 Torsion 10 2 1 13 -3.84113 0.00005
86 Torsion 10 2 3 15 2.45292 -0.00001
87 Torsion 13 1 6 17 1.54737 -0.00001
88 Torsion 16 5 6 17 0.72263 -0.00000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
****************************************************
* *
* 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 Nov 5 09:26:53 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C7H6N2O5-90424.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: 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
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 7 N : 2 O : 5 H : 6
number of electrons: spin up= 37 ( 37 per task) down= 37 ( 37 per task) (Fourier space)
number of orbitals : spin up= 37 ( 37 per task) down= 37 ( 37 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -11.991 -26.734 2.940 >
a2=< -24.285 10.932 0.359 >
a3=< 0.937 1.506 17.518 >
reciprocal: b1=< -0.087 -0.194 0.021 >
b2=< -0.215 0.097 0.003 >
b3=< 0.019 0.031 0.355 >
lattice: a= 29.448 b= 26.635 c= 17.608
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 13810.4
density cutoff=100.000 fft=140x126x 80( 329851 waves 10307 per task)
wavefnc cutoff= 50.000 fft=140x126x 80( 116575 waves 3642 per task)
technical parameters:
time step= 5.80 fictitious 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 Nov 5 09:27:15 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1430338382E+03 -0.23778E-05 0.16594E-03
20 -0.1430338445E+03 -0.12038E-06 0.16106E-06
30 -0.1430338446E+03 -0.95060E-07 0.92364E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Mon Nov 5 09:28:02 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 37.00000 down= 37.00000 (real space)
total energy : -0.1430338446E+03 ( -0.71517E+01/ion)
total orbital energy: -0.4040911450E+02 ( -0.10921E+01/electron)
hartree energy : 0.5751632912E+03 ( 0.15545E+02/electron)
exc-corr energy : -0.3684156722E+02 ( -0.99572E+00/electron)
ion-ion energy : 0.4615275101E+03 ( 0.23076E+02/ion)
kinetic (planewave) : 0.1006931485E+03 ( 0.27214E+01/electron)
V_local (planewave) : -0.1238384666E+04 ( -0.33470E+02/electron)
V_nl (planewave) : -0.5191561148E+01 ( -0.14031E+00/electron)
V_Coul (planewave) : 0.1150326582E+04 ( 0.31090E+02/electron)
V_xc. (planewave) : -0.4785261828E+02 ( -0.12933E+01/electron)
Virial Coefficient : -0.1401309474E+01
orbital energies:
-0.2495984E+00 ( -6.792eV)
-0.2571936E+00 ( -6.999eV)
-0.2601303E+00 ( -7.079eV)
-0.2738063E+00 ( -7.451eV)
-0.2799660E+00 ( -7.618eV)
-0.2891913E+00 ( -7.869eV)
-0.2948984E+00 ( -8.025eV)
-0.2977272E+00 ( -8.102eV)
-0.3389375E+00 ( -9.223eV)
-0.3392587E+00 ( -9.232eV)
-0.3791068E+00 ( -10.316eV)
-0.3933470E+00 ( -10.704eV)
-0.4158976E+00 ( -11.317eV)
-0.4198360E+00 ( -11.424eV)
-0.4438416E+00 ( -12.078eV)
-0.4607979E+00 ( -12.539eV)
-0.4661994E+00 ( -12.686eV)
-0.4705143E+00 ( -12.803eV)
-0.4867542E+00 ( -13.245eV)
-0.4939474E+00 ( -13.441eV)
-0.4986785E+00 ( -13.570eV)
-0.5112013E+00 ( -13.911eV)
-0.5134791E+00 ( -13.973eV)
-0.5350455E+00 ( -14.559eV)
-0.5481049E+00 ( -14.915eV)
-0.5937486E+00 ( -16.157eV)
-0.6393343E+00 ( -17.397eV)
-0.6687049E+00 ( -18.197eV)
-0.7059667E+00 ( -19.210eV)
-0.7495111E+00 ( -20.395eV)
-0.7769953E+00 ( -21.143eV)
-0.8478908E+00 ( -23.072eV)
-0.9818436E+00 ( -26.718eV)
-0.9880501E+00 ( -26.886eV)
-0.1038111E+01 ( -28.249eV)
-0.1145318E+01 ( -31.166eV)
-0.1151623E+01 ( -31.338eV)
Total PSPW energy : -0.1430338446E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0228, -0.0064, 0.0005 )
spin down ( -0.0228, -0.0064, 0.0005 )
total ( -0.0228, -0.0064, 0.0005 )
ionic ( -0.0139, -0.0401, 0.0036 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.6627, -2.4954, 0.2315 ) au
|mu| = 2.5922 au, 6.5884 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C7H6N2O5-90424.movecs
== Timing ==
cputime in seconds
prologue : 0.210534E+02
main loop : 0.483032E+02
epilogue : 0.848056E+01
total : 0.778372E+02
cputime/step: 0.985780E+00 ( 49 evalulations, 21 linesearches)
Time spent doing total step percent
total time : 0.778687E+02 0.158916E+01 100.0 %
i/o time : 0.979376E+01 0.199873E+00 12.6 %
FFTs : 0.102978E+02 0.210158E+00 13.2 %
dot products : 0.278326E+01 0.568012E-01 3.6 %
geodesic : 0.507978E+01 0.103669E+00 6.5 %
ffm_dgemm : 0.853451E+00 0.174174E-01 1.1 %
fmf_dgemm : 0.426864E+01 0.871151E-01 5.5 %
mmm_dgemm : 0.558281E-01 0.113935E-02 0.1 %
m_diagonalize : 0.306897E-01 0.626321E-03 0.0 %
exchange correlation : 0.470337E+01 0.959872E-01 6.0 %
local pseudopotentials : 0.435007E+00 0.887770E-02 0.6 %
non-local pseudopotentials : 0.652301E+01 0.133123E+00 8.4 %
structure factors : 0.113384E+00 0.231395E-02 0.1 %
phase factors : 0.185012E-03 0.377575E-05 0.0 %
masking and packing : 0.411725E+01 0.840255E-01 5.3 %
queue fft : 0.188998E+02 0.385709E+00 24.3 %
queue fft (serial) : 0.948046E+01 0.193479E+00 12.2 %
queue fft (message passing): 0.904297E+01 0.184550E+00 11.6 %
non-local psp FFM : 0.200504E+01 0.409193E-01 2.6 %
non-local psp FMF : 0.435114E+01 0.887988E-01 5.6 %
non-local psp FFM A : 0.850132E-01 0.173496E-02 0.1 %
non-local psp FFM B : 0.163356E+01 0.333380E-01 2.1 %
>>> JOB COMPLETED AT Mon Nov 5 09:28:11 2018 <<<
Line search:
step= 1.00 grad=-1.3D-06 hess= 9.2D-07 energy= -143.033845 mode=downhill
new step= 0.68 predicted energy= -143.033845
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 16
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.28787219 -1.34085384 0.14081001
2 C 6.0000 -0.86689601 -0.06101335 0.06001066
3 C 6.0000 -0.09731787 1.06985930 -0.05998939
4 C 6.0000 1.27287805 0.93875079 -0.14745746
5 C 6.0000 1.87688778 -0.30240308 -0.08492409
6 C 6.0000 1.10331178 -1.43062799 0.06883417
7 N 7.0000 2.10025868 2.13747725 -0.30961893
8 O 8.0000 3.31659140 1.97617583 -0.39254103
9 O 8.0000 1.52726296 3.22332110 -0.35211222
10 N 7.0000 -2.32671528 0.11497994 0.08470420
11 O 8.0000 -2.76023658 1.06855704 0.72481142
12 O 8.0000 -2.99872550 -0.68244299 -0.55765416
13 O 8.0000 -1.09755757 -2.38527084 0.31922162
14 C 6.0000 -0.52380620 -3.68807121 0.41930047
15 H 1.0000 -0.55745553 2.03689843 -0.09198148
16 H 1.0000 2.94419339 -0.36842378 -0.15142198
17 H 1.0000 1.58018563 -2.38699324 0.13424195
18 H 1.0000 -1.35865100 -4.35559831 0.54933632
19 H 1.0000 0.13796559 -3.75846234 1.27405473
20 H 1.0000 0.01040684 -3.94565843 -0.48695037
Atomic Mass
-----------
C 12.000000
N 14.003070
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 888.1381979844
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.1261610296 -0.5564723294 -0.0638966245
****************************************************
* *
* 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 Nov 5 09:28:11 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C7H6N2O5-90424.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: 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
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 7 N : 2 O : 5 H : 6
number of electrons: spin up= 37 ( 37 per task) down= 37 ( 37 per task) (Fourier space)
number of orbitals : spin up= 37 ( 37 per task) down= 37 ( 37 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -11.991 -26.734 2.940 >
a2=< -24.285 10.932 0.359 >
a3=< 0.937 1.506 17.518 >
reciprocal: b1=< -0.087 -0.194 0.021 >
b2=< -0.215 0.097 0.003 >
b3=< 0.019 0.031 0.355 >
lattice: a= 29.448 b= 26.635 c= 17.608
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 13810.4
density cutoff=100.000 fft=140x126x 80( 329851 waves 10307 per task)
wavefnc cutoff= 50.000 fft=140x126x 80( 116575 waves 3642 per task)
technical parameters:
time step= 5.80 fictitious 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 Nov 5 09:28:33 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1430338443E+03 -0.25056E-06 0.16780E-04
20 -0.1430338446E+03 -0.82963E-07 0.51746E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Mon Nov 5 09:29:03 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 37.00000 down= 37.00000 (real space)
total energy : -0.1430338446E+03 ( -0.71517E+01/ion)
total orbital energy: -0.4040916934E+02 ( -0.10921E+01/electron)
hartree energy : 0.5751631890E+03 ( 0.15545E+02/electron)
exc-corr energy : -0.3684160618E+02 ( -0.99572E+00/electron)
ion-ion energy : 0.4615274510E+03 ( 0.23076E+02/ion)
kinetic (planewave) : 0.1006933003E+03 ( 0.27214E+01/electron)
V_local (planewave) : -0.1238384595E+04 ( -0.33470E+02/electron)
V_nl (planewave) : -0.5191584034E+01 ( -0.14031E+00/electron)
V_Coul (planewave) : 0.1150326378E+04 ( 0.31090E+02/electron)
V_xc. (planewave) : -0.4785266890E+02 ( -0.12933E+01/electron)
Virial Coefficient : -0.1401309414E+01
orbital energies:
-0.2496005E+00 ( -6.792eV)
-0.2571925E+00 ( -6.999eV)
-0.2601296E+00 ( -7.079eV)
-0.2738034E+00 ( -7.451eV)
-0.2799674E+00 ( -7.618eV)
-0.2891917E+00 ( -7.869eV)
-0.2948930E+00 ( -8.025eV)
-0.2977278E+00 ( -8.102eV)
-0.3389523E+00 ( -9.223eV)
-0.3392495E+00 ( -9.232eV)
-0.3791099E+00 ( -10.316eV)
-0.3933525E+00 ( -10.704eV)
-0.4159002E+00 ( -11.317eV)
-0.4198385E+00 ( -11.424eV)
-0.4438430E+00 ( -12.078eV)
-0.4607988E+00 ( -12.539eV)
-0.4661989E+00 ( -12.686eV)
-0.4705115E+00 ( -12.803eV)
-0.4867556E+00 ( -13.245eV)
-0.4939493E+00 ( -13.441eV)
-0.4986761E+00 ( -13.570eV)
-0.5112013E+00 ( -13.911eV)
-0.5134801E+00 ( -13.973eV)
-0.5350452E+00 ( -14.559eV)
-0.5481043E+00 ( -14.915eV)
-0.5937539E+00 ( -16.157eV)
-0.6393372E+00 ( -17.397eV)
-0.6687014E+00 ( -18.196eV)
-0.7059654E+00 ( -19.210eV)
-0.7495113E+00 ( -20.395eV)
-0.7769957E+00 ( -21.143eV)
-0.8478973E+00 ( -23.073eV)
-0.9818456E+00 ( -26.718eV)
-0.9880480E+00 ( -26.886eV)
-0.1038108E+01 ( -28.249eV)
-0.1145321E+01 ( -31.166eV)
-0.1151627E+01 ( -31.338eV)
Total PSPW energy : -0.1430338446E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0228, -0.0064, 0.0004 )
spin down ( -0.0228, -0.0064, 0.0004 )
total ( -0.0228, -0.0064, 0.0004 )
ionic ( -0.0139, -0.0401, 0.0036 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.6628, -2.4954, 0.2318 ) au
|mu| = 2.5923 au, 6.5885 Debye
Translation force removed: ( 0.00002 0.00001 -0.00002)
============= Ion Gradients =================
Ion Forces:
1 C ( -0.000034 0.000047 -0.000035 )
2 C ( 0.000011 -0.000042 -0.000070 )
3 C ( 0.000068 0.000048 0.000156 )
4 C ( 0.000002 -0.000039 -0.000090 )
5 C ( 0.000009 -0.000007 0.000005 )
6 C ( 0.000026 0.000044 0.000016 )
7 N ( 0.000035 0.000035 0.000089 )
8 O ( -0.000009 -0.000025 -0.000179 )
9 O ( -0.000021 0.000005 0.000090 )
10 N ( -0.000039 -0.000029 0.000008 )
11 O ( 0.000019 0.000003 -0.000074 )
12 O ( 0.000040 -0.000017 -0.000068 )
13 O ( -0.000047 0.000007 0.000228 )
14 C ( -0.000055 -0.000020 -0.000108 )
15 H ( 0.000015 -0.000012 -0.000050 )
16 H ( 0.000000 -0.000012 -0.000000 )
17 H ( -0.000012 0.000017 0.000032 )
18 H ( 0.000024 -0.000002 0.000037 )
19 H ( -0.000011 0.000002 0.000048 )
20 H ( -0.000006 0.000004 0.000021 )
C.O.M. ( 0.000000 0.000000 -0.000000 )
===============================================
|F| = 0.447738E-03
|F|/nion = 0.223869E-04
max|Fatom|= 0.232745E-03 ( 0.012eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C7H6N2O5-90424.movecs
== Timing ==
cputime in seconds
prologue : 0.210718E+02
main loop : 0.316616E+02
epilogue : 0.881297E+01
total : 0.615464E+02
cputime/step: 0.102134E+01 ( 31 evalulations, 13 linesearches)
Time spent doing total step percent
total time : 0.615786E+02 0.198641E+01 100.0 %
i/o time : 0.101394E+02 0.327079E+00 16.5 %
FFTs : 0.654193E+01 0.211030E+00 10.6 %
dot products : 0.200413E+01 0.646493E-01 3.3 %
geodesic : 0.313959E+01 0.101277E+00 5.1 %
ffm_dgemm : 0.527869E+00 0.170280E-01 0.9 %
fmf_dgemm : 0.264724E+01 0.853948E-01 4.3 %
mmm_dgemm : 0.340798E-01 0.109935E-02 0.1 %
m_diagonalize : 0.194228E-01 0.626541E-03 0.0 %
exchange correlation : 0.296946E+01 0.957889E-01 4.8 %
local pseudopotentials : 0.103636E+01 0.334309E-01 1.7 %
non-local pseudopotentials : 0.435128E+01 0.140364E+00 7.1 %
structure factors : 0.763853E-01 0.246404E-02 0.1 %
phase factors : 0.190019E-03 0.612963E-05 0.0 %
masking and packing : 0.266556E+01 0.859857E-01 4.3 %
queue fft : 0.120100E+02 0.387420E+00 19.5 %
queue fft (serial) : 0.598928E+01 0.193202E+00 9.7 %
queue fft (message passing): 0.578342E+01 0.186562E+00 9.4 %
non-local psp FFM : 0.126801E+01 0.409036E-01 2.1 %
non-local psp FMF : 0.275033E+01 0.887202E-01 4.5 %
non-local psp FFM A : 0.546838E-01 0.176399E-02 0.1 %
non-local psp FFM B : 0.103376E+01 0.333471E-01 1.7 %
>>> JOB COMPLETED AT Mon Nov 5 09:29:13 2018 <<<
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 16 -143.03384465 -4.0D-07 0.00010 0.00003 0.00069 0.00361 3244.6
ok ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.40705 0.00009
2 Stretch 1 6 1.39593 -0.00003
3 Stretch 1 13 1.33350 -0.00008
4 Stretch 2 3 1.37314 -0.00004
5 Stretch 2 10 1.47060 0.00002
6 Stretch 3 4 1.37923 0.00003
7 Stretch 3 15 1.07141 0.00001
8 Stretch 4 5 1.38174 0.00001
9 Stretch 4 7 1.46554 -0.00001
10 Stretch 5 6 1.37657 -0.00001
11 Stretch 5 16 1.07141 0.00000
12 Stretch 6 17 1.07066 0.00002
13 Stretch 7 8 1.22978 0.00000
14 Stretch 7 9 1.22849 -0.00002
15 Stretch 10 11 1.22759 0.00004
16 Stretch 10 12 1.22479 -0.00003
17 Stretch 13 14 1.42706 -0.00001
18 Stretch 14 18 1.07679 0.00002
19 Stretch 14 19 1.08328 -0.00002
20 Stretch 14 20 1.08306 0.00000
21 Bend 1 2 3 121.56676 -0.00002
22 Bend 1 2 10 121.09049 0.00005
23 Bend 1 6 5 120.87027 -0.00001
24 Bend 1 6 17 119.87967 0.00001
25 Bend 1 13 14 118.70363 -0.00001
26 Bend 2 1 6 117.75242 0.00001
27 Bend 2 1 13 118.04858 0.00003
28 Bend 2 3 4 118.94916 -0.00001
29 Bend 2 3 15 120.34809 -0.00000
30 Bend 2 10 11 116.88981 -0.00003
31 Bend 2 10 12 117.25364 0.00005
32 Bend 3 2 10 117.33872 -0.00004
33 Bend 3 4 5 121.11727 0.00001
34 Bend 3 4 7 119.34872 0.00003
35 Bend 4 3 15 120.70130 0.00001
36 Bend 4 5 6 119.70952 0.00002
37 Bend 4 5 16 119.20949 -0.00001
38 Bend 4 7 8 117.29433 -0.00001
39 Bend 4 7 9 117.61142 0.00002
40 Bend 5 4 7 119.53401 -0.00004
41 Bend 5 6 17 119.25004 0.00000
42 Bend 6 1 13 124.16998 -0.00004
43 Bend 6 5 16 121.07995 -0.00000
44 Bend 8 7 9 125.09425 -0.00001
45 Bend 11 10 12 125.83492 -0.00002
46 Bend 13 14 18 105.23036 -0.00002
47 Bend 13 14 19 111.11665 0.00001
48 Bend 13 14 20 110.90086 0.00000
49 Bend 18 14 19 109.75900 0.00002
50 Bend 18 14 20 109.63500 -0.00000
51 Bend 19 14 20 110.08749 -0.00001
52 Torsion 1 2 3 4 2.17642 -0.00006
53 Torsion 1 2 3 15 -178.25902 -0.00000
54 Torsion 1 2 10 11 140.38821 -0.00004
55 Torsion 1 2 10 12 -41.20350 0.00002
56 Torsion 1 6 5 4 1.05673 -0.00003
57 Torsion 1 6 5 16 -179.31726 -0.00001
58 Torsion 1 13 14 18 -179.53361 0.00000
59 Torsion 1 13 14 19 61.73261 -0.00000
60 Torsion 1 13 14 20 -61.05959 -0.00001
61 Torsion 2 1 6 5 -0.42020 -0.00000
62 Torsion 2 1 6 17 179.53533 -0.00001
63 Torsion 2 1 13 14 -179.25349 0.00005
64 Torsion 2 3 4 5 -1.51781 0.00002
65 Torsion 2 3 4 7 178.47427 0.00002
66 Torsion 3 2 1 6 -1.22003 0.00005
67 Torsion 3 2 1 13 176.90305 0.00004
68 Torsion 3 2 10 11 -40.33147 -0.00002
69 Torsion 3 2 10 12 138.07682 0.00003
70 Torsion 3 4 5 6 -0.07961 0.00002
71 Torsion 3 4 5 16 -179.71265 -0.00000
72 Torsion 3 4 7 8 -179.52486 -0.00010
73 Torsion 3 4 7 9 0.47857 -0.00006
74 Torsion 4 3 2 10 -177.10025 -0.00007
75 Torsion 4 5 6 17 -178.89908 -0.00002
76 Torsion 5 4 3 15 178.91921 -0.00003
77 Torsion 5 4 7 8 0.46735 -0.00009
78 Torsion 5 4 7 9 -179.52922 -0.00005
79 Torsion 5 6 1 13 -178.41807 0.00000
80 Torsion 6 1 2 10 178.02964 0.00007
81 Torsion 6 1 13 14 -1.26111 0.00005
82 Torsion 6 5 4 7 179.92832 0.00002
83 Torsion 7 4 3 15 -1.08870 -0.00003
84 Torsion 7 4 5 16 0.29528 -0.00000
85 Torsion 10 2 1 13 -3.84727 0.00006
86 Torsion 10 2 3 15 2.46431 -0.00002
87 Torsion 13 1 6 17 1.53747 -0.00000
88 Torsion 16 5 6 17 0.72693 -0.00000
Forcing step in negative mode 1 eval=-7.1D-02 grad= 1.8D-04 step=-9.0D-03
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
****************************************************
* *
* 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 Nov 5 09:29:13 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C7H6N2O5-90424.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: 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
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 7 N : 2 O : 5 H : 6
number of electrons: spin up= 37 ( 37 per task) down= 37 ( 37 per task) (Fourier space)
number of orbitals : spin up= 37 ( 37 per task) down= 37 ( 37 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -11.991 -26.734 2.940 >
a2=< -24.285 10.932 0.359 >
a3=< 0.937 1.506 17.518 >
reciprocal: b1=< -0.087 -0.194 0.021 >
b2=< -0.215 0.097 0.003 >
b3=< 0.019 0.031 0.355 >
lattice: a= 29.448 b= 26.635 c= 17.608
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 13810.4
density cutoff=100.000 fft=140x126x 80( 329851 waves 10307 per task)
wavefnc cutoff= 50.000 fft=140x126x 80( 116575 waves 3642 per task)
technical parameters:
time step= 5.80 fictitious 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 Nov 5 09:29:34 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1430337894E+03 -0.19209E-04 0.13949E-02
20 -0.1430338406E+03 -0.10715E-05 0.15800E-05
30 -0.1430338441E+03 -0.89546E-07 0.30716E-06
40 -0.1430338442E+03 -0.73539E-07 0.64950E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Mon Nov 5 09:30:44 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 37.00000 down= 37.00000 (real space)
total energy : -0.1430338442E+03 ( -0.71517E+01/ion)
total orbital energy: -0.4040852350E+02 ( -0.10921E+01/electron)
hartree energy : 0.5751660432E+03 ( 0.15545E+02/electron)
exc-corr energy : -0.3684119479E+02 ( -0.99571E+00/electron)
ion-ion energy : 0.4615297865E+03 ( 0.23076E+02/ion)
kinetic (planewave) : 0.1006915385E+03 ( 0.27214E+01/electron)
V_local (planewave) : -0.1238388804E+04 ( -0.33470E+02/electron)
V_nl (planewave) : -0.5191213099E+01 ( -0.14030E+00/electron)
V_Coul (planewave) : 0.1150332086E+04 ( 0.31090E+02/electron)
V_xc. (planewave) : -0.4785213082E+02 ( -0.12933E+01/electron)
Virial Coefficient : -0.1401310022E+01
orbital energies:
-0.2495982E+00 ( -6.792eV)
-0.2572226E+00 ( -6.999eV)
-0.2601442E+00 ( -7.079eV)
-0.2738062E+00 ( -7.451eV)
-0.2799425E+00 ( -7.618eV)
-0.2891968E+00 ( -7.870eV)
-0.2949244E+00 ( -8.025eV)
-0.2977306E+00 ( -8.102eV)
-0.3388168E+00 ( -9.220eV)
-0.3393255E+00 ( -9.234eV)
-0.3790935E+00 ( -10.316eV)
-0.3933197E+00 ( -10.703eV)
-0.4159037E+00 ( -11.317eV)
-0.4198290E+00 ( -11.424eV)
-0.4438319E+00 ( -12.077eV)
-0.4607906E+00 ( -12.539eV)
-0.4661797E+00 ( -12.685eV)
-0.4705351E+00 ( -12.804eV)
-0.4867309E+00 ( -13.245eV)
-0.4939349E+00 ( -13.441eV)
-0.4986642E+00 ( -13.569eV)
-0.5112029E+00 ( -13.911eV)
-0.5134751E+00 ( -13.972eV)
-0.5350434E+00 ( -14.559eV)
-0.5481080E+00 ( -14.915eV)
-0.5937378E+00 ( -16.157eV)
-0.6393309E+00 ( -17.397eV)
-0.6687165E+00 ( -18.197eV)
-0.7059542E+00 ( -19.210eV)
-0.7495067E+00 ( -20.395eV)
-0.7769968E+00 ( -21.143eV)
-0.8478649E+00 ( -23.072eV)
-0.9818111E+00 ( -26.717eV)
-0.9880794E+00 ( -26.887eV)
-0.1038089E+01 ( -28.248eV)
-0.1145246E+01 ( -31.164eV)
-0.1151578E+01 ( -31.336eV)
Total PSPW energy : -0.1430338442E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0227, -0.0065, 0.0007 )
spin down ( -0.0227, -0.0065, 0.0007 )
total ( -0.0227, -0.0065, 0.0007 )
ionic ( -0.0137, -0.0402, 0.0038 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.6619, -2.4945, 0.2306 ) au
|mu| = 2.5911 au, 6.5857 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C7H6N2O5-90424.movecs
== Timing ==
cputime in seconds
prologue : 0.210384E+02
main loop : 0.702019E+02
epilogue : 0.767867E+01
total : 0.989190E+02
cputime/step: 0.988759E+00 ( 71 evalulations, 31 linesearches)
Time spent doing total step percent
total time : 0.989514E+02 0.139368E+01 100.0 %
i/o time : 0.899317E+01 0.126664E+00 9.1 %
FFTs : 0.147959E+02 0.208393E+00 15.0 %
dot products : 0.437320E+01 0.615944E-01 4.4 %
geodesic : 0.766463E+01 0.107953E+00 7.7 %
ffm_dgemm : 0.140384E+01 0.197724E-01 1.4 %
fmf_dgemm : 0.630473E+01 0.887989E-01 6.4 %
mmm_dgemm : 0.940177E-01 0.132419E-02 0.1 %
m_diagonalize : 0.443704E-01 0.624935E-03 0.0 %
exchange correlation : 0.675980E+01 0.952084E-01 6.8 %
local pseudopotentials : 0.428688E+00 0.603786E-02 0.4 %
non-local pseudopotentials : 0.949225E+01 0.133694E+00 9.6 %
structure factors : 0.170377E+00 0.239968E-02 0.2 %
phase factors : 0.188111E-03 0.264945E-05 0.0 %
masking and packing : 0.618442E+01 0.871046E-01 6.2 %
queue fft : 0.274224E+02 0.386231E+00 27.7 %
queue fft (serial) : 0.137324E+02 0.193414E+00 13.9 %
queue fft (message passing): 0.131146E+02 0.184713E+00 13.3 %
non-local psp FFM : 0.290953E+01 0.409793E-01 2.9 %
non-local psp FMF : 0.632990E+01 0.891535E-01 6.4 %
non-local psp FFM A : 0.116250E+00 0.163732E-02 0.1 %
non-local psp FFM B : 0.235588E+01 0.331814E-01 2.4 %
>>> JOB COMPLETED AT Mon Nov 5 09:30:52 2018 <<<
Line search:
step= 1.00 grad=-4.9D-06 hess= 5.4D-06 energy= -143.033844 mode=bracket
new step= 0.45 predicted energy= -143.033846
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 17
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.28802249 -1.34070206 0.14108954
2 C 6.0000 -0.86700804 -0.06086598 0.05967354
3 C 6.0000 -0.09735186 1.07004376 -0.06062571
4 C 6.0000 1.27290798 0.93873570 -0.14807456
5 C 6.0000 1.87667397 -0.30256278 -0.08566547
6 C 6.0000 1.10309518 -1.43060449 0.06881635
7 N 7.0000 2.10048921 2.13744464 -0.30924030
8 O 8.0000 3.31669492 1.97607089 -0.39426948
9 O 8.0000 1.52755443 3.22351889 -0.34827667
10 N 7.0000 -2.32671228 0.11484974 0.08430062
11 O 8.0000 -2.76067223 1.06852869 0.72391959
12 O 8.0000 -2.99804622 -0.68318705 -0.55820006
13 O 8.0000 -1.09748043 -2.38508016 0.32068728
14 C 6.0000 -0.52374820 -3.68799620 0.41950546
15 H 1.0000 -0.55743570 2.03714880 -0.09252707
16 H 1.0000 2.94400760 -0.36855577 -0.15203448
17 H 1.0000 1.57978419 -2.38702487 0.13503384
18 H 1.0000 -1.35849830 -4.35553040 0.55027008
19 H 1.0000 0.13888911 -3.75884675 1.27366678
20 H 1.0000 0.00958753 -3.94518431 -0.48737482
Atomic Mass
-----------
C 12.000000
N 14.003070
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 888.1404240934
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.1200807798 -0.5609368348 -0.0535612919
****************************************************
* *
* 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 Nov 5 09:30:53 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C7H6N2O5-90424.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: 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
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 7 N : 2 O : 5 H : 6
number of electrons: spin up= 37 ( 37 per task) down= 37 ( 37 per task) (Fourier space)
number of orbitals : spin up= 37 ( 37 per task) down= 37 ( 37 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -11.991 -26.734 2.940 >
a2=< -24.285 10.932 0.359 >
a3=< 0.937 1.506 17.518 >
reciprocal: b1=< -0.087 -0.194 0.021 >
b2=< -0.215 0.097 0.003 >
b3=< 0.019 0.031 0.355 >
lattice: a= 29.448 b= 26.635 c= 17.608
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 13810.4
density cutoff=100.000 fft=140x126x 80( 329851 waves 10307 per task)
wavefnc cutoff= 50.000 fft=140x126x 80( 116575 waves 3642 per task)
technical parameters:
time step= 5.80 fictitious 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 Nov 5 09:31:14 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1430338283E+03 -0.58696E-05 0.41617E-03
20 -0.1430338441E+03 -0.30466E-06 0.46286E-06
30 -0.1430338448E+03 -0.98955E-07 0.22345E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Mon Nov 5 09:32:08 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 37.00000 down= 37.00000 (real space)
total energy : -0.1430338448E+03 ( -0.71517E+01/ion)
total orbital energy: -0.4040888217E+02 ( -0.10921E+01/electron)
hartree energy : 0.5751644714E+03 ( 0.15545E+02/electron)
exc-corr energy : -0.3684141795E+02 ( -0.99571E+00/electron)
ion-ion energy : 0.4615285038E+03 ( 0.23076E+02/ion)
kinetic (planewave) : 0.1006924821E+03 ( 0.27214E+01/electron)
V_local (planewave) : -0.1238386484E+04 ( -0.33470E+02/electron)
V_nl (planewave) : -0.5191400570E+01 ( -0.14031E+00/electron)
V_Coul (planewave) : 0.1150328943E+04 ( 0.31090E+02/electron)
V_xc. (planewave) : -0.4785242288E+02 ( -0.12933E+01/electron)
Virial Coefficient : -0.1401309823E+01
orbital energies:
-0.2496006E+00 ( -6.792eV)
-0.2572038E+00 ( -6.999eV)
-0.2601366E+00 ( -7.079eV)
-0.2738037E+00 ( -7.451eV)
-0.2799546E+00 ( -7.618eV)
-0.2891918E+00 ( -7.869eV)
-0.2949073E+00 ( -8.025eV)
-0.2977282E+00 ( -8.102eV)
-0.3388944E+00 ( -9.222eV)
-0.3392842E+00 ( -9.232eV)
-0.3791031E+00 ( -10.316eV)
-0.3933391E+00 ( -10.703eV)
-0.4159034E+00 ( -11.317eV)
-0.4198350E+00 ( -11.424eV)
-0.4438387E+00 ( -12.078eV)
-0.4607941E+00 ( -12.539eV)
-0.4661933E+00 ( -12.686eV)
-0.4705217E+00 ( -12.804eV)
-0.4867446E+00 ( -13.245eV)
-0.4939429E+00 ( -13.441eV)
-0.4986676E+00 ( -13.570eV)
-0.5112011E+00 ( -13.911eV)
-0.5134779E+00 ( -13.973eV)
-0.5350457E+00 ( -14.559eV)
-0.5481060E+00 ( -14.915eV)
-0.5937475E+00 ( -16.157eV)
-0.6393351E+00 ( -17.397eV)
-0.6687078E+00 ( -18.197eV)
-0.7059618E+00 ( -19.210eV)
-0.7495103E+00 ( -20.395eV)
-0.7769961E+00 ( -21.143eV)
-0.8478829E+00 ( -23.072eV)
-0.9818268E+00 ( -26.717eV)
-0.9880626E+00 ( -26.887eV)
-0.1038102E+01 ( -28.248eV)
-0.1145283E+01 ( -31.165eV)
-0.1151605E+01 ( -31.337eV)
Total PSPW energy : -0.1430338448E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0227, -0.0065, 0.0006 )
spin down ( -0.0227, -0.0065, 0.0006 )
total ( -0.0227, -0.0065, 0.0006 )
ionic ( -0.0138, -0.0402, 0.0037 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.6624, -2.4952, 0.2313 ) au
|mu| = 2.5920 au, 6.5878 Debye
Translation force removed: ( 0.00002 0.00001 -0.00002)
============= Ion Gradients =================
Ion Forces:
1 C ( 0.000014 0.000016 -0.000009 )
2 C ( 0.000098 -0.000041 -0.000049 )
3 C ( 0.000063 -0.000045 0.000174 )
4 C ( -0.000062 -0.000060 -0.000150 )
5 C ( 0.000091 0.000076 0.000032 )
6 C ( 0.000037 -0.000008 0.000012 )
7 N ( -0.000020 0.000075 0.000092 )
8 O ( -0.000069 -0.000022 -0.000091 )
9 O ( 0.000010 -0.000008 0.000033 )
10 N ( -0.000020 -0.000081 -0.000083 )
11 O ( 0.000027 -0.000041 -0.000063 )
12 O ( -0.000012 0.000125 -0.000005 )
13 O ( -0.000086 0.000004 0.000093 )
14 C ( -0.000025 -0.000005 0.000020 )
15 H ( 0.000027 -0.000049 -0.000046 )
16 H ( 0.000008 -0.000024 -0.000013 )
17 H ( 0.000010 0.000036 0.000014 )
18 H ( 0.000028 0.000009 0.000026 )
19 H ( -0.000055 0.000015 0.000008 )
20 H ( 0.000003 -0.000009 0.000034 )
C.O.M. ( 0.000000 0.000000 -0.000000 )
===============================================
|F| = 0.439550E-03
|F|/nion = 0.219775E-04
max|Fatom|= 0.190324E-03 ( 0.010eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C7H6N2O5-90424.movecs
== Timing ==
cputime in seconds
prologue : 0.210566E+02
main loop : 0.551802E+02
epilogue : 0.861217E+01
total : 0.848490E+02
cputime/step: 0.100328E+01 ( 55 evalulations, 24 linesearches)
Time spent doing total step percent
total time : 0.848806E+02 0.154328E+01 100.0 %
i/o time : 0.994016E+01 0.180730E+00 11.7 %
FFTs : 0.114847E+02 0.208813E+00 13.5 %
dot products : 0.347989E+01 0.632707E-01 4.1 %
geodesic : 0.584499E+01 0.106273E+00 6.9 %
ffm_dgemm : 0.101522E+01 0.184585E-01 1.2 %
fmf_dgemm : 0.488119E+01 0.887489E-01 5.8 %
mmm_dgemm : 0.629032E-01 0.114369E-02 0.1 %
m_diagonalize : 0.349426E-01 0.635320E-03 0.0 %
exchange correlation : 0.523423E+01 0.951678E-01 6.2 %
local pseudopotentials : 0.101112E+01 0.183840E-01 1.2 %
non-local pseudopotentials : 0.759062E+01 0.138011E+00 8.9 %
structure factors : 0.138494E+00 0.251807E-02 0.2 %
phase factors : 0.149249E-03 0.271362E-05 0.0 %
masking and packing : 0.481218E+01 0.874941E-01 5.7 %
queue fft : 0.212369E+02 0.386126E+00 25.0 %
queue fft (serial) : 0.106415E+02 0.193482E+00 12.5 %
queue fft (message passing): 0.101512E+02 0.184567E+00 12.0 %
non-local psp FFM : 0.224973E+01 0.409041E-01 2.7 %
non-local psp FMF : 0.491291E+01 0.893256E-01 5.8 %
non-local psp FFM A : 0.910285E-01 0.165506E-02 0.1 %
non-local psp FFM B : 0.182741E+01 0.332256E-01 2.2 %
>>> JOB COMPLETED AT Mon Nov 5 09:32:18 2018 <<<
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 17 -143.03384478 -1.3D-07 0.00013 0.00005 0.00132 0.00725 3429.7
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 1.40707 0.00010
2 Stretch 1 6 1.39589 -0.00009
3 Stretch 1 13 1.33349 -0.00009
4 Stretch 2 3 1.37324 0.00008
5 Stretch 2 10 1.47045 -0.00001
6 Stretch 3 4 1.37931 0.00013
7 Stretch 3 15 1.07144 0.00005
8 Stretch 4 5 1.38176 0.00000
9 Stretch 4 7 1.46553 0.00001
10 Stretch 5 6 1.37651 -0.00006
11 Stretch 5 16 1.07143 -0.00001
12 Stretch 6 17 1.07068 0.00003
13 Stretch 7 8 1.22981 0.00007
14 Stretch 7 9 1.22855 0.00001
15 Stretch 10 11 1.22757 0.00007
16 Stretch 10 12 1.22489 0.00008
17 Stretch 13 14 1.42707 0.00003
18 Stretch 14 18 1.07681 0.00003
19 Stretch 14 19 1.08337 0.00004
20 Stretch 14 20 1.08306 0.00001
21 Bend 1 2 3 121.56814 -0.00005
22 Bend 1 2 10 121.07780 -0.00003
23 Bend 1 6 5 120.87030 0.00004
24 Bend 1 6 17 119.86959 -0.00003
25 Bend 1 13 14 118.70735 -0.00006
26 Bend 2 1 6 117.75311 0.00005
27 Bend 2 1 13 118.05935 0.00008
28 Bend 2 3 4 118.94323 -0.00009
29 Bend 2 3 15 120.34975 0.00004
30 Bend 2 10 11 116.90352 0.00003
31 Bend 2 10 12 117.22150 -0.00006
32 Bend 3 2 10 117.35015 0.00009
33 Bend 3 4 5 121.11420 -0.00002
34 Bend 3 4 7 119.34709 0.00009
35 Bend 4 3 15 120.70570 0.00004
36 Bend 4 5 6 119.71586 0.00006
37 Bend 4 5 16 119.19738 -0.00004
38 Bend 4 7 8 117.30505 0.00001
39 Bend 4 7 9 117.59556 -0.00000
40 Bend 5 4 7 119.53871 -0.00007
41 Bend 5 6 17 119.26008 -0.00001
42 Bend 6 1 13 124.15798 -0.00013
43 Bend 6 5 16 121.08542 -0.00002
44 Bend 8 7 9 125.09939 -0.00001
45 Bend 11 10 12 125.85292 0.00003
46 Bend 13 14 18 105.23248 -0.00001
47 Bend 13 14 19 111.11282 0.00002
48 Bend 13 14 20 110.90374 -0.00001
49 Bend 18 14 19 109.74684 0.00001
50 Bend 18 14 20 109.64635 0.00000
51 Bend 19 14 20 110.08725 -0.00001
52 Torsion 1 2 3 4 2.19097 -0.00005
53 Torsion 1 2 3 15 -178.22403 -0.00001
54 Torsion 1 2 10 11 140.38560 -0.00000
55 Torsion 1 2 10 12 -41.22166 0.00004
56 Torsion 1 6 5 4 1.08493 -0.00002
57 Torsion 1 6 5 16 -179.34056 -0.00001
58 Torsion 1 13 14 18 -179.50119 0.00000
59 Torsion 1 13 14 19 61.78029 -0.00002
60 Torsion 1 13 14 20 -61.01095 -0.00001
61 Torsion 2 1 6 5 -0.41342 0.00000
62 Torsion 2 1 6 17 179.51417 -0.00000
63 Torsion 2 1 13 14 -179.34009 -0.00003
64 Torsion 2 3 4 5 -1.49610 0.00002
65 Torsion 2 3 4 7 178.53319 0.00001
66 Torsion 3 2 1 6 -1.24859 0.00003
67 Torsion 3 2 1 13 176.85683 0.00004
68 Torsion 3 2 10 11 -40.32236 -0.00001
69 Torsion 3 2 10 12 138.07038 0.00004
70 Torsion 3 4 5 6 -0.12261 0.00001
71 Torsion 3 4 5 16 -179.70519 -0.00000
72 Torsion 3 4 7 8 -179.41571 -0.00005
73 Torsion 3 4 7 9 0.61833 -0.00002
74 Torsion 4 3 2 10 -177.09737 -0.00005
75 Torsion 4 5 6 17 -178.84309 -0.00002
76 Torsion 5 4 3 15 178.92043 -0.00002
77 Torsion 5 4 7 8 0.61312 -0.00006
78 Torsion 5 4 7 9 -179.35284 -0.00003
79 Torsion 5 6 1 13 -178.39293 -0.00001
80 Torsion 6 1 2 10 178.01338 0.00003
81 Torsion 6 1 13 14 -1.36631 -0.00002
82 Torsion 6 5 4 7 179.84804 0.00002
83 Torsion 7 4 3 15 -1.05028 -0.00003
84 Torsion 7 4 5 16 0.26546 0.00001
85 Torsion 10 2 1 13 -3.88121 0.00004
86 Torsion 10 2 3 15 2.48762 -0.00001
87 Torsion 13 1 6 17 1.53466 -0.00002
88 Torsion 16 5 6 17 0.73142 -0.00000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
****************************************************
* *
* 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 Nov 5 09:32:18 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C7H6N2O5-90424.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: 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
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 7 N : 2 O : 5 H : 6
number of electrons: spin up= 37 ( 37 per task) down= 37 ( 37 per task) (Fourier space)
number of orbitals : spin up= 37 ( 37 per task) down= 37 ( 37 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -11.991 -26.734 2.940 >
a2=< -24.285 10.932 0.359 >
a3=< 0.937 1.506 17.518 >
reciprocal: b1=< -0.087 -0.194 0.021 >
b2=< -0.215 0.097 0.003 >
b3=< 0.019 0.031 0.355 >
lattice: a= 29.448 b= 26.635 c= 17.608
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 13810.4
density cutoff=100.000 fft=140x126x 80( 329851 waves 10307 per task)
wavefnc cutoff= 50.000 fft=140x126x 80( 116575 waves 3642 per task)
technical parameters:
time step= 5.80 fictitious 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 Nov 5 09:32:39 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1430338315E+03 -0.52563E-05 0.36859E-03
20 -0.1430338449E+03 -0.24666E-06 0.40045E-06
30 -0.1430338454E+03 -0.84035E-07 0.20045E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Mon Nov 5 09:33:33 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 37.00000 down= 37.00000 (real space)
total energy : -0.1430338454E+03 ( -0.71517E+01/ion)
total orbital energy: -0.4040898447E+02 ( -0.10921E+01/electron)
hartree energy : 0.5751694353E+03 ( 0.15545E+02/electron)
exc-corr energy : -0.3684136267E+02 ( -0.99571E+00/electron)
ion-ion energy : 0.4615335852E+03 ( 0.23077E+02/ion)
kinetic (planewave) : 0.1006922871E+03 ( 0.27214E+01/electron)
V_local (planewave) : -0.1238396454E+04 ( -0.33470E+02/electron)
V_nl (planewave) : -0.5191335915E+01 ( -0.14031E+00/electron)
V_Coul (planewave) : 0.1150338871E+04 ( 0.31090E+02/electron)
V_xc. (planewave) : -0.4785235176E+02 ( -0.12933E+01/electron)
Virial Coefficient : -0.1401311616E+01
orbital energies:
-0.2495881E+00 ( -6.792eV)
-0.2572071E+00 ( -6.999eV)
-0.2601292E+00 ( -7.079eV)
-0.2738144E+00 ( -7.451eV)
-0.2799545E+00 ( -7.618eV)
-0.2891908E+00 ( -7.869eV)
-0.2949052E+00 ( -8.025eV)
-0.2977294E+00 ( -8.102eV)
-0.3388679E+00 ( -9.221eV)
-0.3393452E+00 ( -9.234eV)
-0.3791008E+00 ( -10.316eV)
-0.3933336E+00 ( -10.703eV)
-0.4159169E+00 ( -11.318eV)
-0.4198234E+00 ( -11.424eV)
-0.4438306E+00 ( -12.077eV)
-0.4607935E+00 ( -12.539eV)
-0.4662176E+00 ( -12.687eV)
-0.4705169E+00 ( -12.804eV)
-0.4867297E+00 ( -13.245eV)
-0.4939407E+00 ( -13.441eV)
-0.4986693E+00 ( -13.570eV)
-0.5112032E+00 ( -13.911eV)
-0.5134813E+00 ( -13.973eV)
-0.5350491E+00 ( -14.560eV)
-0.5481049E+00 ( -14.915eV)
-0.5937478E+00 ( -16.157eV)
-0.6393314E+00 ( -17.397eV)
-0.6687082E+00 ( -18.197eV)
-0.7059766E+00 ( -19.211eV)
-0.7495144E+00 ( -20.395eV)
-0.7770078E+00 ( -21.144eV)
-0.8478831E+00 ( -23.072eV)
-0.9818132E+00 ( -26.717eV)
-0.9880411E+00 ( -26.886eV)
-0.1038169E+01 ( -28.250eV)
-0.1145262E+01 ( -31.164eV)
-0.1151594E+01 ( -31.337eV)
Total PSPW energy : -0.1430338454E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0227, -0.0064, 0.0006 )
spin down ( -0.0227, -0.0064, 0.0006 )
total ( -0.0227, -0.0064, 0.0006 )
ionic ( -0.0138, -0.0401, 0.0037 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.6625, -2.4956, 0.2307 ) au
|mu| = 2.5924 au, 6.5887 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C7H6N2O5-90424.movecs
== Timing ==
cputime in seconds
prologue : 0.210406E+02
main loop : 0.542720E+02
epilogue : 0.880875E+01
total : 0.841214E+02
cputime/step: 0.986764E+00 ( 55 evalulations, 24 linesearches)
Time spent doing total step percent
total time : 0.841533E+02 0.153006E+01 100.0 %
i/o time : 0.101240E+02 0.184072E+00 12.0 %
FFTs : 0.114716E+02 0.208575E+00 13.6 %
dot products : 0.322224E+01 0.585862E-01 3.8 %
geodesic : 0.585097E+01 0.106381E+00 7.0 %
ffm_dgemm : 0.101718E+01 0.184942E-01 1.2 %
fmf_dgemm : 0.488125E+01 0.887501E-01 5.8 %
mmm_dgemm : 0.643456E-01 0.116992E-02 0.1 %
m_diagonalize : 0.350723E-01 0.637679E-03 0.0 %
exchange correlation : 0.523110E+01 0.951109E-01 6.2 %
local pseudopotentials : 0.447744E+00 0.814080E-02 0.5 %
non-local pseudopotentials : 0.735915E+01 0.133803E+00 8.7 %
structure factors : 0.133332E+00 0.242421E-02 0.2 %
phase factors : 0.152110E-03 0.276564E-05 0.0 %
masking and packing : 0.476335E+01 0.866064E-01 5.7 %
queue fft : 0.212081E+02 0.385603E+00 25.2 %
queue fft (serial) : 0.106336E+02 0.193338E+00 12.6 %
queue fft (message passing): 0.101339E+02 0.184252E+00 12.0 %
non-local psp FFM : 0.225216E+01 0.409483E-01 2.7 %
non-local psp FMF : 0.490932E+01 0.892603E-01 5.8 %
non-local psp FFM A : 0.907450E-01 0.164991E-02 0.1 %
non-local psp FFM B : 0.182857E+01 0.332467E-01 2.2 %
>>> JOB COMPLETED AT Mon Nov 5 09:33:42 2018 <<<
Line search:
step= 1.00 grad=-1.7D-06 hess= 1.0D-06 energy= -143.033845 mode=downhill
new step= 0.83 predicted energy= -143.033845
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 18
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.28778169 -1.34088297 0.14098913
2 C 6.0000 -0.86687977 -0.06115251 0.05928097
3 C 6.0000 -0.09731893 1.06978839 -0.06084316
4 C 6.0000 1.27290549 0.93861158 -0.14857612
5 C 6.0000 1.87686439 -0.30267969 -0.08666567
6 C 6.0000 1.10339284 -1.43077804 0.06833925
7 N 7.0000 2.10023683 2.13761528 -0.30863509
8 O 8.0000 3.31631690 1.97629992 -0.39565584
9 O 8.0000 1.52732107 3.22384604 -0.34449097
10 N 7.0000 -2.32652211 0.11469064 0.08358486
11 O 8.0000 -2.76045614 1.06840605 0.72322876
12 O 8.0000 -2.99796178 -0.68296418 -0.55929736
13 O 8.0000 -1.09743522 -2.38484022 0.32161484
14 C 6.0000 -0.52397278 -3.68783204 0.42005631
15 H 1.0000 -0.55750672 2.03685329 -0.09247419
16 H 1.0000 2.94424797 -0.36852446 -0.15316995
17 H 1.0000 1.58016763 -2.38715967 0.13498601
18 H 1.0000 -1.35883626 -4.35514409 0.55134167
19 H 1.0000 0.13889701 -3.75880916 1.27406746
20 H 1.0000 0.00902964 -3.94514391 -0.48700648
Atomic Mass
-----------
C 12.000000
N 14.003070
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 888.1487682704
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.1180355807 -0.5581442721 -0.0546648654
****************************************************
* *
* 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 Nov 5 09:33:42 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C7H6N2O5-90424.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: 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
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 7 N : 2 O : 5 H : 6
number of electrons: spin up= 37 ( 37 per task) down= 37 ( 37 per task) (Fourier space)
number of orbitals : spin up= 37 ( 37 per task) down= 37 ( 37 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -11.991 -26.734 2.940 >
a2=< -24.285 10.932 0.359 >
a3=< 0.937 1.506 17.518 >
reciprocal: b1=< -0.087 -0.194 0.021 >
b2=< -0.215 0.097 0.003 >
b3=< 0.019 0.031 0.355 >
lattice: a= 29.448 b= 26.635 c= 17.608
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 13810.4
density cutoff=100.000 fft=140x126x 80( 329851 waves 10307 per task)
wavefnc cutoff= 50.000 fft=140x126x 80( 116575 waves 3642 per task)
technical parameters:
time step= 5.80 fictitious 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 Nov 5 09:34:04 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1430338452E+03 -0.16985E-06 0.11253E-04
20 -0.1430338455E+03 -0.89049E-07 0.32720E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Mon Nov 5 09:34:32 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 37.00000 down= 37.00000 (real space)
total energy : -0.1430338455E+03 ( -0.71517E+01/ion)
total orbital energy: -0.4040901595E+02 ( -0.10921E+01/electron)
hartree energy : 0.5751685170E+03 ( 0.15545E+02/electron)
exc-corr energy : -0.3684137068E+02 ( -0.99571E+00/electron)
ion-ion energy : 0.4615326962E+03 ( 0.23077E+02/ion)
kinetic (planewave) : 0.1006923139E+03 ( 0.27214E+01/electron)
V_local (planewave) : -0.1238394656E+04 ( -0.33470E+02/electron)
V_nl (planewave) : -0.5191345483E+01 ( -0.14031E+00/electron)
V_Coul (planewave) : 0.1150337034E+04 ( 0.31090E+02/electron)
V_xc. (planewave) : -0.4785236195E+02 ( -0.12933E+01/electron)
Virial Coefficient : -0.1401311822E+01
orbital energies:
-0.2495914E+00 ( -6.792eV)
-0.2572057E+00 ( -6.999eV)
-0.2601327E+00 ( -7.079eV)
-0.2738144E+00 ( -7.451eV)
-0.2799559E+00 ( -7.618eV)
-0.2891905E+00 ( -7.869eV)
-0.2949102E+00 ( -8.025eV)
-0.2977290E+00 ( -8.102eV)
-0.3388724E+00 ( -9.221eV)
-0.3393339E+00 ( -9.234eV)
-0.3791005E+00 ( -10.316eV)
-0.3933344E+00 ( -10.703eV)
-0.4159111E+00 ( -11.318eV)
-0.4198255E+00 ( -11.424eV)
-0.4438320E+00 ( -12.077eV)
-0.4607933E+00 ( -12.539eV)
-0.4662130E+00 ( -12.686eV)
-0.4705204E+00 ( -12.804eV)
-0.4867359E+00 ( -13.245eV)
-0.4939426E+00 ( -13.441eV)
-0.4986682E+00 ( -13.570eV)
-0.5112027E+00 ( -13.911eV)
-0.5134826E+00 ( -13.973eV)
-0.5350491E+00 ( -14.560eV)
-0.5481064E+00 ( -14.915eV)
-0.5937475E+00 ( -16.157eV)
-0.6393302E+00 ( -17.397eV)
-0.6687110E+00 ( -18.197eV)
-0.7059734E+00 ( -19.211eV)
-0.7495126E+00 ( -20.395eV)
-0.7770071E+00 ( -21.144eV)
-0.8478837E+00 ( -23.072eV)
-0.9818147E+00 ( -26.717eV)
-0.9880501E+00 ( -26.886eV)
-0.1038157E+01 ( -28.250eV)
-0.1145265E+01 ( -31.164eV)
-0.1151602E+01 ( -31.337eV)
Total PSPW energy : -0.1430338455E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0227, -0.0064, 0.0006 )
spin down ( -0.0227, -0.0064, 0.0006 )
total ( -0.0227, -0.0064, 0.0006 )
ionic ( -0.0138, -0.0401, 0.0037 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.6623, -2.4954, 0.2308 ) au
|mu| = 2.5921 au, 6.5881 Debye
Translation force removed: ( 0.00002 0.00001 -0.00001)
============= Ion Gradients =================
Ion Forces:
1 C ( 0.000044 0.000096 -0.000000 )
2 C ( 0.000147 -0.000016 -0.000049 )
3 C ( 0.000068 -0.000027 0.000174 )
4 C ( -0.000030 -0.000075 -0.000104 )
5 C ( 0.000091 0.000101 0.000057 )
6 C ( 0.000020 -0.000018 -0.000001 )
7 N ( 0.000011 0.000087 0.000121 )
8 O ( -0.000093 0.000030 -0.000186 )
9 O ( -0.000050 -0.000022 0.000087 )
10 N ( -0.000091 -0.000069 -0.000075 )
11 O ( 0.000019 -0.000094 -0.000057 )
12 O ( 0.000041 0.000095 0.000000 )
13 O ( -0.000068 -0.000027 0.000017 )
14 C ( -0.000039 -0.000056 0.000060 )
15 H ( 0.000032 -0.000050 -0.000047 )
16 H ( -0.000018 -0.000020 -0.000034 )
17 H ( 0.000006 0.000042 -0.000016 )
18 H ( 0.000029 0.000006 0.000007 )
19 H ( -0.000028 0.000015 -0.000006 )
20 H ( -0.000048 -0.000001 0.000061 )
C.O.M. ( 0.000000 -0.000000 -0.000000 )
===============================================
|F| = 0.511342E-03
|F|/nion = 0.255671E-04
max|Fatom|= 0.210326E-03 ( 0.011eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C7H6N2O5-90424.movecs
== Timing ==
cputime in seconds
prologue : 0.210455E+02
main loop : 0.296352E+02
epilogue : 0.876619E+01
total : 0.594469E+02
cputime/step: 0.102190E+01 ( 29 evalulations, 12 linesearches)
Time spent doing total step percent
total time : 0.594786E+02 0.205099E+01 100.0 %
i/o time : 0.100840E+02 0.347723E+00 17.0 %
FFTs : 0.607990E+01 0.209652E+00 10.2 %
dot products : 0.193391E+01 0.666865E-01 3.3 %
geodesic : 0.291436E+01 0.100495E+00 4.9 %
ffm_dgemm : 0.503747E+00 0.173706E-01 0.8 %
fmf_dgemm : 0.244755E+01 0.843984E-01 4.1 %
mmm_dgemm : 0.311682E-01 0.107477E-02 0.1 %
m_diagonalize : 0.180290E-01 0.621689E-03 0.0 %
exchange correlation : 0.277465E+01 0.956777E-01 4.7 %
local pseudopotentials : 0.103905E+01 0.358293E-01 1.7 %
non-local pseudopotentials : 0.410918E+01 0.141696E+00 6.9 %
structure factors : 0.751804E-01 0.259243E-02 0.1 %
phase factors : 0.148295E-03 0.511363E-05 0.0 %
masking and packing : 0.259414E+01 0.894530E-01 4.4 %
queue fft : 0.112078E+02 0.386477E+00 18.8 %
queue fft (serial) : 0.559780E+01 0.193027E+00 9.4 %
queue fft (message passing): 0.537517E+01 0.185351E+00 9.0 %
non-local psp FFM : 0.119051E+01 0.410522E-01 2.0 %
non-local psp FMF : 0.258499E+01 0.891376E-01 4.3 %
non-local psp FFM A : 0.475555E-01 0.163985E-02 0.1 %
non-local psp FFM B : 0.961566E+00 0.331574E-01 1.6 %
>>> JOB COMPLETED AT Mon Nov 5 09:34:42 2018 <<<
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 18 -143.03384545 -6.8D-07 0.00021 0.00007 0.00126 0.00715 3573.6
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 1.40703 0.00015
2 Stretch 1 6 1.39597 -0.00008
3 Stretch 1 13 1.33342 -0.00018
4 Stretch 2 3 1.37320 0.00009
5 Stretch 2 10 1.47040 -0.00002
6 Stretch 3 4 1.37928 0.00014
7 Stretch 3 15 1.07144 0.00006
8 Stretch 4 5 1.38181 -0.00001
9 Stretch 4 7 1.46551 0.00000
10 Stretch 5 6 1.37655 -0.00010
11 Stretch 5 16 1.07148 0.00002
12 Stretch 6 17 1.07071 0.00004
13 Stretch 7 8 1.22982 0.00008
14 Stretch 7 9 1.22858 0.00000
15 Stretch 10 11 1.22761 0.00010
16 Stretch 10 12 1.22490 0.00009
17 Stretch 13 14 1.42700 0.00001
18 Stretch 14 18 1.07682 0.00002
19 Stretch 14 19 1.08341 0.00004
20 Stretch 14 20 1.08308 0.00007
21 Bend 1 2 3 121.56693 -0.00009
22 Bend 1 2 10 121.08927 0.00006
23 Bend 1 6 5 120.86712 0.00006
24 Bend 1 6 17 119.87040 -0.00004
25 Bend 1 13 14 118.69917 -0.00021
26 Bend 2 1 6 117.75609 0.00004
27 Bend 2 1 13 118.03690 0.00017
28 Bend 2 3 4 118.94509 -0.00009
29 Bend 2 3 15 120.34675 0.00004
30 Bend 2 10 11 116.89869 -0.00001
31 Bend 2 10 12 117.23221 -0.00001
32 Bend 3 2 10 117.34000 0.00003
33 Bend 3 4 5 121.11725 -0.00001
34 Bend 3 4 7 119.33835 0.00016
35 Bend 4 3 15 120.70681 0.00005
36 Bend 4 5 6 119.71116 0.00008
37 Bend 4 5 16 119.19801 -0.00005
38 Bend 4 7 8 117.29955 -0.00005
39 Bend 4 7 9 117.59930 0.00006
40 Bend 5 4 7 119.54437 -0.00015
41 Bend 5 6 17 119.26242 -0.00002
42 Bend 6 1 13 124.17679 -0.00021
43 Bend 6 5 16 121.08921 -0.00003
44 Bend 8 7 9 125.10113 -0.00001
45 Bend 11 10 12 125.84665 0.00001
46 Bend 13 14 18 105.23003 0.00000
47 Bend 13 14 19 111.10476 0.00001
48 Bend 13 14 20 110.91110 -0.00001
49 Bend 18 14 19 109.73426 0.00000
50 Bend 18 14 20 109.65894 0.00001
51 Bend 19 14 20 110.09019 -0.00001
52 Torsion 1 2 3 4 2.22703 -0.00006
53 Torsion 1 2 3 15 -178.19312 -0.00001
54 Torsion 1 2 10 11 140.37191 0.00000
55 Torsion 1 2 10 12 -41.24966 0.00003
56 Torsion 1 6 5 4 1.11554 -0.00003
57 Torsion 1 6 5 16 -179.35106 -0.00002
58 Torsion 1 13 14 18 -179.47465 0.00000
59 Torsion 1 13 14 19 61.82748 -0.00001
60 Torsion 1 13 14 20 -60.96706 0.00001
61 Torsion 2 1 6 5 -0.40747 -0.00000
62 Torsion 2 1 6 17 179.50069 -0.00001
63 Torsion 2 1 13 14 -179.37362 -0.00006
64 Torsion 2 3 4 5 -1.49413 0.00003
65 Torsion 2 3 4 7 178.57476 0.00003
66 Torsion 3 2 1 6 -1.28843 0.00005
67 Torsion 3 2 1 13 176.79661 0.00005
68 Torsion 3 2 10 11 -40.32702 0.00001
69 Torsion 3 2 10 12 138.05141 0.00004
70 Torsion 3 4 5 6 -0.15779 0.00002
71 Torsion 3 4 5 16 -179.70006 0.00001
72 Torsion 3 4 7 8 -179.32678 -0.00010
73 Torsion 3 4 7 9 0.72546 -0.00005
74 Torsion 4 3 2 10 -177.07048 -0.00007
75 Torsion 4 5 6 17 -178.79317 -0.00002
76 Torsion 5 4 3 15 178.92757 -0.00003
77 Torsion 5 4 7 8 0.74102 -0.00010
78 Torsion 5 4 7 9 -179.20674 -0.00005
79 Torsion 5 6 1 13 -178.36437 -0.00002
80 Torsion 6 1 2 10 177.98289 0.00005
81 Torsion 6 1 13 14 -1.42203 -0.00004
82 Torsion 6 5 4 7 179.77317 0.00001
83 Torsion 7 4 3 15 -1.00353 -0.00003
84 Torsion 7 4 5 16 0.23091 0.00000
85 Torsion 10 2 1 13 -3.93208 0.00006
86 Torsion 10 2 3 15 2.50937 -0.00001
87 Torsion 13 1 6 17 1.54379 -0.00003
88 Torsion 16 5 6 17 0.74023 -0.00001
Taking step in negative mode 1 eval=-3.9D-02 grad= 3.7D-04 step=-9.6D-03
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
****************************************************
* *
* 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 Nov 5 09:34:42 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C7H6N2O5-90424.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: 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
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 7 N : 2 O : 5 H : 6
number of electrons: spin up= 37 ( 37 per task) down= 37 ( 37 per task) (Fourier space)
number of orbitals : spin up= 37 ( 37 per task) down= 37 ( 37 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -11.991 -26.734 2.940 >
a2=< -24.285 10.932 0.359 >
a3=< 0.937 1.506 17.518 >
reciprocal: b1=< -0.087 -0.194 0.021 >
b2=< -0.215 0.097 0.003 >
b3=< 0.019 0.031 0.355 >
lattice: a= 29.448 b= 26.635 c= 17.608
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 13810.4
density cutoff=100.000 fft=140x126x 80( 329851 waves 10307 per task)
wavefnc cutoff= 50.000 fft=140x126x 80( 116575 waves 3642 per task)
technical parameters:
time step= 5.80 fictitious 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 Nov 5 09:35:03 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1430338042E+03 -0.16552E-04 0.82466E-03
20 -0.1430338434E+03 -0.61505E-06 0.19297E-05
30 -0.1430338450E+03 -0.90644E-07 0.42659E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Mon Nov 5 09:36:03 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 37.00000 down= 37.00000 (real space)
total energy : -0.1430338450E+03 ( -0.71517E+01/ion)
total orbital energy: -0.4040642910E+02 ( -0.10921E+01/electron)
hartree energy : 0.5751699273E+03 ( 0.15545E+02/electron)
exc-corr energy : -0.3684080720E+02 ( -0.99570E+00/electron)
ion-ion energy : 0.4615317138E+03 ( 0.23077E+02/ion)
kinetic (planewave) : 0.1006899020E+03 ( 0.27213E+01/electron)
V_local (planewave) : -0.1238393756E+04 ( -0.33470E+02/electron)
V_nl (planewave) : -0.5190824775E+01 ( -0.14029E+00/electron)
V_Coul (planewave) : 0.1150339855E+04 ( 0.31090E+02/electron)
V_xc. (planewave) : -0.4785160482E+02 ( -0.12933E+01/electron)
Virial Coefficient : -0.1401295743E+01
orbital energies:
-0.2495864E+00 ( -6.792eV)
-0.2572304E+00 ( -7.000eV)
-0.2600812E+00 ( -7.077eV)
-0.2737823E+00 ( -7.450eV)
-0.2799316E+00 ( -7.617eV)
-0.2891879E+00 ( -7.869eV)
-0.2948552E+00 ( -8.023eV)
-0.2977274E+00 ( -8.102eV)
-0.3388346E+00 ( -9.220eV)
-0.3392667E+00 ( -9.232eV)
-0.3790748E+00 ( -10.315eV)
-0.3933541E+00 ( -10.704eV)
-0.4160024E+00 ( -11.320eV)
-0.4198189E+00 ( -11.424eV)
-0.4437936E+00 ( -12.076eV)
-0.4607643E+00 ( -12.538eV)
-0.4661257E+00 ( -12.684eV)
-0.4704967E+00 ( -12.803eV)
-0.4866894E+00 ( -13.244eV)
-0.4939001E+00 ( -13.440eV)
-0.4986137E+00 ( -13.568eV)
-0.5111830E+00 ( -13.910eV)
-0.5134440E+00 ( -13.972eV)
-0.5350115E+00 ( -14.559eV)
-0.5480949E+00 ( -14.915eV)
-0.5937501E+00 ( -16.157eV)
-0.6393019E+00 ( -17.396eV)
-0.6686670E+00 ( -18.195eV)
-0.7059381E+00 ( -19.210eV)
-0.7495094E+00 ( -20.395eV)
-0.7769855E+00 ( -21.143eV)
-0.8479058E+00 ( -23.073eV)
-0.9817508E+00 ( -26.715eV)
-0.9879547E+00 ( -26.884eV)
-0.1037984E+01 ( -28.245eV)
-0.1145134E+01 ( -31.161eV)
-0.1151482E+01 ( -31.334eV)
Total PSPW energy : -0.1430338450E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0224, -0.0063, 0.0002 )
spin down ( -0.0224, -0.0063, 0.0002 )
total ( -0.0224, -0.0063, 0.0002 )
ionic ( -0.0134, -0.0400, 0.0034 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.6639, -2.4960, 0.2324 ) au
|mu| = 2.5933 au, 6.5911 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C7H6N2O5-90424.movecs
== Timing ==
cputime in seconds
prologue : 0.211468E+02
main loop : 0.605346E+02
epilogue : 0.907456E+01
total : 0.907560E+02
cputime/step: 0.992370E+00 ( 61 evalulations, 27 linesearches)
Time spent doing total step percent
total time : 0.907879E+02 0.148833E+01 100.0 %
i/o time : 0.103979E+02 0.170458E+00 11.5 %
FFTs : 0.127283E+02 0.208661E+00 14.0 %
dot products : 0.365784E+01 0.599647E-01 4.0 %
geodesic : 0.661910E+01 0.108510E+00 7.3 %
ffm_dgemm : 0.116351E+01 0.190740E-01 1.3 %
fmf_dgemm : 0.551768E+01 0.904537E-01 6.1 %
mmm_dgemm : 0.714159E-01 0.117075E-02 0.1 %
m_diagonalize : 0.400255E-01 0.656155E-03 0.0 %
exchange correlation : 0.585634E+01 0.960055E-01 6.5 %
local pseudopotentials : 0.450884E+00 0.739154E-02 0.5 %
non-local pseudopotentials : 0.817068E+01 0.133946E+00 9.0 %
structure factors : 0.147706E+00 0.242140E-02 0.2 %
phase factors : 0.152826E-03 0.250535E-05 0.0 %
masking and packing : 0.519367E+01 0.851422E-01 5.7 %
queue fft : 0.236460E+02 0.387639E+00 26.0 %
queue fft (serial) : 0.117507E+02 0.192634E+00 12.9 %
queue fft (message passing): 0.113977E+02 0.186847E+00 12.6 %
non-local psp FFM : 0.251875E+01 0.412910E-01 2.8 %
non-local psp FMF : 0.542715E+01 0.889697E-01 6.0 %
non-local psp FFM A : 0.996317E-01 0.163331E-02 0.1 %
non-local psp FFM B : 0.202186E+01 0.331453E-01 2.2 %
>>> JOB COMPLETED AT Mon Nov 5 09:36:13 2018 <<<
Line search:
step= 1.00 grad=-4.5D-06 hess= 5.0D-06 energy= -143.033845 mode=bracket
new step= 0.45 predicted energy= -143.033846
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 19
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.28698899 -1.34073856 0.14092101
2 C 6.0000 -0.86614842 -0.06116791 0.05945353
3 C 6.0000 -0.09670583 1.06978708 -0.06016270
4 C 6.0000 1.27348387 0.93868486 -0.14832921
5 C 6.0000 1.87764490 -0.30252055 -0.08701187
6 C 6.0000 1.10418897 -1.43072121 0.06798838
7 N 7.0000 2.09992041 2.13826724 -0.30839821
8 O 8.0000 3.31603882 1.97796540 -0.39670847
9 O 8.0000 1.52583940 3.22408200 -0.34364729
10 N 7.0000 -2.32604393 0.11397964 0.08327880
11 O 8.0000 -2.76084540 1.06725927 0.72290777
12 O 8.0000 -2.99675964 -0.68385903 -0.56035136
13 O 8.0000 -1.09720477 -2.38435071 0.32162848
14 C 6.0000 -0.52517112 -3.68795871 0.42044076
15 H 1.0000 -0.55685974 2.03682086 -0.09167381
16 H 1.0000 2.94500707 -0.36837120 -0.15392090
17 H 1.0000 1.58102517 -2.38715240 0.13426460
18 H 1.0000 -1.36082373 -4.35428209 0.55189039
19 H 1.0000 0.13767103 -3.75943016 1.27456686
20 H 1.0000 0.00744032 -3.94609356 -0.48646234
Atomic Mass
-----------
C 12.000000
N 14.003070
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 888.1485607593
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0964460451 -0.5514500944 -0.0694259040
****************************************************
* *
* 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 Nov 5 09:36:13 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C7H6N2O5-90424.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: 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
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 7 N : 2 O : 5 H : 6
number of electrons: spin up= 37 ( 37 per task) down= 37 ( 37 per task) (Fourier space)
number of orbitals : spin up= 37 ( 37 per task) down= 37 ( 37 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -11.991 -26.734 2.940 >
a2=< -24.285 10.932 0.359 >
a3=< 0.937 1.506 17.518 >
reciprocal: b1=< -0.087 -0.194 0.021 >
b2=< -0.215 0.097 0.003 >
b3=< 0.019 0.031 0.355 >
lattice: a= 29.448 b= 26.635 c= 17.608
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 13810.4
density cutoff=100.000 fft=140x126x 80( 329851 waves 10307 per task)
wavefnc cutoff= 50.000 fft=140x126x 80( 116575 waves 3642 per task)
technical parameters:
time step= 5.80 fictitious 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 Nov 5 09:36:35 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1430338339E+03 -0.50207E-05 0.24640E-03
20 -0.1430338457E+03 -0.16493E-06 0.55839E-06
30 -0.1430338459E+03 -0.89276E-07 0.14775E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Mon Nov 5 09:37:24 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 37.00000 down= 37.00000 (real space)
total energy : -0.1430338459E+03 ( -0.71517E+01/ion)
total orbital energy: -0.4040780222E+02 ( -0.10921E+01/electron)
hartree energy : 0.5751691589E+03 ( 0.15545E+02/electron)
exc-corr energy : -0.3684112128E+02 ( -0.99571E+00/electron)
ion-ion energy : 0.4615322095E+03 ( 0.23077E+02/ion)
kinetic (planewave) : 0.1006912201E+03 ( 0.27214E+01/electron)
V_local (planewave) : -0.1238394229E+04 ( -0.33470E+02/electron)
V_nl (planewave) : -0.5191083964E+01 ( -0.14030E+00/electron)
V_Coul (planewave) : 0.1150338318E+04 ( 0.31090E+02/electron)
V_xc. (planewave) : -0.4785202705E+02 ( -0.12933E+01/electron)
Virial Coefficient : -0.1401304127E+01
orbital energies:
-0.2495905E+00 ( -6.792eV)
-0.2572147E+00 ( -6.999eV)
-0.2601110E+00 ( -7.078eV)
-0.2738024E+00 ( -7.451eV)
-0.2799458E+00 ( -7.618eV)
-0.2891866E+00 ( -7.869eV)
-0.2948943E+00 ( -8.025eV)
-0.2977246E+00 ( -8.102eV)
-0.3388543E+00 ( -9.221eV)
-0.3393019E+00 ( -9.233eV)
-0.3790846E+00 ( -10.315eV)
-0.3933412E+00 ( -10.703eV)
-0.4159441E+00 ( -11.319eV)
-0.4198225E+00 ( -11.424eV)
-0.4438097E+00 ( -12.077eV)
-0.4607789E+00 ( -12.539eV)
-0.4661748E+00 ( -12.685eV)
-0.4705132E+00 ( -12.803eV)
-0.4867187E+00 ( -13.244eV)
-0.4939239E+00 ( -13.440eV)
-0.4986389E+00 ( -13.569eV)
-0.5111922E+00 ( -13.910eV)
-0.5134658E+00 ( -13.972eV)
-0.5350319E+00 ( -14.559eV)
-0.5481013E+00 ( -14.915eV)
-0.5937461E+00 ( -16.157eV)
-0.6393111E+00 ( -17.397eV)
-0.6686919E+00 ( -18.196eV)
-0.7059563E+00 ( -19.210eV)
-0.7495040E+00 ( -20.395eV)
-0.7769963E+00 ( -21.143eV)
-0.8478902E+00 ( -23.072eV)
-0.9817817E+00 ( -26.716eV)
-0.9880162E+00 ( -26.886eV)
-0.1038082E+01 ( -28.248eV)
-0.1145202E+01 ( -31.163eV)
-0.1151556E+01 ( -31.336eV)
Total PSPW energy : -0.1430338459E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0226, -0.0063, 0.0004 )
spin down ( -0.0226, -0.0063, 0.0004 )
total ( -0.0226, -0.0063, 0.0004 )
ionic ( -0.0136, -0.0401, 0.0036 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.6624, -2.4959, 0.2316 ) au
|mu| = 2.5927 au, 6.5896 Debye
Translation force removed: ( 0.00000 0.00001 -0.00000)
============= Ion Gradients =================
Ion Forces:
1 C ( -0.000010 -0.000028 0.000019 )
2 C ( 0.000045 0.000001 -0.000040 )
3 C ( 0.000001 -0.000013 0.000153 )
4 C ( -0.000053 0.000006 -0.000046 )
5 C ( 0.000029 0.000062 0.000056 )
6 C ( -0.000006 -0.000039 -0.000036 )
7 N ( -0.000025 0.000136 0.000063 )
8 O ( -0.000150 -0.000011 -0.000085 )
9 O ( 0.000080 -0.000112 0.000064 )
10 N ( -0.000126 -0.000084 -0.000186 )
11 O ( 0.000031 -0.000102 -0.000049 )
12 O ( 0.000149 0.000207 0.000037 )
13 O ( -0.000004 -0.000029 -0.000017 )
14 C ( 0.000021 0.000008 0.000139 )
15 H ( 0.000045 -0.000009 -0.000036 )
16 H ( -0.000016 -0.000022 -0.000043 )
17 H ( -0.000005 0.000045 -0.000032 )
18 H ( 0.000057 0.000026 -0.000003 )
19 H ( -0.000059 0.000019 -0.000075 )
20 H ( 0.000036 -0.000029 -0.000013 )
C.O.M. ( 0.000000 0.000000 -0.000000 )
===============================================
|F| = 0.551333E-03
|F|/nion = 0.275666E-04
max|Fatom|= 0.258117E-03 ( 0.013eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C7H6N2O5-90424.movecs
== Timing ==
cputime in seconds
prologue : 0.210617E+02
main loop : 0.511393E+02
epilogue : 0.882983E+01
total : 0.810308E+02
cputime/step: 0.100273E+01 ( 51 evalulations, 22 linesearches)
Time spent doing total step percent
total time : 0.810629E+02 0.158947E+01 100.0 %
i/o time : 0.101453E+02 0.198927E+00 12.5 %
FFTs : 0.106594E+02 0.209008E+00 13.1 %
dot products : 0.320232E+01 0.627907E-01 4.0 %
geodesic : 0.531396E+01 0.104195E+00 6.6 %
ffm_dgemm : 0.898342E+00 0.176146E-01 1.1 %
fmf_dgemm : 0.444169E+01 0.870920E-01 5.5 %
mmm_dgemm : 0.616443E-01 0.120871E-02 0.1 %
m_diagonalize : 0.329401E-01 0.645885E-03 0.0 %
exchange correlation : 0.492018E+01 0.964741E-01 6.1 %
local pseudopotentials : 0.101774E+01 0.199557E-01 1.3 %
non-local pseudopotentials : 0.705633E+01 0.138359E+00 8.7 %
structure factors : 0.124644E+00 0.244400E-02 0.2 %
phase factors : 0.160933E-03 0.315554E-05 0.0 %
masking and packing : 0.437443E+01 0.857732E-01 5.4 %
queue fft : 0.195541E+02 0.383414E+00 24.1 %
queue fft (serial) : 0.963525E+01 0.188926E+00 11.9 %
queue fft (message passing): 0.952877E+01 0.186839E+00 11.8 %
non-local psp FFM : 0.209785E+01 0.411344E-01 2.6 %
non-local psp FMF : 0.454238E+01 0.890663E-01 5.6 %
non-local psp FFM A : 0.834475E-01 0.163623E-02 0.1 %
non-local psp FFM B : 0.170075E+01 0.333479E-01 2.1 %
>>> JOB COMPLETED AT Mon Nov 5 09:37:34 2018 <<<
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 19 -143.03384587 -4.1D-07 0.00025 0.00005 0.00141 0.00375 3746.3
ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.40690 -0.00002
2 Stretch 1 6 1.39599 0.00003
3 Stretch 1 13 1.33350 -0.00001
4 Stretch 2 3 1.37310 0.00005
5 Stretch 2 10 1.47056 0.00005
6 Stretch 3 4 1.37927 0.00011
7 Stretch 3 15 1.07140 0.00003
8 Stretch 4 5 1.38180 0.00001
9 Stretch 4 7 1.46548 0.00006
10 Stretch 5 6 1.37662 0.00000
11 Stretch 5 16 1.07148 0.00001
12 Stretch 6 17 1.07076 0.00004
13 Stretch 7 8 1.22981 0.00014
14 Stretch 7 9 1.22874 0.00014
15 Stretch 10 11 1.22757 0.00010
16 Stretch 10 12 1.22502 0.00025
17 Stretch 13 14 1.42702 0.00001
18 Stretch 14 18 1.07684 0.00005
19 Stretch 14 19 1.08351 0.00009
20 Stretch 14 20 1.08295 -0.00002
21 Bend 1 2 3 121.56545 -0.00002
22 Bend 1 2 10 121.06818 -0.00004
23 Bend 1 6 5 120.86178 0.00002
24 Bend 1 6 17 119.87646 -0.00001
25 Bend 1 13 14 118.73479 0.00003
26 Bend 2 1 6 117.76437 0.00004
27 Bend 2 1 13 118.00262 -0.00004
28 Bend 2 3 4 118.94427 -0.00002
29 Bend 2 3 15 120.35190 -0.00001
30 Bend 2 10 11 116.90820 0.00000
31 Bend 2 10 12 117.22354 0.00000
32 Bend 3 2 10 117.36244 0.00006
33 Bend 3 4 5 121.12421 -0.00002
34 Bend 3 4 7 119.30127 0.00003
35 Bend 4 3 15 120.70223 0.00003
36 Bend 4 5 6 119.70250 0.00001
37 Bend 4 5 16 119.20795 -0.00002
38 Bend 4 7 8 117.31000 0.00003
39 Bend 4 7 9 117.58106 -0.00002
40 Bend 5 4 7 119.57449 -0.00001
41 Bend 5 6 17 119.26172 -0.00000
42 Bend 6 1 13 124.20280 0.00000
43 Bend 6 5 16 121.08792 0.00001
44 Bend 8 7 9 125.10894 -0.00001
45 Bend 11 10 12 125.84541 -0.00000
46 Bend 13 14 18 105.22683 -0.00001
47 Bend 13 14 19 111.10448 0.00002
48 Bend 13 14 20 110.91055 -0.00003
49 Bend 18 14 19 109.73632 0.00001
50 Bend 18 14 20 109.65726 0.00000
51 Bend 19 14 20 110.09355 0.00001
52 Torsion 1 2 3 4 2.26108 -0.00006
53 Torsion 1 2 3 15 -178.19575 -0.00001
54 Torsion 1 2 10 11 140.38073 0.00001
55 Torsion 1 2 10 12 -41.25520 0.00005
56 Torsion 1 6 5 4 1.12814 -0.00003
57 Torsion 1 6 5 16 -179.33967 -0.00002
58 Torsion 1 13 14 18 -179.48460 0.00001
59 Torsion 1 13 14 19 61.81711 -0.00000
60 Torsion 1 13 14 20 -60.98115 -0.00000
61 Torsion 2 1 6 5 -0.40367 -0.00001
62 Torsion 2 1 6 17 179.51271 -0.00002
63 Torsion 2 1 13 14 -179.35532 -0.00009
64 Torsion 2 3 4 5 -1.51099 0.00002
65 Torsion 2 3 4 7 178.54992 0.00003
66 Torsion 3 2 1 6 -1.31607 0.00005
67 Torsion 3 2 1 13 176.76966 0.00006
68 Torsion 3 2 10 11 -40.32885 0.00002
69 Torsion 3 2 10 12 138.03522 0.00005
70 Torsion 3 4 5 6 -0.16411 0.00002
71 Torsion 3 4 5 16 -179.70513 0.00001
72 Torsion 3 4 7 8 -179.28438 -0.00006
73 Torsion 3 4 7 9 0.73151 -0.00004
74 Torsion 4 3 2 10 -177.02559 -0.00006
75 Torsion 4 5 6 17 -178.78874 -0.00002
76 Torsion 5 4 3 15 178.94750 -0.00003
77 Torsion 5 4 7 8 0.77557 -0.00006
78 Torsion 5 4 7 9 -179.20854 -0.00003
79 Torsion 5 6 1 13 -178.36003 -0.00002
80 Torsion 6 1 2 10 177.94431 0.00005
81 Torsion 6 1 13 14 -1.40347 -0.00007
82 Torsion 6 5 4 7 179.77482 0.00001
83 Torsion 7 4 3 15 -0.99159 -0.00002
84 Torsion 7 4 5 16 0.23380 0.00001
85 Torsion 10 2 1 13 -3.96996 0.00007
86 Torsion 10 2 3 15 2.51758 -0.00001
87 Torsion 13 1 6 17 1.55635 -0.00003
88 Torsion 16 5 6 17 0.74344 -0.00001
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
****************************************************
* *
* 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 Nov 5 09:37:35 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C7H6N2O5-90424.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: 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
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 7 N : 2 O : 5 H : 6
number of electrons: spin up= 37 ( 37 per task) down= 37 ( 37 per task) (Fourier space)
number of orbitals : spin up= 37 ( 37 per task) down= 37 ( 37 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -11.991 -26.734 2.940 >
a2=< -24.285 10.932 0.359 >
a3=< 0.937 1.506 17.518 >
reciprocal: b1=< -0.087 -0.194 0.021 >
b2=< -0.215 0.097 0.003 >
b3=< 0.019 0.031 0.355 >
lattice: a= 29.448 b= 26.635 c= 17.608
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 13810.4
density cutoff=100.000 fft=140x126x 80( 329851 waves 10307 per task)
wavefnc cutoff= 50.000 fft=140x126x 80( 116575 waves 3642 per task)
technical parameters:
time step= 5.80 fictitious 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 Nov 5 09:37:56 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1430338156E+03 -0.11955E-04 0.67760E-03
20 -0.1430338449E+03 -0.53678E-06 0.11636E-05
30 -0.1430338464E+03 -0.86010E-07 0.74004E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Mon Nov 5 09:38:56 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 37.00000 down= 37.00000 (real space)
total energy : -0.1430338464E+03 ( -0.71517E+01/ion)
total orbital energy: -0.4040879431E+02 ( -0.10921E+01/electron)
hartree energy : 0.5751901839E+03 ( 0.15546E+02/electron)
exc-corr energy : -0.3684164131E+02 ( -0.99572E+00/electron)
ion-ion energy : 0.4615540637E+03 ( 0.23078E+02/ion)
kinetic (planewave) : 0.1006935333E+03 ( 0.27214E+01/electron)
V_local (planewave) : -0.1238438399E+04 ( -0.33471E+02/electron)
V_nl (planewave) : -0.5191586979E+01 ( -0.14031E+00/electron)
V_Coul (planewave) : 0.1150380368E+04 ( 0.31091E+02/electron)
V_xc. (planewave) : -0.4785270940E+02 ( -0.12933E+01/electron)
Virial Coefficient : -0.1401304761E+01
orbital energies:
-0.2495873E+00 ( -6.792eV)
-0.2571985E+00 ( -6.999eV)
-0.2601211E+00 ( -7.078eV)
-0.2738015E+00 ( -7.451eV)
-0.2799592E+00 ( -7.618eV)
-0.2891795E+00 ( -7.869eV)
-0.2948919E+00 ( -8.024eV)
-0.2977231E+00 ( -8.102eV)
-0.3388746E+00 ( -9.221eV)
-0.3393321E+00 ( -9.234eV)
-0.3790844E+00 ( -10.315eV)
-0.3933615E+00 ( -10.704eV)
-0.4159858E+00 ( -11.320eV)
-0.4198376E+00 ( -11.424eV)
-0.4438051E+00 ( -12.077eV)
-0.4607771E+00 ( -12.538eV)
-0.4661883E+00 ( -12.686eV)
-0.4705107E+00 ( -12.803eV)
-0.4867248E+00 ( -13.245eV)
-0.4939313E+00 ( -13.441eV)
-0.4986470E+00 ( -13.569eV)
-0.5111992E+00 ( -13.911eV)
-0.5135116E+00 ( -13.973eV)
-0.5350324E+00 ( -14.559eV)
-0.5480911E+00 ( -14.914eV)
-0.5937630E+00 ( -16.157eV)
-0.6393271E+00 ( -17.397eV)
-0.6686916E+00 ( -18.196eV)
-0.7059623E+00 ( -19.210eV)
-0.7495220E+00 ( -20.396eV)
-0.7770260E+00 ( -21.144eV)
-0.8479357E+00 ( -23.074eV)
-0.9817746E+00 ( -26.716eV)
-0.9880716E+00 ( -26.887eV)
-0.1038104E+01 ( -28.248eV)
-0.1145213E+01 ( -31.163eV)
-0.1151650E+01 ( -31.338eV)
Total PSPW energy : -0.1430338464E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0224, -0.0064, -0.0000 )
spin down ( -0.0224, -0.0064, -0.0000 )
total ( -0.0224, -0.0064, -0.0000 )
ionic ( -0.0135, -0.0401, 0.0031 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.6629, -2.4961, 0.2331 ) au
|mu| = 2.5931 au, 6.5907 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C7H6N2O5-90424.movecs
== Timing ==
cputime in seconds
prologue : 0.210464E+02
main loop : 0.602409E+02
epilogue : 0.869004E+01
total : 0.899774E+02
cputime/step: 0.987557E+00 ( 61 evalulations, 27 linesearches)
Time spent doing total step percent
total time : 0.900095E+02 0.147557E+01 100.0 %
i/o time : 0.999981E+01 0.163931E+00 11.1 %
FFTs : 0.127397E+02 0.208847E+00 14.2 %
dot products : 0.350373E+01 0.574382E-01 3.9 %
geodesic : 0.653411E+01 0.107117E+00 7.3 %
ffm_dgemm : 0.110139E+01 0.180556E-01 1.2 %
fmf_dgemm : 0.548572E+01 0.899299E-01 6.1 %
mmm_dgemm : 0.712018E-01 0.116724E-02 0.1 %
m_diagonalize : 0.395906E-01 0.649026E-03 0.0 %
exchange correlation : 0.586939E+01 0.962196E-01 6.5 %
local pseudopotentials : 0.422552E+00 0.692708E-02 0.5 %
non-local pseudopotentials : 0.816137E+01 0.133793E+00 9.1 %
structure factors : 0.142901E+00 0.234264E-02 0.2 %
phase factors : 0.156878E-03 0.257178E-05 0.0 %
masking and packing : 0.527010E+01 0.863952E-01 5.9 %
queue fft : 0.234225E+02 0.383975E+00 26.0 %
queue fft (serial) : 0.116165E+02 0.190435E+00 12.9 %
queue fft (message passing): 0.113429E+02 0.185949E+00 12.6 %
non-local psp FFM : 0.250752E+01 0.411068E-01 2.8 %
non-local psp FMF : 0.543980E+01 0.891771E-01 6.0 %
non-local psp FFM A : 0.100403E+00 0.164596E-02 0.1 %
non-local psp FFM B : 0.204177E+01 0.334717E-01 2.3 %
>>> JOB COMPLETED AT Mon Nov 5 09:39:04 2018 <<<
Line search:
step= 1.00 grad=-3.4D-06 hess= 2.9D-06 energy= -143.033846 mode=downhill
new step= 0.60 predicted energy= -143.033847
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 20
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.28662515 -1.34089048 0.14080427
2 C 6.0000 -0.86572927 -0.06142248 0.05976883
3 C 6.0000 -0.09648189 1.06967026 -0.05867524
4 C 6.0000 1.27356155 0.93875192 -0.14799336
5 C 6.0000 1.87789514 -0.30243305 -0.08815130
6 C 6.0000 1.10455242 -1.43078591 0.06699624
7 N 7.0000 2.09961168 2.13861243 -0.30774794
8 O 8.0000 3.31559764 1.97833801 -0.39743734
9 O 8.0000 1.52558576 3.22451596 -0.34179437
10 N 7.0000 -2.32567693 0.11344393 0.08222933
11 O 8.0000 -2.76129966 1.06603677 0.72216562
12 O 8.0000 -2.99552649 -0.68348394 -0.56329656
13 O 8.0000 -1.09729750 -2.38409053 0.32201960
14 C 6.0000 -0.52575474 -3.68781131 0.42138038
15 H 1.0000 -0.55661888 2.03667989 -0.08975969
16 H 1.0000 2.94519487 -0.36832917 -0.15608434
17 H 1.0000 1.58154893 -2.38717348 0.13247543
18 H 1.0000 -1.36157098 -4.35370503 0.55366782
19 H 1.0000 0.13710851 -3.75888362 1.27549734
20 H 1.0000 0.00663338 -3.94683991 -0.48539028
Atomic Mass
-----------
C 12.000000
N 14.003070
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 888.1742059652
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0853676073 -0.5534116485 -0.0948444976
****************************************************
* *
* 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 Nov 5 09:39:05 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C7H6N2O5-90424.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: 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
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 7 N : 2 O : 5 H : 6
number of electrons: spin up= 37 ( 37 per task) down= 37 ( 37 per task) (Fourier space)
number of orbitals : spin up= 37 ( 37 per task) down= 37 ( 37 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -11.991 -26.734 2.940 >
a2=< -24.285 10.932 0.359 >
a3=< 0.937 1.506 17.518 >
reciprocal: b1=< -0.087 -0.194 0.021 >
b2=< -0.215 0.097 0.003 >
b3=< 0.019 0.031 0.355 >
lattice: a= 29.448 b= 26.635 c= 17.608
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 13810.4
density cutoff=100.000 fft=140x126x 80( 329851 waves 10307 per task)
wavefnc cutoff= 50.000 fft=140x126x 80( 116575 waves 3642 per task)
technical parameters:
time step= 5.80 fictitious 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 Nov 5 09:39:26 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1430338417E+03 -0.19723E-05 0.11084E-03
20 -0.1430338466E+03 -0.78127E-07 0.18267E-06
30 -0.1430338466E+03 -0.58517E-07 0.32366E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Mon Nov 5 09:40:15 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 37.00000 down= 37.00000 (real space)
total energy : -0.1430338466E+03 ( -0.71517E+01/ion)
total orbital energy: -0.4040841812E+02 ( -0.10921E+01/electron)
hartree energy : 0.5751816459E+03 ( 0.15545E+02/electron)
exc-corr energy : -0.3684142840E+02 ( -0.99571E+00/electron)
ion-ion energy : 0.4615452158E+03 ( 0.23077E+02/ion)
kinetic (planewave) : 0.1006926123E+03 ( 0.27214E+01/electron)
V_local (planewave) : -0.1238420488E+04 ( -0.33471E+02/electron)
V_nl (planewave) : -0.5191404103E+01 ( -0.14031E+00/electron)
V_Coul (planewave) : 0.1150363292E+04 ( 0.31091E+02/electron)
V_xc. (planewave) : -0.4785242999E+02 ( -0.12933E+01/electron)
Virial Coefficient : -0.1401304695E+01
orbital energies:
-0.2495890E+00 ( -6.792eV)
-0.2572035E+00 ( -6.999eV)
-0.2601195E+00 ( -7.078eV)
-0.2738045E+00 ( -7.451eV)
-0.2799557E+00 ( -7.618eV)
-0.2891819E+00 ( -7.869eV)
-0.2949012E+00 ( -8.025eV)
-0.2977241E+00 ( -8.102eV)
-0.3388651E+00 ( -9.221eV)
-0.3393161E+00 ( -9.233eV)
-0.3790825E+00 ( -10.315eV)
-0.3933519E+00 ( -10.704eV)
-0.4159660E+00 ( -11.319eV)
-0.4198309E+00 ( -11.424eV)
-0.4438056E+00 ( -12.077eV)
-0.4607772E+00 ( -12.538eV)
-0.4661806E+00 ( -12.686eV)
-0.4705158E+00 ( -12.803eV)
-0.4867273E+00 ( -13.245eV)
-0.4939300E+00 ( -13.441eV)
-0.4986422E+00 ( -13.569eV)
-0.5111955E+00 ( -13.910eV)
-0.5134950E+00 ( -13.973eV)
-0.5350324E+00 ( -14.559eV)
-0.5480960E+00 ( -14.915eV)
-0.5937553E+00 ( -16.157eV)
-0.6393176E+00 ( -17.397eV)
-0.6686934E+00 ( -18.196eV)
-0.7059585E+00 ( -19.210eV)
-0.7495128E+00 ( -20.395eV)
-0.7770144E+00 ( -21.144eV)
-0.8479161E+00 ( -23.073eV)
-0.9817760E+00 ( -26.716eV)
-0.9880576E+00 ( -26.887eV)
-0.1038091E+01 ( -28.248eV)
-0.1145207E+01 ( -31.163eV)
-0.1151620E+01 ( -31.337eV)
Total PSPW energy : -0.1430338466E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0225, -0.0064, 0.0002 )
spin down ( -0.0225, -0.0064, 0.0002 )
total ( -0.0225, -0.0064, 0.0002 )
ionic ( -0.0135, -0.0401, 0.0033 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.6625, -2.4961, 0.2325 ) au
|mu| = 2.5930 au, 6.5903 Debye
Translation force removed: ( 0.00002 0.00001 0.00000)
============= Ion Gradients =================
Ion Forces:
1 C ( -0.000008 -0.000018 0.000018 )
2 C ( -0.000036 0.000024 -0.000020 )
3 C ( -0.000026 0.000020 0.000020 )
4 C ( -0.000012 0.000025 -0.000012 )
5 C ( -0.000012 0.000018 0.000061 )
6 C ( -0.000039 -0.000055 -0.000053 )
7 N ( -0.000012 0.000158 -0.000008 )
8 O ( -0.000067 -0.000028 -0.000046 )
9 O ( 0.000054 -0.000155 0.000107 )
10 N ( -0.000099 -0.000057 -0.000191 )
11 O ( 0.000006 -0.000021 0.000058 )
12 O ( 0.000135 0.000162 0.000032 )
13 O ( 0.000047 -0.000059 -0.000071 )
14 C ( 0.000038 -0.000000 0.000154 )
15 H ( 0.000005 0.000011 -0.000025 )
16 H ( -0.000037 -0.000011 -0.000050 )
17 H ( -0.000024 0.000028 -0.000034 )
18 H ( 0.000037 -0.000012 -0.000035 )
19 H ( -0.000035 0.000018 -0.000081 )
20 H ( 0.000020 -0.000022 -0.000038 )
C.O.M. ( 0.000000 0.000000 0.000000 )
===============================================
|F| = 0.493036E-03
|F|/nion = 0.246518E-04
max|Fatom|= 0.222079E-03 ( 0.011eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C7H6N2O5-90424.movecs
== Timing ==
cputime in seconds
prologue : 0.210658E+02
main loop : 0.507248E+02
epilogue : 0.765757E+01
total : 0.794482E+02
cputime/step: 0.103520E+01 ( 49 evalulations, 21 linesearches)
Time spent doing total step percent
total time : 0.794798E+02 0.162204E+01 100.0 %
i/o time : 0.897956E+01 0.183256E+00 11.3 %
FFTs : 0.107334E+02 0.219050E+00 13.5 %
dot products : 0.341273E+01 0.696475E-01 4.3 %
geodesic : 0.522164E+01 0.106564E+00 6.6 %
ffm_dgemm : 0.965800E+00 0.197102E-01 1.2 %
fmf_dgemm : 0.425520E+01 0.868408E-01 5.4 %
mmm_dgemm : 0.560541E-01 0.114396E-02 0.1 %
m_diagonalize : 0.311100E-01 0.634899E-03 0.0 %
exchange correlation : 0.502348E+01 0.102520E+00 6.3 %
local pseudopotentials : 0.101502E+01 0.207147E-01 1.3 %
non-local pseudopotentials : 0.681580E+01 0.139098E+00 8.6 %
structure factors : 0.119918E+00 0.244730E-02 0.2 %
phase factors : 0.155926E-03 0.318216E-05 0.0 %
masking and packing : 0.424751E+01 0.866838E-01 5.3 %
queue fft : 0.194119E+02 0.396161E+00 24.4 %
queue fft (serial) : 0.933023E+01 0.190413E+00 11.7 %
queue fft (message passing): 0.971044E+01 0.198172E+00 12.2 %
non-local psp FFM : 0.205499E+01 0.419385E-01 2.6 %
non-local psp FMF : 0.435932E+01 0.889657E-01 5.5 %
non-local psp FFM A : 0.800827E-01 0.163434E-02 0.1 %
non-local psp FFM B : 0.163889E+01 0.334467E-01 2.1 %
>>> JOB COMPLETED AT Mon Nov 5 09:40:24 2018 <<<
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 20 -143.03384662 -7.5D-07 0.00020 0.00005 0.00165 0.00556 3916.1
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 1.40676 -0.00013
2 Stretch 1 6 1.39603 0.00009
3 Stretch 1 13 1.33353 0.00001
4 Stretch 2 3 1.37300 0.00001
5 Stretch 2 10 1.47055 0.00004
6 Stretch 3 4 1.37918 0.00003
7 Stretch 3 15 1.07135 -0.00001
8 Stretch 4 5 1.38179 0.00001
9 Stretch 4 7 1.46545 0.00004
10 Stretch 5 6 1.37670 0.00003
11 Stretch 5 16 1.07149 0.00003
12 Stretch 6 17 1.07074 0.00003
13 Stretch 7 8 1.22978 0.00005
14 Stretch 7 9 1.22876 0.00017
15 Stretch 10 11 1.22748 -0.00002
16 Stretch 10 12 1.22495 0.00020
17 Stretch 13 14 1.42696 -0.00004
18 Stretch 14 18 1.07680 0.00002
19 Stretch 14 19 1.08349 0.00006
20 Stretch 14 20 1.08294 -0.00003
21 Bend 1 2 3 121.57389 0.00003
22 Bend 1 2 10 121.06178 -0.00009
23 Bend 1 6 5 120.86141 -0.00002
24 Bend 1 6 17 119.88205 0.00002
25 Bend 1 13 14 118.73088 0.00009
26 Bend 2 1 6 117.75870 0.00002
27 Bend 2 1 13 117.97431 -0.00015
28 Bend 2 3 4 118.94313 0.00002
29 Bend 2 3 15 120.36106 -0.00002
30 Bend 2 10 11 116.90904 0.00001
31 Bend 2 10 12 117.22491 0.00001
32 Bend 3 2 10 117.36012 0.00006
33 Bend 3 4 5 121.12587 -0.00001
34 Bend 3 4 7 119.29380 -0.00001
35 Bend 4 3 15 120.69357 0.00000
36 Bend 4 5 6 119.69670 -0.00003
37 Bend 4 5 16 119.21857 0.00001
38 Bend 4 7 8 117.29707 0.00002
39 Bend 4 7 9 117.59807 0.00001
40 Bend 5 4 7 119.58031 0.00002
41 Bend 5 6 17 119.25650 0.00001
42 Bend 6 1 13 124.23667 0.00012
43 Bend 6 5 16 121.08301 0.00002
44 Bend 8 7 9 125.10485 -0.00003
45 Bend 11 10 12 125.84214 -0.00002
46 Bend 13 14 18 105.22746 -0.00003
47 Bend 13 14 19 111.09154 0.00002
48 Bend 13 14 20 110.92429 -0.00002
49 Bend 18 14 19 109.72217 0.00000
50 Bend 18 14 20 109.66636 0.00001
51 Bend 19 14 20 110.09695 0.00001
52 Torsion 1 2 3 4 2.35208 -0.00003
53 Torsion 1 2 3 15 -178.18812 -0.00001
54 Torsion 1 2 10 11 140.37839 0.00004
55 Torsion 1 2 10 12 -41.29517 0.00004
56 Torsion 1 6 5 4 1.16303 -0.00001
57 Torsion 1 6 5 16 -179.31689 -0.00001
58 Torsion 1 13 14 18 -179.51260 0.00001
59 Torsion 1 13 14 19 61.81234 0.00001
60 Torsion 1 13 14 20 -60.99086 -0.00001
61 Torsion 2 1 6 5 -0.39011 -0.00001
62 Torsion 2 1 6 17 179.53956 -0.00001
63 Torsion 2 1 13 14 -179.31384 -0.00010
64 Torsion 2 3 4 5 -1.55098 0.00000
65 Torsion 2 3 4 7 178.50855 0.00000
66 Torsion 3 2 1 6 -1.39376 0.00003
67 Torsion 3 2 1 13 176.68918 0.00005
68 Torsion 3 2 10 11 -40.35658 0.00003
69 Torsion 3 2 10 12 137.96987 0.00003
70 Torsion 3 4 5 6 -0.18627 0.00002
71 Torsion 3 4 5 16 -179.71534 0.00001
72 Torsion 3 4 7 8 -179.26703 -0.00003
73 Torsion 3 4 7 9 0.72777 -0.00005
74 Torsion 4 3 2 10 -176.90895 -0.00002
75 Torsion 4 5 6 17 -178.76707 -0.00002
76 Torsion 5 4 3 15 178.99108 -0.00002
77 Torsion 5 4 7 8 0.79157 -0.00003
78 Torsion 5 4 7 9 -179.21364 -0.00005
79 Torsion 5 6 1 13 -178.34212 -0.00003
80 Torsion 6 1 2 10 177.84007 0.00002
81 Torsion 6 1 13 14 -1.36591 -0.00007
82 Torsion 6 5 4 7 179.75403 0.00002
83 Torsion 7 4 3 15 -0.94939 -0.00002
84 Torsion 7 4 5 16 0.22496 0.00001
85 Torsion 10 2 1 13 -4.07699 0.00005
86 Torsion 10 2 3 15 2.55085 -0.00000
87 Torsion 13 1 6 17 1.58755 -0.00003
88 Torsion 16 5 6 17 0.75301 -0.00001
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
****************************************************
* *
* 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 Nov 5 09:40:24 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C7H6N2O5-90424.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: 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
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 7 N : 2 O : 5 H : 6
number of electrons: spin up= 37 ( 37 per task) down= 37 ( 37 per task) (Fourier space)
number of orbitals : spin up= 37 ( 37 per task) down= 37 ( 37 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -11.991 -26.734 2.940 >
a2=< -24.285 10.932 0.359 >
a3=< 0.937 1.506 17.518 >
reciprocal: b1=< -0.087 -0.194 0.021 >
b2=< -0.215 0.097 0.003 >
b3=< 0.019 0.031 0.355 >
lattice: a= 29.448 b= 26.635 c= 17.608
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 13810.4
density cutoff=100.000 fft=140x126x 80( 329851 waves 10307 per task)
wavefnc cutoff= 50.000 fft=140x126x 80( 116575 waves 3642 per task)
technical parameters:
time step= 5.80 fictitious 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 Nov 5 09:40:46 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1430338062E+03 -0.15292E-04 0.10325E-02
20 -0.1430338448E+03 -0.75011E-06 0.12469E-05
30 -0.1430338472E+03 -0.61585E-07 0.21177E-06
40 -0.1430338472E+03 -0.49968E-07 0.50003E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Mon Nov 5 09:41:56 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 37.00000 down= 37.00000 (real space)
total energy : -0.1430338472E+03 ( -0.71517E+01/ion)
total orbital energy: -0.4041013259E+02 ( -0.10922E+01/electron)
hartree energy : 0.5751916603E+03 ( 0.15546E+02/electron)
exc-corr energy : -0.3684197090E+02 ( -0.99573E+00/electron)
ion-ion energy : 0.4615567713E+03 ( 0.23078E+02/ion)
kinetic (planewave) : 0.1006951605E+03 ( 0.27215E+01/electron)
V_local (planewave) : -0.1238443380E+04 ( -0.33471E+02/electron)
V_nl (planewave) : -0.5192088000E+01 ( -0.14033E+00/electron)
V_Coul (planewave) : 0.1150383321E+04 ( 0.31091E+02/electron)
V_xc. (planewave) : -0.4785314533E+02 ( -0.12933E+01/electron)
Virial Coefficient : -0.1401311567E+01
orbital energies:
-0.2495652E+00 ( -6.791eV)
-0.2572121E+00 ( -6.999eV)
-0.2601587E+00 ( -7.079eV)
-0.2738113E+00 ( -7.451eV)
-0.2799700E+00 ( -7.618eV)
-0.2891912E+00 ( -7.869eV)
-0.2949291E+00 ( -8.025eV)
-0.2977237E+00 ( -8.102eV)
-0.3388832E+00 ( -9.222eV)
-0.3393506E+00 ( -9.234eV)
-0.3790792E+00 ( -10.315eV)
-0.3933564E+00 ( -10.704eV)
-0.4159732E+00 ( -11.319eV)
-0.4198598E+00 ( -11.425eV)
-0.4437919E+00 ( -12.076eV)
-0.4607890E+00 ( -12.539eV)
-0.4662258E+00 ( -12.687eV)
-0.4705252E+00 ( -12.804eV)
-0.4867197E+00 ( -13.244eV)
-0.4939445E+00 ( -13.441eV)
-0.4987046E+00 ( -13.571eV)
-0.5112189E+00 ( -13.911eV)
-0.5135346E+00 ( -13.974eV)
-0.5350443E+00 ( -14.559eV)
-0.5480901E+00 ( -14.914eV)
-0.5937629E+00 ( -16.157eV)
-0.6393500E+00 ( -17.398eV)
-0.6686727E+00 ( -18.196eV)
-0.7059774E+00 ( -19.211eV)
-0.7495286E+00 ( -20.396eV)
-0.7770207E+00 ( -21.144eV)
-0.8479252E+00 ( -23.073eV)
-0.9818469E+00 ( -26.718eV)
-0.9881491E+00 ( -26.889eV)
-0.1038138E+01 ( -28.249eV)
-0.1145302E+01 ( -31.166eV)
-0.1151740E+01 ( -31.341eV)
Total PSPW energy : -0.1430338472E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0225, -0.0060, -0.0001 )
spin down ( -0.0225, -0.0060, -0.0001 )
total ( -0.0225, -0.0060, -0.0001 )
ionic ( -0.0136, -0.0398, 0.0030 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.6625, -2.4973, 0.2324 ) au
|mu| = 2.5941 au, 6.5931 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C7H6N2O5-90424.movecs
== Timing ==
cputime in seconds
prologue : 0.210480E+02
main loop : 0.707151E+02
epilogue : 0.754399E+01
total : 0.993070E+02
cputime/step: 0.982154E+00 ( 72 evalulations, 31 linesearches)
Time spent doing total step percent
total time : 0.993391E+02 0.137971E+01 100.0 %
i/o time : 0.885434E+01 0.122977E+00 8.9 %
FFTs : 0.150035E+02 0.208382E+00 15.1 %
dot products : 0.410005E+01 0.569451E-01 4.1 %
geodesic : 0.754596E+01 0.104805E+00 7.6 %
ffm_dgemm : 0.126318E+01 0.175441E-01 1.3 %
fmf_dgemm : 0.633588E+01 0.879983E-01 6.4 %
mmm_dgemm : 0.800414E-01 0.111169E-02 0.1 %
m_diagonalize : 0.437844E-01 0.608116E-03 0.0 %
exchange correlation : 0.692660E+01 0.962027E-01 7.0 %
local pseudopotentials : 0.421535E+00 0.585465E-02 0.4 %
non-local pseudopotentials : 0.964173E+01 0.133913E+00 9.7 %
structure factors : 0.169389E+00 0.235262E-02 0.2 %
phase factors : 0.156878E-03 0.217887E-05 0.0 %
masking and packing : 0.615906E+01 0.855425E-01 6.2 %
queue fft : 0.276586E+02 0.384147E+00 27.8 %
queue fft (serial) : 0.137119E+02 0.190442E+00 13.8 %
queue fft (message passing): 0.133911E+02 0.185987E+00 13.5 %
non-local psp FFM : 0.296193E+01 0.411379E-01 3.0 %
non-local psp FMF : 0.642508E+01 0.892372E-01 6.5 %
non-local psp FFM A : 0.119143E+00 0.165477E-02 0.1 %
non-local psp FFM B : 0.241031E+01 0.334765E-01 2.4 %
>>> JOB COMPLETED AT Mon Nov 5 09:42:04 2018 <<<
Line search:
step= 1.00 grad=-3.2D-06 hess= 2.6D-06 energy= -143.033847 mode=downhill
new step= 0.62 predicted energy= -143.033848
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 21
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.28664666 -1.34135341 0.14040644
2 C 6.0000 -0.86557703 -0.06175486 0.05961906
3 C 6.0000 -0.09647941 1.06939849 -0.05790364
4 C 6.0000 1.27338299 0.93873487 -0.14821249
5 C 6.0000 1.87781691 -0.30255093 -0.08962883
6 C 6.0000 1.10453006 -1.43108484 0.06586393
7 N 7.0000 2.09918999 2.13884577 -0.30713814
8 O 8.0000 3.31505813 1.97857806 -0.39852882
9 O 8.0000 1.52535702 3.22476758 -0.33792928
10 N 7.0000 -2.32535091 0.11374841 0.08105085
11 O 8.0000 -2.76087321 1.06591416 0.72182504
12 O 8.0000 -2.99501317 -0.68158147 -0.56618792
13 O 8.0000 -1.09745489 -2.38436393 0.32232902
14 C 6.0000 -0.52573277 -3.68790164 0.42253080
15 H 1.0000 -0.55670593 2.03638003 -0.08853552
16 H 1.0000 2.94504566 -0.36851098 -0.15834353
17 H 1.0000 1.58165229 -2.38739015 0.13102747
18 H 1.0000 -1.36129472 -4.35407060 0.55503995
19 H 1.0000 0.13649844 -3.75813858 1.27709614
20 H 1.0000 0.00730557 -3.94746570 -0.48370612
Atomic Mass
-----------
C 12.000000
N 14.003070
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 888.1883506269
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0874366712 -0.5359178285 -0.1170055227
****************************************************
* *
* 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 Nov 5 09:42:04 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C7H6N2O5-90424.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: 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
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 7 N : 2 O : 5 H : 6
number of electrons: spin up= 37 ( 37 per task) down= 37 ( 37 per task) (Fourier space)
number of orbitals : spin up= 37 ( 37 per task) down= 37 ( 37 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -11.991 -26.734 2.940 >
a2=< -24.285 10.932 0.359 >
a3=< 0.937 1.506 17.518 >
reciprocal: b1=< -0.087 -0.194 0.021 >
b2=< -0.215 0.097 0.003 >
b3=< 0.019 0.031 0.355 >
lattice: a= 29.448 b= 26.635 c= 17.608
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 13810.4
density cutoff=100.000 fft=140x126x 80( 329851 waves 10307 per task)
wavefnc cutoff= 50.000 fft=140x126x 80( 116575 waves 3642 per task)
technical parameters:
time step= 5.80 fictitious 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 Nov 5 09:42:25 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1430338414E+03 -0.22512E-05 0.15110E-03
20 -0.1430338472E+03 -0.10540E-06 0.18118E-06
30 -0.1430338472E+03 -0.80359E-07 0.61850E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Mon Nov 5 09:43:13 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 37.00000 down= 37.00000 (real space)
total energy : -0.1430338472E+03 ( -0.71517E+01/ion)
total orbital energy: -0.4040949389E+02 ( -0.10921E+01/electron)
hartree energy : 0.5751878015E+03 ( 0.15546E+02/electron)
exc-corr energy : -0.3684176080E+02 ( -0.99572E+00/electron)
ion-ion energy : 0.4615523407E+03 ( 0.23078E+02/ion)
kinetic (planewave) : 0.1006941893E+03 ( 0.27215E+01/electron)
V_local (planewave) : -0.1238434578E+04 ( -0.33471E+02/electron)
V_nl (planewave) : -0.5191840173E+01 ( -0.14032E+00/electron)
V_Coul (planewave) : 0.1150375603E+04 ( 0.31091E+02/electron)
V_xc. (planewave) : -0.4785286834E+02 ( -0.12933E+01/electron)
Virial Coefficient : -0.1401309094E+01
orbital energies:
-0.2495735E+00 ( -6.791eV)
-0.2572101E+00 ( -6.999eV)
-0.2601452E+00 ( -7.079eV)
-0.2738119E+00 ( -7.451eV)
-0.2799673E+00 ( -7.618eV)
-0.2891894E+00 ( -7.869eV)
-0.2949248E+00 ( -8.025eV)
-0.2977260E+00 ( -8.102eV)
-0.3388730E+00 ( -9.221eV)
-0.3393314E+00 ( -9.234eV)
-0.3790789E+00 ( -10.315eV)
-0.3933528E+00 ( -10.704eV)
-0.4159668E+00 ( -11.319eV)
-0.4198472E+00 ( -11.425eV)
-0.4437965E+00 ( -12.076eV)
-0.4607846E+00 ( -12.539eV)
-0.4662026E+00 ( -12.686eV)
-0.4705255E+00 ( -12.804eV)
-0.4867271E+00 ( -13.245eV)
-0.4939406E+00 ( -13.441eV)
-0.4986821E+00 ( -13.570eV)
-0.5112097E+00 ( -13.911eV)
-0.5135210E+00 ( -13.974eV)
-0.5350386E+00 ( -14.559eV)
-0.5480932E+00 ( -14.914eV)
-0.5937590E+00 ( -16.157eV)
-0.6393346E+00 ( -17.397eV)
-0.6686837E+00 ( -18.196eV)
-0.7059669E+00 ( -19.210eV)
-0.7495209E+00 ( -20.396eV)
-0.7770196E+00 ( -21.144eV)
-0.8479219E+00 ( -23.073eV)
-0.9818214E+00 ( -26.717eV)
-0.9881208E+00 ( -26.888eV)
-0.1038110E+01 ( -28.249eV)
-0.1145267E+01 ( -31.165eV)
-0.1151701E+01 ( -31.340eV)
Total PSPW energy : -0.1430338472E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0225, -0.0062, -0.0000 )
spin down ( -0.0225, -0.0062, -0.0000 )
total ( -0.0225, -0.0062, -0.0000 )
ionic ( -0.0136, -0.0399, 0.0031 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.6623, -2.4966, 0.2325 ) au
|mu| = 2.5934 au, 6.5913 Debye
Translation force removed: ( 0.00002 0.00002 0.00000)
============= Ion Gradients =================
Ion Forces:
1 C ( 0.000021 0.000107 0.000020 )
2 C ( -0.000052 -0.000014 0.000002 )
3 C ( -0.000028 0.000099 -0.000113 )
4 C ( 0.000106 -0.000081 -0.000027 )
5 C ( -0.000094 -0.000010 0.000099 )
6 C ( -0.000012 0.000021 -0.000059 )
7 N ( 0.000095 0.000025 0.000090 )
8 O ( -0.000031 -0.000029 -0.000090 )
9 O ( -0.000067 -0.000013 0.000145 )
10 N ( -0.000039 0.000100 -0.000011 )
11 O ( -0.000021 -0.000054 0.000048 )
12 O ( 0.000029 -0.000034 -0.000057 )
13 O ( 0.000065 -0.000037 -0.000144 )
14 C ( 0.000022 -0.000039 0.000159 )
15 H ( 0.000003 -0.000003 -0.000010 )
16 H ( -0.000023 -0.000011 -0.000040 )
17 H ( -0.000006 0.000007 -0.000027 )
18 H ( 0.000020 -0.000006 -0.000068 )
19 H ( 0.000026 0.000003 -0.000055 )
20 H ( 0.000007 -0.000015 -0.000049 )
C.O.M. ( 0.000000 0.000000 0.000000 )
===============================================
|F| = 0.473084E-03
|F|/nion = 0.236542E-04
max|Fatom|= 0.164785E-03 ( 0.008eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C7H6N2O5-90424.movecs
== Timing ==
cputime in seconds
prologue : 0.210648E+02
main loop : 0.492132E+02
epilogue : 0.767007E+01
total : 0.779481E+02
cputime/step: 0.100435E+01 ( 49 evalulations, 21 linesearches)
Time spent doing total step percent
total time : 0.779800E+02 0.159143E+01 100.0 %
i/o time : 0.899064E+01 0.183482E+00 11.5 %
FFTs : 0.102552E+02 0.209291E+00 13.2 %
dot products : 0.304532E+01 0.621494E-01 3.9 %
geodesic : 0.508225E+01 0.103719E+00 6.5 %
ffm_dgemm : 0.854871E+00 0.174464E-01 1.1 %
fmf_dgemm : 0.427463E+01 0.872374E-01 5.5 %
mmm_dgemm : 0.536795E-01 0.109550E-02 0.1 %
m_diagonalize : 0.300615E-01 0.613500E-03 0.0 %
exchange correlation : 0.472221E+01 0.963717E-01 6.1 %
local pseudopotentials : 0.102541E+01 0.209268E-01 1.3 %
non-local pseudopotentials : 0.678488E+01 0.138467E+00 8.7 %
structure factors : 0.121277E+00 0.247503E-02 0.2 %
phase factors : 0.156163E-03 0.318700E-05 0.0 %
masking and packing : 0.422780E+01 0.862817E-01 5.4 %
queue fft : 0.188537E+02 0.384769E+00 24.2 %
queue fft (serial) : 0.932745E+01 0.190356E+00 12.0 %
queue fft (message passing): 0.914742E+01 0.186682E+00 11.7 %
non-local psp FFM : 0.201360E+01 0.410939E-01 2.6 %
non-local psp FMF : 0.436853E+01 0.891537E-01 5.6 %
non-local psp FFM A : 0.813974E-01 0.166117E-02 0.1 %
non-local psp FFM B : 0.164007E+01 0.334708E-01 2.1 %
>>> JOB COMPLETED AT Mon Nov 5 09:43:22 2018 <<<
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 21 -143.03384724 -6.2D-07 0.00012 0.00004 0.00182 0.00730 4093.8
ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.40679 -0.00004
2 Stretch 1 6 1.39606 0.00008
3 Stretch 1 13 1.33356 0.00000
4 Stretch 2 3 1.37289 -0.00004
5 Stretch 2 10 1.47044 -0.00003
6 Stretch 3 4 1.37904 -0.00006
7 Stretch 3 15 1.07135 0.00001
8 Stretch 4 5 1.38187 0.00007
9 Stretch 4 7 1.46543 0.00004
10 Stretch 5 6 1.37686 0.00010
11 Stretch 5 16 1.07147 0.00002
12 Stretch 6 17 1.07071 0.00001
13 Stretch 7 8 1.22979 0.00002
14 Stretch 7 9 1.22860 -0.00001
15 Stretch 10 11 1.22755 0.00000
16 Stretch 10 12 1.22471 -0.00003
17 Stretch 13 14 1.42693 -0.00007
18 Stretch 14 18 1.07680 0.00001
19 Stretch 14 19 1.08340 0.00000
20 Stretch 14 20 1.08294 -0.00002
21 Bend 1 2 3 121.58787 0.00007
22 Bend 1 2 10 121.08211 -0.00001
23 Bend 1 6 5 120.86485 -0.00005
24 Bend 1 6 17 119.88189 0.00003
25 Bend 1 13 14 118.71593 0.00003
26 Bend 2 1 6 117.74153 -0.00004
27 Bend 2 1 13 117.97179 -0.00008
28 Bend 2 3 4 118.94791 0.00006
29 Bend 2 3 15 120.36134 -0.00004
30 Bend 2 10 11 116.89782 -0.00003
31 Bend 2 10 12 117.23324 0.00005
32 Bend 3 2 10 117.32568 -0.00006
33 Bend 3 4 5 121.11960 -0.00001
34 Bend 3 4 7 119.29343 0.00001
35 Bend 4 3 15 120.68797 -0.00003
36 Bend 4 5 6 119.69525 -0.00004
37 Bend 4 5 16 119.22563 0.00001
38 Bend 4 7 8 117.28914 -0.00000
39 Bend 4 7 9 117.60412 0.00005
40 Bend 5 4 7 119.58691 0.00000
41 Bend 5 6 17 119.25322 0.00002
42 Bend 6 1 13 124.25593 0.00012
43 Bend 6 5 16 121.07722 0.00003
44 Bend 8 7 9 125.10673 -0.00004
45 Bend 11 10 12 125.84428 -0.00001
46 Bend 13 14 18 105.24199 -0.00001
47 Bend 13 14 19 111.07081 0.00000
48 Bend 13 14 20 110.94105 -0.00000
49 Bend 18 14 19 109.70252 -0.00001
50 Bend 18 14 20 109.67209 0.00001
51 Bend 19 14 20 110.10044 0.00001
52 Torsion 1 2 3 4 2.43079 -0.00000
53 Torsion 1 2 3 15 -178.17201 -0.00001
54 Torsion 1 2 10 11 140.34130 0.00004
55 Torsion 1 2 10 12 -41.35844 0.00001
56 Torsion 1 6 5 4 1.20467 -0.00001
57 Torsion 1 6 5 16 -179.30199 0.00000
58 Torsion 1 13 14 18 -179.49889 -0.00000
59 Torsion 1 13 14 19 61.85173 0.00002
60 Torsion 1 13 14 20 -60.95318 0.00001
61 Torsion 2 1 6 5 -0.38545 -0.00001
62 Torsion 2 1 6 17 179.54423 -0.00001
63 Torsion 2 1 13 14 -179.26203 -0.00009
64 Torsion 2 3 4 5 -1.58091 -0.00002
65 Torsion 2 3 4 7 178.50233 -0.00003
66 Torsion 3 2 1 6 -1.45952 0.00002
67 Torsion 3 2 1 13 176.61046 0.00004
68 Torsion 3 2 10 11 -40.40523 0.00003
69 Torsion 3 2 10 12 137.89504 0.00000
70 Torsion 3 4 5 6 -0.21569 0.00002
71 Torsion 3 4 5 16 -179.71846 0.00001
72 Torsion 3 4 7 8 -179.22600 -0.00006
73 Torsion 3 4 7 9 0.81742 -0.00006
74 Torsion 4 3 2 10 -176.81866 0.00001
75 Torsion 4 5 6 17 -178.72544 -0.00002
76 Torsion 5 4 3 15 179.02393 -0.00001
77 Torsion 5 4 7 8 0.85594 -0.00007
78 Torsion 5 4 7 9 -179.10063 -0.00007
79 Torsion 5 6 1 13 -178.32310 -0.00003
80 Torsion 6 1 2 10 177.76190 0.00001
81 Torsion 6 1 13 14 -1.32876 -0.00007
82 Torsion 6 5 4 7 179.70083 0.00003
83 Torsion 7 4 3 15 -0.89283 -0.00002
84 Torsion 7 4 5 16 0.19806 0.00002
85 Torsion 10 2 1 13 -4.16811 0.00003
86 Torsion 10 2 3 15 2.57854 -0.00000
87 Torsion 13 1 6 17 1.60657 -0.00002
88 Torsion 16 5 6 17 0.76790 -0.00001
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
****************************************************
* *
* 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 Nov 5 09:43:22 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C7H6N2O5-90424.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: 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
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 7 N : 2 O : 5 H : 6
number of electrons: spin up= 37 ( 37 per task) down= 37 ( 37 per task) (Fourier space)
number of orbitals : spin up= 37 ( 37 per task) down= 37 ( 37 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -11.991 -26.734 2.940 >
a2=< -24.285 10.932 0.359 >
a3=< 0.937 1.506 17.518 >
reciprocal: b1=< -0.087 -0.194 0.021 >
b2=< -0.215 0.097 0.003 >
b3=< 0.019 0.031 0.355 >
lattice: a= 29.448 b= 26.635 c= 17.608
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 13810.4
density cutoff=100.000 fft=140x126x 80( 329851 waves 10307 per task)
wavefnc cutoff= 50.000 fft=140x126x 80( 116575 waves 3642 per task)
technical parameters:
time step= 5.80 fictitious 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 Nov 5 09:43:43 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1430337187E+03 -0.47365E-04 0.31501E-02
20 -0.1430338400E+03 -0.23696E-05 0.38372E-05
30 -0.1430338473E+03 -0.17923E-06 0.63397E-06
40 -0.1430338477E+03 -0.94727E-07 0.92933E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Mon Nov 5 09:44:59 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 37.00000 down= 37.00000 (real space)
total energy : -0.1430338477E+03 ( -0.71517E+01/ion)
total orbital energy: -0.4041081781E+02 ( -0.10922E+01/electron)
hartree energy : 0.5751949433E+03 ( 0.15546E+02/electron)
exc-corr energy : -0.3684228565E+02 ( -0.99574E+00/electron)
ion-ion energy : 0.4615606468E+03 ( 0.23078E+02/ion)
kinetic (planewave) : 0.1006967079E+03 ( 0.27215E+01/electron)
V_local (planewave) : -0.1238451282E+04 ( -0.33472E+02/electron)
V_nl (planewave) : -0.5192578387E+01 ( -0.14034E+00/electron)
V_Coul (planewave) : 0.1150389887E+04 ( 0.31092E+02/electron)
V_xc. (planewave) : -0.4785355235E+02 ( -0.12933E+01/electron)
Virial Coefficient : -0.1401312204E+01
orbital energies:
-0.2495294E+00 ( -6.790eV)
-0.2572534E+00 ( -7.000eV)
-0.2602018E+00 ( -7.081eV)
-0.2738070E+00 ( -7.451eV)
-0.2799684E+00 ( -7.618eV)
-0.2892170E+00 ( -7.870eV)
-0.2949696E+00 ( -8.027eV)
-0.2977387E+00 ( -8.102eV)
-0.3388976E+00 ( -9.222eV)
-0.3392882E+00 ( -9.233eV)
-0.3790771E+00 ( -10.315eV)
-0.3933699E+00 ( -10.704eV)
-0.4159744E+00 ( -11.319eV)
-0.4198865E+00 ( -11.426eV)
-0.4437652E+00 ( -12.076eV)
-0.4607874E+00 ( -12.539eV)
-0.4662026E+00 ( -12.686eV)
-0.4705480E+00 ( -12.804eV)
-0.4866858E+00 ( -13.243eV)
-0.4939620E+00 ( -13.441eV)
-0.4987532E+00 ( -13.572eV)
-0.5112370E+00 ( -13.912eV)
-0.5135575E+00 ( -13.975eV)
-0.5350463E+00 ( -14.559eV)
-0.5480817E+00 ( -14.914eV)
-0.5937784E+00 ( -16.158eV)
-0.6393738E+00 ( -17.398eV)
-0.6686287E+00 ( -18.194eV)
-0.7059683E+00 ( -19.211eV)
-0.7495419E+00 ( -20.396eV)
-0.7770008E+00 ( -21.143eV)
-0.8479325E+00 ( -23.074eV)
-0.9819087E+00 ( -26.719eV)
-0.9882515E+00 ( -26.892eV)
-0.1038049E+01 ( -28.247eV)
-0.1145336E+01 ( -31.166eV)
-0.1151834E+01 ( -31.343eV)
Total PSPW energy : -0.1430338477E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0226, -0.0056, -0.0005 )
spin down ( -0.0226, -0.0056, -0.0005 )
total ( -0.0226, -0.0056, -0.0005 )
ionic ( -0.0136, -0.0394, 0.0026 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.6628, -2.4982, 0.2323 ) au
|mu| = 2.5951 au, 6.5956 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C7H6N2O5-90424.movecs
== Timing ==
cputime in seconds
prologue : 0.210520E+02
main loop : 0.757040E+02
epilogue : 0.890765E+01
total : 0.105664E+03
cputime/step: 0.996106E+00 ( 76 evalulations, 33 linesearches)
Time spent doing total step percent
total time : 0.105696E+03 0.139074E+01 100.0 %
i/o time : 0.102174E+02 0.134440E+00 9.7 %
FFTs : 0.159037E+02 0.209260E+00 15.0 %
dot products : 0.452205E+01 0.595007E-01 4.3 %
geodesic : 0.821205E+01 0.108053E+00 7.8 %
ffm_dgemm : 0.142279E+01 0.187209E-01 1.3 %
fmf_dgemm : 0.680187E+01 0.894983E-01 6.4 %
mmm_dgemm : 0.871875E-01 0.114720E-02 0.1 %
m_diagonalize : 0.569901E-01 0.749870E-03 0.1 %
exchange correlation : 0.731555E+01 0.962573E-01 6.9 %
local pseudopotentials : 0.422722E+00 0.556213E-02 0.4 %
non-local pseudopotentials : 0.101625E+02 0.133717E+00 9.6 %
structure factors : 0.177535E+00 0.233599E-02 0.2 %
phase factors : 0.149964E-03 0.197321E-05 0.0 %
masking and packing : 0.658218E+01 0.866076E-01 6.2 %
queue fft : 0.297144E+02 0.390979E+00 28.1 %
queue fft (serial) : 0.145484E+02 0.191427E+00 13.8 %
queue fft (message passing): 0.145718E+02 0.191734E+00 13.8 %
non-local psp FFM : 0.313078E+01 0.411945E-01 3.0 %
non-local psp FMF : 0.675841E+01 0.889264E-01 6.4 %
non-local psp FFM A : 0.125280E+00 0.164843E-02 0.1 %
non-local psp FFM B : 0.254050E+01 0.334277E-01 2.4 %
>>> JOB COMPLETED AT Mon Nov 5 09:45:08 2018 <<<
Line search:
step= 1.00 grad=-4.4D-06 hess= 4.0D-06 energy= -143.033848 mode=downhill
new step= 0.55 predicted energy= -143.033848
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 22
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.28660411 -1.34174838 0.13953235
2 C 6.0000 -0.86528810 -0.06199474 0.05920370
3 C 6.0000 -0.09626437 1.06919329 -0.05710779
4 C 6.0000 1.27339401 0.93865070 -0.14865878
5 C 6.0000 1.87779840 -0.30276579 -0.09182865
6 C 6.0000 1.10449431 -1.43138878 0.06404659
7 N 7.0000 2.09865069 2.13926276 -0.30614741
8 O 8.0000 3.31429797 1.97934129 -0.40080597
9 O 8.0000 1.52456253 3.22509582 -0.33140934
10 N 7.0000 -2.32494611 0.11413987 0.07956810
11 O 8.0000 -2.76047967 1.06540253 0.72171592
12 O 8.0000 -2.99416890 -0.67921404 -0.57016860
13 O 8.0000 -1.09750232 -2.38468104 0.32222473
14 C 6.0000 -0.52581122 -3.68812373 0.42438879
15 H 1.0000 -0.55640478 2.03620322 -0.08705019
16 H 1.0000 2.94490171 -0.36906162 -0.16157806
17 H 1.0000 1.58169271 -2.38763618 0.12875770
18 H 1.0000 -1.36129062 -4.35448250 0.55644374
19 H 1.0000 0.13484939 -3.75723636 1.28015026
20 H 1.0000 0.00882685 -3.94875605 -0.48060268
Atomic Mass
-----------
C 12.000000
N 14.003070
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 888.1985756637
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0897663653 -0.5076922255 -0.1512217868
****************************************************
* *
* 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 Nov 5 09:45:08 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C7H6N2O5-90424.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: 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
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 7 N : 2 O : 5 H : 6
number of electrons: spin up= 37 ( 37 per task) down= 37 ( 37 per task) (Fourier space)
number of orbitals : spin up= 37 ( 37 per task) down= 37 ( 37 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -11.991 -26.734 2.940 >
a2=< -24.285 10.932 0.359 >
a3=< 0.937 1.506 17.518 >
reciprocal: b1=< -0.087 -0.194 0.021 >
b2=< -0.215 0.097 0.003 >
b3=< 0.019 0.031 0.355 >
lattice: a= 29.448 b= 26.635 c= 17.608
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 13810.4
density cutoff=100.000 fft=140x126x 80( 329851 waves 10307 per task)
wavefnc cutoff= 50.000 fft=140x126x 80( 116575 waves 3642 per task)
technical parameters:
time step= 5.80 fictitious 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 Nov 5 09:45:29 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1430338221E+03 -0.95103E-05 0.63133E-03
20 -0.1430338468E+03 -0.47199E-06 0.77700E-06
30 -0.1430338480E+03 -0.83302E-07 0.57367E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Mon Nov 5 09:46:27 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 37.00000 down= 37.00000 (real space)
total energy : -0.1430338480E+03 ( -0.71517E+01/ion)
total orbital energy: -0.4041022921E+02 ( -0.10922E+01/electron)
hartree energy : 0.5751917279E+03 ( 0.15546E+02/electron)
exc-corr energy : -0.3684204676E+02 ( -0.99573E+00/electron)
ion-ion energy : 0.4615569146E+03 ( 0.23078E+02/ion)
kinetic (planewave) : 0.1006955598E+03 ( 0.27215E+01/electron)
V_local (planewave) : -0.1238443756E+04 ( -0.33471E+02/electron)
V_nl (planewave) : -0.5192247541E+01 ( -0.14033E+00/electron)
V_Coul (planewave) : 0.1150383456E+04 ( 0.31091E+02/electron)
V_xc. (planewave) : -0.4785324130E+02 ( -0.12933E+01/electron)
Virial Coefficient : -0.1401310935E+01
orbital energies:
-0.2495486E+00 ( -6.791eV)
-0.2572356E+00 ( -7.000eV)
-0.2601787E+00 ( -7.080eV)
-0.2738145E+00 ( -7.451eV)
-0.2799719E+00 ( -7.618eV)
-0.2892065E+00 ( -7.870eV)
-0.2949600E+00 ( -8.026eV)
-0.2977351E+00 ( -8.102eV)
-0.3388806E+00 ( -9.221eV)
-0.3392993E+00 ( -9.233eV)
-0.3790744E+00 ( -10.315eV)
-0.3933588E+00 ( -10.704eV)
-0.4159644E+00 ( -11.319eV)
-0.4198664E+00 ( -11.425eV)
-0.4437767E+00 ( -12.076eV)
-0.4607859E+00 ( -12.539eV)
-0.4661945E+00 ( -12.686eV)
-0.4705448E+00 ( -12.804eV)
-0.4867098E+00 ( -13.244eV)
-0.4939551E+00 ( -13.441eV)
-0.4987224E+00 ( -13.571eV)
-0.5112236E+00 ( -13.911eV)
-0.5135437E+00 ( -13.974eV)
-0.5350409E+00 ( -14.559eV)
-0.5480877E+00 ( -14.914eV)
-0.5937675E+00 ( -16.157eV)
-0.6393508E+00 ( -17.398eV)
-0.6686576E+00 ( -18.195eV)
-0.7059621E+00 ( -19.210eV)
-0.7495291E+00 ( -20.396eV)
-0.7770107E+00 ( -21.144eV)
-0.8479271E+00 ( -23.073eV)
-0.9818709E+00 ( -26.718eV)
-0.9882038E+00 ( -26.891eV)
-0.1038064E+01 ( -28.247eV)
-0.1145306E+01 ( -31.166eV)
-0.1151785E+01 ( -31.342eV)
Total PSPW energy : -0.1430338480E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0225, -0.0059, -0.0003 )
spin down ( -0.0225, -0.0059, -0.0003 )
total ( -0.0225, -0.0059, -0.0003 )
ionic ( -0.0136, -0.0396, 0.0028 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.6623, -2.4974, 0.2324 ) au
|mu| = 2.5941 au, 6.5932 Debye
Translation force removed: ( 0.00001 0.00001 0.00002)
============= Ion Gradients =================
Ion Forces:
1 C ( 0.000019 0.000134 0.000048 )
2 C ( -0.000098 -0.000079 0.000041 )
3 C ( -0.000047 0.000117 -0.000253 )
4 C ( 0.000187 -0.000144 -0.000036 )
5 C ( -0.000144 -0.000034 0.000152 )
6 C ( 0.000031 0.000072 -0.000065 )
7 N ( 0.000148 -0.000096 0.000204 )
8 O ( -0.000013 -0.000020 -0.000113 )
9 O ( -0.000095 0.000110 0.000152 )
10 N ( 0.000069 0.000230 0.000115 )
11 O ( -0.000061 -0.000071 0.000024 )
12 O ( -0.000076 -0.000195 -0.000129 )
13 O ( 0.000053 0.000015 -0.000207 )
14 C ( 0.000036 -0.000019 0.000156 )
15 H ( -0.000009 0.000016 -0.000002 )
16 H ( 0.000006 0.000017 -0.000053 )
17 H ( 0.000016 -0.000021 -0.000040 )
18 H ( 0.000002 0.000031 -0.000096 )
19 H ( 0.000100 -0.000000 -0.000047 )
20 H ( -0.000001 0.000013 -0.000072 )
C.O.M. ( 0.000000 0.000000 0.000000 )
===============================================
|F| = 0.778941E-03
|F|/nion = 0.389471E-04
max|Fatom|= 0.282722E-03 ( 0.015eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C7H6N2O5-90424.movecs
== Timing ==
cputime in seconds
prologue : 0.210667E+02
main loop : 0.592886E+02
epilogue : 0.871330E+01
total : 0.890687E+02
cputime/step: 0.100489E+01 ( 59 evalulations, 26 linesearches)
Time spent doing total step percent
total time : 0.891008E+02 0.151018E+01 100.0 %
i/o time : 0.100281E+02 0.169968E+00 11.3 %
FFTs : 0.124698E+02 0.211353E+00 14.0 %
dot products : 0.369337E+01 0.625995E-01 4.1 %
geodesic : 0.629461E+01 0.106688E+00 7.1 %
ffm_dgemm : 0.105966E+01 0.179603E-01 1.2 %
fmf_dgemm : 0.527341E+01 0.893799E-01 5.9 %
mmm_dgemm : 0.751138E-01 0.127311E-02 0.1 %
m_diagonalize : 0.376644E-01 0.638380E-03 0.0 %
exchange correlation : 0.578213E+01 0.980021E-01 6.5 %
local pseudopotentials : 0.102780E+01 0.174204E-01 1.2 %
non-local pseudopotentials : 0.811313E+01 0.137511E+00 9.1 %
structure factors : 0.146995E+00 0.249144E-02 0.2 %
phase factors : 0.154018E-03 0.261048E-05 0.0 %
masking and packing : 0.460000E+01 0.779661E-01 5.2 %
queue fft : 0.227426E+02 0.385468E+00 25.5 %
queue fft (serial) : 0.109973E+02 0.186395E+00 12.3 %
queue fft (message passing): 0.112962E+02 0.191462E+00 12.7 %
non-local psp FFM : 0.243063E+01 0.411971E-01 2.7 %
non-local psp FMF : 0.523469E+01 0.887236E-01 5.9 %
non-local psp FFM A : 0.953049E-01 0.161534E-02 0.1 %
non-local psp FFM B : 0.197119E+01 0.334100E-01 2.2 %
>>> JOB COMPLETED AT Mon Nov 5 09:46:37 2018 <<<
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 22 -143.03384797 -7.3D-07 0.00023 0.00006 0.00286 0.01232 4288.9
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 1.40680 0.00004
2 Stretch 1 6 1.39603 0.00005
3 Stretch 1 13 1.33366 0.00012
4 Stretch 2 3 1.37278 -0.00009
5 Stretch 2 10 1.47039 -0.00008
6 Stretch 3 4 1.37891 -0.00016
7 Stretch 3 15 1.07132 -0.00002
8 Stretch 4 5 1.38190 0.00011
9 Stretch 4 7 1.46537 0.00003
10 Stretch 5 6 1.37698 0.00017
11 Stretch 5 16 1.07143 -0.00000
12 Stretch 6 17 1.07066 -0.00003
13 Stretch 7 8 1.22977 -0.00000
14 Stretch 7 9 1.22851 -0.00013
15 Stretch 10 11 1.22758 0.00001
16 Stretch 10 12 1.22451 -0.00023
17 Stretch 13 14 1.42697 -0.00001
18 Stretch 14 18 1.07680 0.00002
19 Stretch 14 19 1.08332 -0.00005
20 Stretch 14 20 1.08295 -0.00001
21 Bend 1 2 3 121.60099 0.00012
22 Bend 1 2 10 121.09936 0.00004
23 Bend 1 6 5 120.87065 -0.00006
24 Bend 1 6 17 119.88181 0.00003
25 Bend 1 13 14 118.71988 0.00008
26 Bend 2 1 6 117.72442 -0.00010
27 Bend 2 1 13 117.97575 -0.00003
28 Bend 2 3 4 118.95049 0.00010
29 Bend 2 3 15 120.36734 -0.00005
30 Bend 2 10 11 116.88956 -0.00007
31 Bend 2 10 12 117.23079 0.00007
32 Bend 3 2 10 117.29519 -0.00016
33 Bend 3 4 5 121.11479 -0.00001
34 Bend 3 4 7 119.27247 -0.00003
35 Bend 4 3 15 120.67867 -0.00005
36 Bend 4 5 6 119.69220 -0.00005
37 Bend 4 5 16 119.24286 0.00003
38 Bend 4 7 8 117.28588 0.00000
39 Bend 4 7 9 117.59395 0.00003
40 Bend 5 4 7 119.61263 0.00004
41 Bend 5 6 17 119.24750 0.00003
42 Bend 6 1 13 124.26861 0.00013
43 Bend 6 5 16 121.06275 0.00002
44 Bend 8 7 9 125.12008 -0.00003
45 Bend 11 10 12 125.85400 0.00000
46 Bend 13 14 18 105.25979 0.00002
47 Bend 13 14 19 111.04847 -0.00002
48 Bend 13 14 20 110.96477 0.00002
49 Bend 18 14 19 109.68330 -0.00004
50 Bend 18 14 20 109.66973 0.00000
51 Bend 19 14 20 110.10291 0.00001
52 Torsion 1 2 3 4 2.52581 0.00002
53 Torsion 1 2 3 15 -178.15032 -0.00001
54 Torsion 1 2 10 11 140.27732 0.00004
55 Torsion 1 2 10 12 -41.45584 -0.00002
56 Torsion 1 6 5 4 1.26185 0.00000
57 Torsion 1 6 5 16 -179.28009 0.00001
58 Torsion 1 13 14 18 -179.45736 -0.00000
59 Torsion 1 13 14 19 61.91734 0.00004
60 Torsion 1 13 14 20 -60.89174 0.00003
61 Torsion 2 1 6 5 -0.38265 -0.00002
62 Torsion 2 1 6 17 179.54720 -0.00001
63 Torsion 2 1 13 14 -179.15053 -0.00006
64 Torsion 2 3 4 5 -1.61296 -0.00004
65 Torsion 2 3 4 7 178.50926 -0.00006
66 Torsion 3 2 1 6 -1.53963 0.00001
67 Torsion 3 2 1 13 176.51556 0.00002
68 Torsion 3 2 10 11 -40.47914 0.00003
69 Torsion 3 2 10 12 137.78770 -0.00002
70 Torsion 3 4 5 6 -0.25875 0.00003
71 Torsion 3 4 5 16 -179.72672 0.00002
72 Torsion 3 4 7 8 -179.11788 -0.00007
73 Torsion 3 4 7 9 0.98573 -0.00005
74 Torsion 4 3 2 10 -176.71368 0.00003
75 Torsion 4 5 6 17 -178.66844 -0.00001
76 Torsion 5 4 3 15 179.06534 -0.00001
77 Torsion 5 4 7 8 1.00247 -0.00009
78 Torsion 5 4 7 9 -178.89391 -0.00007
79 Torsion 5 6 1 13 -178.30425 -0.00003
80 Torsion 6 1 2 10 177.67110 0.00000
81 Torsion 6 1 13 14 -1.23375 -0.00005
82 Torsion 6 5 4 7 179.61862 0.00005
83 Torsion 7 4 3 15 -0.81245 -0.00002
84 Torsion 7 4 5 16 0.15066 0.00004
85 Torsion 10 2 1 13 -4.27371 0.00001
86 Torsion 10 2 3 15 2.61019 -0.00000
87 Torsion 13 1 6 17 1.62560 -0.00002
88 Torsion 16 5 6 17 0.78962 -0.00000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
****************************************************
* *
* 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 Nov 5 09:46:37 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C7H6N2O5-90424.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: 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
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 7 N : 2 O : 5 H : 6
number of electrons: spin up= 37 ( 37 per task) down= 37 ( 37 per task) (Fourier space)
number of orbitals : spin up= 37 ( 37 per task) down= 37 ( 37 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -11.991 -26.734 2.940 >
a2=< -24.285 10.932 0.359 >
a3=< 0.937 1.506 17.518 >
reciprocal: b1=< -0.087 -0.194 0.021 >
b2=< -0.215 0.097 0.003 >
b3=< 0.019 0.031 0.355 >
lattice: a= 29.448 b= 26.635 c= 17.608
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 13810.4
density cutoff=100.000 fft=140x126x 80( 329851 waves 10307 per task)
wavefnc cutoff= 50.000 fft=140x126x 80( 116575 waves 3642 per task)
technical parameters:
time step= 5.80 fictitious 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 Nov 5 09:46:59 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1430336924E+03 -0.56341E-04 0.37742E-02
20 -0.1430338387E+03 -0.28672E-05 0.44757E-05
30 -0.1430338475E+03 -0.21414E-06 0.77965E-06
40 -0.1430338480E+03 -0.93980E-07 0.17706E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Mon Nov 5 09:48:15 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 37.00000 down= 37.00000 (real space)
total energy : -0.1430338480E+03 ( -0.71517E+01/ion)
total orbital energy: -0.4041210203E+02 ( -0.10922E+01/electron)
hartree energy : 0.5752052604E+03 ( 0.15546E+02/electron)
exc-corr energy : -0.3684265578E+02 ( -0.99575E+00/electron)
ion-ion energy : 0.4615721319E+03 ( 0.23079E+02/ion)
kinetic (planewave) : 0.1006982521E+03 ( 0.27216E+01/electron)
V_local (planewave) : -0.1238473969E+04 ( -0.33472E+02/electron)
V_nl (planewave) : -0.5192867649E+01 ( -0.14035E+00/electron)
V_Coul (planewave) : 0.1150410521E+04 ( 0.31092E+02/electron)
V_xc. (planewave) : -0.4785403822E+02 ( -0.12934E+01/electron)
Virial Coefficient : -0.1401318803E+01
orbital energies:
-0.2495114E+00 ( -6.790eV)
-0.2572632E+00 ( -7.001eV)
-0.2602350E+00 ( -7.081eV)
-0.2738306E+00 ( -7.451eV)
-0.2799825E+00 ( -7.619eV)
-0.2892349E+00 ( -7.871eV)
-0.2950022E+00 ( -8.027eV)
-0.2977594E+00 ( -8.103eV)
-0.3389368E+00 ( -9.223eV)
-0.3392889E+00 ( -9.233eV)
-0.3790917E+00 ( -10.316eV)
-0.3933819E+00 ( -10.705eV)
-0.4159716E+00 ( -11.319eV)
-0.4198897E+00 ( -11.426eV)
-0.4437540E+00 ( -12.075eV)
-0.4607928E+00 ( -12.539eV)
-0.4662255E+00 ( -12.687eV)
-0.4705660E+00 ( -12.805eV)
-0.4866637E+00 ( -13.243eV)
-0.4939932E+00 ( -13.442eV)
-0.4987906E+00 ( -13.573eV)
-0.5112464E+00 ( -13.912eV)
-0.5135916E+00 ( -13.976eV)
-0.5350585E+00 ( -14.560eV)
-0.5480821E+00 ( -14.914eV)
-0.5938034E+00 ( -16.158eV)
-0.6394081E+00 ( -17.399eV)
-0.6686224E+00 ( -18.194eV)
-0.7059693E+00 ( -19.211eV)
-0.7495504E+00 ( -20.396eV)
-0.7770255E+00 ( -21.144eV)
-0.8479588E+00 ( -23.074eV)
-0.9819277E+00 ( -26.720eV)
-0.9883049E+00 ( -26.893eV)
-0.1038082E+01 ( -28.248eV)
-0.1145359E+01 ( -31.167eV)
-0.1151896E+01 ( -31.345eV)
Total PSPW energy : -0.1430338480E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0227, -0.0056, -0.0006 )
spin down ( -0.0227, -0.0056, -0.0006 )
total ( -0.0227, -0.0056, -0.0006 )
ionic ( -0.0137, -0.0393, 0.0025 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.6628, -2.4982, 0.2317 ) au
|mu| = 2.5950 au, 6.5953 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C7H6N2O5-90424.movecs
== Timing ==
cputime in seconds
prologue : 0.210527E+02
main loop : 0.766672E+02
epilogue : 0.856076E+01
total : 0.106281E+03
cputime/step: 0.982913E+00 ( 78 evalulations, 34 linesearches)
Time spent doing total step percent
total time : 0.106312E+03 0.136298E+01 100.0 %
i/o time : 0.987494E+01 0.126602E+00 9.3 %
FFTs : 0.162595E+02 0.208455E+00 15.3 %
dot products : 0.449305E+01 0.576032E-01 4.2 %
geodesic : 0.827805E+01 0.106129E+00 7.8 %
ffm_dgemm : 0.138844E+01 0.178005E-01 1.3 %
fmf_dgemm : 0.694919E+01 0.890922E-01 6.5 %
mmm_dgemm : 0.873284E-01 0.111960E-02 0.1 %
m_diagonalize : 0.483391E-01 0.619732E-03 0.0 %
exchange correlation : 0.746732E+01 0.957349E-01 7.0 %
local pseudopotentials : 0.436841E+00 0.560053E-02 0.4 %
non-local pseudopotentials : 0.104064E+02 0.133416E+00 9.8 %
structure factors : 0.172094E+00 0.220633E-02 0.2 %
phase factors : 0.156164E-03 0.200210E-05 0.0 %
masking and packing : 0.649263E+01 0.832388E-01 6.1 %
queue fft : 0.299662E+02 0.384182E+00 28.2 %
queue fft (serial) : 0.148497E+02 0.190381E+00 14.0 %
queue fft (message passing): 0.145138E+02 0.186074E+00 13.7 %
non-local psp FFM : 0.321561E+01 0.412258E-01 3.0 %
non-local psp FMF : 0.693492E+01 0.889093E-01 6.5 %
non-local psp FFM A : 0.126567E+00 0.162266E-02 0.1 %
non-local psp FFM B : 0.261538E+01 0.335305E-01 2.5 %
>>> JOB COMPLETED AT Mon Nov 5 09:48:23 2018 <<<
Line search:
step= 1.00 grad=-4.1D-06 hess= 4.0D-06 energy= -143.033848 mode=accept
new step= 1.00 predicted energy= -143.033848
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 23
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.28674131 -1.34243833 0.13776185
2 C 6.0000 -0.86506155 -0.06264961 0.05799503
3 C 6.0000 -0.09610978 1.06860204 -0.05665156
4 C 6.0000 1.27330514 0.93822170 -0.15001398
5 C 6.0000 1.87758387 -0.30331469 -0.09617856
6 C 6.0000 1.10425526 -1.43194237 0.06049089
7 N 7.0000 2.09793994 2.13963628 -0.30381854
8 O 8.0000 3.31293611 1.97979771 -0.40524484
9 O 8.0000 1.52419655 3.22583518 -0.31735017
10 N 7.0000 -2.32451271 0.11461158 0.07705772
11 O 8.0000 -2.76002237 1.06409807 0.72167941
12 O 8.0000 -2.99324733 -0.67531471 -0.57706345
13 O 8.0000 -1.09788346 -2.38502945 0.32206362
14 C 6.0000 -0.52559504 -3.68788633 0.42806344
15 H 1.0000 -0.55609830 2.03568047 -0.08533167
16 H 1.0000 2.94449306 -0.37012670 -0.16765977
17 H 1.0000 1.58156271 -2.38807430 0.12461892
18 H 1.0000 -1.36070356 -4.35482995 0.55895617
19 H 1.0000 0.13225981 -3.75464186 1.28600139
20 H 1.0000 0.01215135 -3.95003445 -0.47470148
Atomic Mass
-----------
C 12.000000
N 14.003070
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 888.2298791052
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.1033469288 -0.4830951241 -0.1964614693
****************************************************
* *
* 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 Nov 5 09:48:24 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C7H6N2O5-90424.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: 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
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 7 N : 2 O : 5 H : 6
number of electrons: spin up= 37 ( 37 per task) down= 37 ( 37 per task) (Fourier space)
number of orbitals : spin up= 37 ( 37 per task) down= 37 ( 37 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -11.991 -26.734 2.940 >
a2=< -24.285 10.932 0.359 >
a3=< 0.937 1.506 17.518 >
reciprocal: b1=< -0.087 -0.194 0.021 >
b2=< -0.215 0.097 0.003 >
b3=< 0.019 0.031 0.355 >
lattice: a= 29.448 b= 26.635 c= 17.608
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 13810.4
density cutoff=100.000 fft=140x126x 80( 329851 waves 10307 per task)
wavefnc cutoff= 50.000 fft=140x126x 80( 116575 waves 3642 per task)
technical parameters:
time step= 5.80 fictitious 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 Nov 5 09:48:45 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1430338481E+03 -0.42671E-07 0.85014E-11
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Mon Nov 5 09:48:50 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 37.00000 down= 37.00000 (real space)
total energy : -0.1430338481E+03 ( -0.71517E+01/ion)
total orbital energy: -0.4041210236E+02 ( -0.10922E+01/electron)
hartree energy : 0.5752052601E+03 ( 0.15546E+02/electron)
exc-corr energy : -0.3684265573E+02 ( -0.99575E+00/electron)
ion-ion energy : 0.4615721319E+03 ( 0.23079E+02/ion)
kinetic (planewave) : 0.1006982514E+03 ( 0.27216E+01/electron)
V_local (planewave) : -0.1238473968E+04 ( -0.33472E+02/electron)
V_nl (planewave) : -0.5192867452E+01 ( -0.14035E+00/electron)
V_Coul (planewave) : 0.1150410520E+04 ( 0.31092E+02/electron)
V_xc. (planewave) : -0.4785403815E+02 ( -0.12934E+01/electron)
Virial Coefficient : -0.1401318809E+01
orbital energies:
-0.2495114E+00 ( -6.790eV)
-0.2572632E+00 ( -7.001eV)
-0.2602351E+00 ( -7.081eV)
-0.2738306E+00 ( -7.451eV)
-0.2799825E+00 ( -7.619eV)
-0.2892349E+00 ( -7.871eV)
-0.2950023E+00 ( -8.027eV)
-0.2977594E+00 ( -8.103eV)
-0.3389367E+00 ( -9.223eV)
-0.3392888E+00 ( -9.233eV)
-0.3790917E+00 ( -10.316eV)
-0.3933819E+00 ( -10.705eV)
-0.4159715E+00 ( -11.319eV)
-0.4198897E+00 ( -11.426eV)
-0.4437540E+00 ( -12.075eV)
-0.4607928E+00 ( -12.539eV)
-0.4662254E+00 ( -12.687eV)
-0.4705661E+00 ( -12.805eV)
-0.4866638E+00 ( -13.243eV)
-0.4939933E+00 ( -13.442eV)
-0.4987906E+00 ( -13.573eV)
-0.5112464E+00 ( -13.912eV)
-0.5135916E+00 ( -13.976eV)
-0.5350584E+00 ( -14.560eV)
-0.5480821E+00 ( -14.914eV)
-0.5938034E+00 ( -16.158eV)
-0.6394081E+00 ( -17.399eV)
-0.6686224E+00 ( -18.194eV)
-0.7059692E+00 ( -19.211eV)
-0.7495503E+00 ( -20.396eV)
-0.7770256E+00 ( -21.144eV)
-0.8479588E+00 ( -23.074eV)
-0.9819277E+00 ( -26.720eV)
-0.9883050E+00 ( -26.893eV)
-0.1038082E+01 ( -28.248eV)
-0.1145359E+01 ( -31.167eV)
-0.1151896E+01 ( -31.345eV)
Total PSPW energy : -0.1430338481E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0227, -0.0056, -0.0006 )
spin down ( -0.0227, -0.0056, -0.0006 )
total ( -0.0227, -0.0056, -0.0006 )
ionic ( -0.0137, -0.0393, 0.0025 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.6628, -2.4982, 0.2317 ) au
|mu| = 2.5950 au, 6.5953 Debye
Translation force removed: ( 0.00001 0.00001 0.00001)
============= Ion Gradients =================
Ion Forces:
1 C ( -0.000005 0.000184 0.000076 )
2 C ( -0.000173 0.000037 0.000006 )
3 C ( -0.000025 0.000123 -0.000380 )
4 C ( 0.000183 -0.000088 0.000081 )
5 C ( -0.000178 -0.000117 0.000199 )
6 C ( 0.000047 0.000069 -0.000100 )
7 N ( 0.000148 -0.000156 0.000535 )
8 O ( 0.000139 0.000035 -0.000180 )
9 O ( -0.000145 0.000089 -0.000094 )
10 N ( 0.000178 0.000305 0.000084 )
11 O ( -0.000146 -0.000030 0.000125 )
12 O ( -0.000171 -0.000403 -0.000088 )
13 O ( 0.000110 0.000059 -0.000278 )
14 C ( 0.000028 -0.000059 0.000110 )
15 H ( -0.000024 0.000025 0.000055 )
16 H ( 0.000041 0.000046 -0.000040 )
17 H ( 0.000046 -0.000075 -0.000048 )
18 H ( -0.000056 0.000029 -0.000101 )
19 H ( 0.000183 0.000002 0.000011 )
20 H ( -0.000033 0.000031 -0.000043 )
C.O.M. ( -0.000000 -0.000000 0.000000 )
===============================================
|F| = 0.116330E-02
|F|/nion = 0.581649E-04
max|Fatom|= 0.576263E-03 ( 0.030eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C7H6N2O5-90424.movecs
== Timing ==
cputime in seconds
prologue : 0.210533E+02
main loop : 0.609128E+01
epilogue : 0.880992E+01
total : 0.359545E+02
cputime/step: 0.121826E+01 ( 5 evalulations, 1 linesearches)
Time spent doing total step percent
total time : 0.359860E+02 0.719719E+01 100.0 %
i/o time : 0.101300E+02 0.202600E+01 28.1 %
FFTs : 0.112243E+01 0.224487E+00 3.1 %
dot products : 0.482738E+00 0.965476E-01 1.3 %
geodesic : 0.227569E+00 0.455138E-01 0.6 %
ffm_dgemm : 0.363019E-01 0.726037E-02 0.1 %
fmf_dgemm : 0.214878E+00 0.429756E-01 0.6 %
mmm_dgemm : 0.107121E-02 0.214243E-03 0.0 %
m_diagonalize : 0.279880E-02 0.559759E-03 0.0 %
exchange correlation : 0.479840E+00 0.959681E-01 1.3 %
local pseudopotentials : 0.102914E+01 0.205827E+00 2.9 %
non-local pseudopotentials : 0.893013E+00 0.178603E+00 2.5 %
structure factors : 0.179238E-01 0.358475E-02 0.0 %
phase factors : 0.153780E-03 0.307560E-04 0.0 %
masking and packing : 0.486481E+00 0.972961E-01 1.4 %
queue fft : 0.192462E+01 0.384924E+00 5.3 %
queue fft (serial) : 0.949861E+00 0.189972E+00 2.6 %
queue fft (message passing): 0.936842E+00 0.187368E+00 2.6 %
non-local psp FFM : 0.202918E+00 0.405836E-01 0.6 %
non-local psp FMF : 0.443476E+00 0.886953E-01 1.2 %
non-local psp FFM A : 0.830311E-02 0.166062E-02 0.0 %
non-local psp FFM B : 0.167451E+00 0.334902E-01 0.5 %
>>> JOB COMPLETED AT Mon Nov 5 09:49:00 2018 <<<
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 23 -143.03384806 -8.7D-08 0.00040 0.00010 0.00553 0.02657 4431.6
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 1.40665 0.00003
2 Stretch 1 6 1.39601 0.00002
3 Stretch 1 13 1.33376 0.00016
4 Stretch 2 3 1.37265 -0.00013
5 Stretch 2 10 1.47030 -0.00014
6 Stretch 3 4 1.37877 -0.00027
7 Stretch 3 15 1.07129 -0.00003
8 Stretch 4 5 1.38183 0.00006
9 Stretch 4 7 1.46529 0.00000
10 Stretch 5 6 1.37709 0.00018
11 Stretch 5 16 1.07139 -0.00004
12 Stretch 6 17 1.07057 -0.00009
13 Stretch 7 8 1.22965 -0.00015
14 Stretch 7 9 1.22849 -0.00013
15 Stretch 10 11 1.22749 -0.00010
16 Stretch 10 12 1.22436 -0.00040
17 Stretch 13 14 1.42695 -0.00003
18 Stretch 14 18 1.07673 -0.00003
19 Stretch 14 19 1.08318 -0.00014
20 Stretch 14 20 1.08299 0.00003
21 Bend 1 2 3 121.61654 0.00015
22 Bend 1 2 10 121.13463 0.00017
23 Bend 1 6 5 120.88385 -0.00005
24 Bend 1 6 17 119.88008 0.00003
25 Bend 1 13 14 118.69006 0.00000
26 Bend 2 1 6 117.70033 -0.00017
27 Bend 2 1 13 117.96901 0.00003
28 Bend 2 3 4 118.95465 0.00014
29 Bend 2 3 15 120.37592 -0.00006
30 Bend 2 10 11 116.88776 -0.00011
31 Bend 2 10 12 117.22269 0.00009
32 Bend 3 2 10 117.24435 -0.00031
33 Bend 3 4 5 121.10834 -0.00001
34 Bend 3 4 7 119.24427 -0.00004
35 Bend 4 3 15 120.66498 -0.00008
36 Bend 4 5 6 119.68428 -0.00006
37 Bend 4 5 16 119.26859 0.00005
38 Bend 4 7 8 117.26780 -0.00007
39 Bend 4 7 9 117.59819 0.00008
40 Bend 5 4 7 119.64700 0.00005
41 Bend 5 6 17 119.23602 0.00002
42 Bend 6 1 13 124.29872 0.00014
43 Bend 6 5 16 121.04434 0.00001
44 Bend 8 7 9 125.13361 -0.00001
45 Bend 11 10 12 125.86189 0.00002
46 Bend 13 14 18 105.27904 0.00005
47 Bend 13 14 19 111.01929 -0.00004
48 Bend 13 14 20 110.99127 0.00004
49 Bend 18 14 19 109.66902 -0.00006
50 Bend 18 14 20 109.66445 0.00000
51 Bend 19 14 20 110.10605 0.00001
52 Torsion 1 2 3 4 2.66533 0.00007
53 Torsion 1 2 3 15 -178.09691 -0.00001
54 Torsion 1 2 10 11 140.13992 0.00008
55 Torsion 1 2 10 12 -41.65941 -0.00010
56 Torsion 1 6 5 4 1.35854 0.00004
57 Torsion 1 6 5 16 -179.25358 0.00001
58 Torsion 1 13 14 18 -179.35581 -0.00001
59 Torsion 1 13 14 19 62.03979 0.00005
60 Torsion 1 13 14 20 -60.77145 0.00004
61 Torsion 2 1 6 5 -0.36617 -0.00003
62 Torsion 2 1 6 17 179.55147 -0.00001
63 Torsion 2 1 13 14 -178.94536 -0.00002
64 Torsion 2 3 4 5 -1.63386 -0.00006
65 Torsion 2 3 4 7 178.59549 -0.00005
66 Torsion 3 2 1 6 -1.67614 -0.00001
67 Torsion 3 2 1 13 176.35755 -0.00001
68 Torsion 3 2 10 11 -40.61817 0.00006
69 Torsion 3 2 10 12 137.58250 -0.00012
70 Torsion 3 4 5 6 -0.35455 0.00001
71 Torsion 3 4 5 16 -179.75335 0.00003
72 Torsion 3 4 7 8 -178.85542 -0.00012
73 Torsion 3 4 7 9 1.36069 0.00007
74 Torsion 4 3 2 10 -176.57268 0.00008
75 Torsion 4 5 6 17 -178.55962 0.00002
76 Torsion 5 4 3 15 179.13065 0.00001
77 Torsion 5 4 7 8 1.37053 -0.00010
78 Torsion 5 4 7 9 -178.41337 0.00008
79 Torsion 5 6 1 13 -178.26392 -0.00003
80 Torsion 6 1 2 10 177.53240 -0.00003
81 Torsion 6 1 13 14 -1.05283 -0.00003
82 Torsion 6 5 4 7 179.41519 -0.00000
83 Torsion 7 4 3 15 -0.64000 0.00002
84 Torsion 7 4 5 16 0.01639 0.00002
85 Torsion 10 2 1 13 -4.43391 -0.00003
86 Torsion 10 2 3 15 2.66507 0.00001
87 Torsion 13 1 6 17 1.65373 -0.00001
88 Torsion 16 5 6 17 0.82825 -0.00001
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
****************************************************
* *
* 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 Nov 5 09:49:00 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C7H6N2O5-90424.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: 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
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 7 N : 2 O : 5 H : 6
number of electrons: spin up= 37 ( 37 per task) down= 37 ( 37 per task) (Fourier space)
number of orbitals : spin up= 37 ( 37 per task) down= 37 ( 37 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -11.991 -26.734 2.940 >
a2=< -24.285 10.932 0.359 >
a3=< 0.937 1.506 17.518 >
reciprocal: b1=< -0.087 -0.194 0.021 >
b2=< -0.215 0.097 0.003 >
b3=< 0.019 0.031 0.355 >
lattice: a= 29.448 b= 26.635 c= 17.608
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 13810.4
density cutoff=100.000 fft=140x126x 80( 329851 waves 10307 per task)
wavefnc cutoff= 50.000 fft=140x126x 80( 116575 waves 3642 per task)
technical parameters:
time step= 5.80 fictitious 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 Nov 5 09:49:22 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1430338361E+03 -0.51475E-05 0.36852E-03
20 -0.1430338496E+03 -0.26362E-06 0.42766E-06
30 -0.1430338501E+03 -0.89678E-07 0.19902E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Mon Nov 5 09:50:16 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 37.00000 down= 37.00000 (real space)
total energy : -0.1430338501E+03 ( -0.71517E+01/ion)
total orbital energy: -0.4041078181E+02 ( -0.10922E+01/electron)
hartree energy : 0.5751930381E+03 ( 0.15546E+02/electron)
exc-corr energy : -0.3684220667E+02 ( -0.99574E+00/electron)
ion-ion energy : 0.4615587320E+03 ( 0.23078E+02/ion)
kinetic (planewave) : 0.1006962887E+03 ( 0.27215E+01/electron)
V_local (planewave) : -0.1238447247E+04 ( -0.33472E+02/electron)
V_nl (planewave) : -0.5192455398E+01 ( -0.14034E+00/electron)
V_Coul (planewave) : 0.1150386076E+04 ( 0.31092E+02/electron)
V_xc. (planewave) : -0.4785344440E+02 ( -0.12933E+01/electron)
Virial Coefficient : -0.1401313518E+01
orbital energies:
-0.2495191E+00 ( -6.790eV)
-0.2572713E+00 ( -7.001eV)
-0.2602234E+00 ( -7.081eV)
-0.2738160E+00 ( -7.451eV)
-0.2799744E+00 ( -7.619eV)
-0.2892379E+00 ( -7.871eV)
-0.2949956E+00 ( -8.027eV)
-0.2977647E+00 ( -8.103eV)
-0.3389402E+00 ( -9.223eV)
-0.3391907E+00 ( -9.230eV)
-0.3790935E+00 ( -10.316eV)
-0.3933780E+00 ( -10.704eV)
-0.4159582E+00 ( -11.319eV)
-0.4198809E+00 ( -11.426eV)
-0.4437623E+00 ( -12.075eV)
-0.4607831E+00 ( -12.539eV)
-0.4661730E+00 ( -12.685eV)
-0.4705723E+00 ( -12.805eV)
-0.4866640E+00 ( -13.243eV)
-0.4939867E+00 ( -13.442eV)
-0.4987638E+00 ( -13.572eV)
-0.5112297E+00 ( -13.911eV)
-0.5135637E+00 ( -13.975eV)
-0.5350398E+00 ( -14.559eV)
-0.5480832E+00 ( -14.914eV)
-0.5937933E+00 ( -16.158eV)
-0.6393760E+00 ( -17.398eV)
-0.6686316E+00 ( -18.195eV)
-0.7059444E+00 ( -19.210eV)
-0.7495322E+00 ( -20.396eV)
-0.7770047E+00 ( -21.144eV)
-0.8479404E+00 ( -23.074eV)
-0.9819111E+00 ( -26.719eV)
-0.9882661E+00 ( -26.892eV)
-0.1037983E+01 ( -28.245eV)
-0.1145321E+01 ( -31.166eV)
-0.1151821E+01 ( -31.343eV)
Total PSPW energy : -0.1430338501E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0226, -0.0058, -0.0006 )
spin down ( -0.0226, -0.0058, -0.0006 )
total ( -0.0226, -0.0058, -0.0006 )
ionic ( -0.0137, -0.0395, 0.0025 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.6627, -2.4969, 0.2326 ) au
|mu| = 2.5938 au, 6.5924 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C7H6N2O5-90424.movecs
== Timing ==
cputime in seconds
prologue : 0.218695E+02
main loop : 0.542988E+02
epilogue : 0.857476E+01
total : 0.847430E+02
cputime/step: 0.987250E+00 ( 55 evalulations, 24 linesearches)
Time spent doing total step percent
total time : 0.847749E+02 0.154136E+01 100.0 %
i/o time : 0.987488E+01 0.179543E+00 11.6 %
FFTs : 0.114866E+02 0.208848E+00 13.5 %
dot products : 0.316730E+01 0.575873E-01 3.7 %
geodesic : 0.581489E+01 0.105725E+00 6.9 %
ffm_dgemm : 0.981662E+00 0.178484E-01 1.2 %
fmf_dgemm : 0.486565E+01 0.884663E-01 5.7 %
mmm_dgemm : 0.661495E-01 0.120272E-02 0.1 %
m_diagonalize : 0.350397E-01 0.637085E-03 0.0 %
exchange correlation : 0.530322E+01 0.964222E-01 6.3 %
local pseudopotentials : 0.429194E+00 0.780352E-02 0.5 %
non-local pseudopotentials : 0.733655E+01 0.133392E+00 8.7 %
structure factors : 0.135471E+00 0.246312E-02 0.2 %
phase factors : 0.154018E-03 0.280033E-05 0.0 %
masking and packing : 0.472290E+01 0.858708E-01 5.6 %
queue fft : 0.211506E+02 0.384556E+00 24.9 %
queue fft (serial) : 0.104826E+02 0.190592E+00 12.4 %
queue fft (message passing): 0.101988E+02 0.185432E+00 12.0 %
non-local psp FFM : 0.225143E+01 0.409351E-01 2.7 %
non-local psp FMF : 0.487361E+01 0.886111E-01 5.7 %
non-local psp FFM A : 0.894304E-01 0.162601E-02 0.1 %
non-local psp FFM B : 0.183390E+01 0.333437E-01 2.2 %
>>> JOB COMPLETED AT Mon Nov 5 09:50:25 2018 <<<
Line search:
step= 1.00 grad=-4.2D-06 hess= 2.1D-06 energy= -143.033850 mode=accept
new step= 1.00 predicted energy= -143.033850
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 24
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.28681501 -1.34182565 0.13763763
2 C 6.0000 -0.86518551 -0.06199374 0.05813641
3 C 6.0000 -0.09589552 1.06916700 -0.05665992
4 C 6.0000 1.27371424 0.93830869 -0.14910158
5 C 6.0000 1.87764609 -0.30325663 -0.09478597
6 C 6.0000 1.10409500 -1.43171496 0.06086622
7 N 7.0000 2.09854864 2.13950750 -0.30374931
8 O 8.0000 3.31368401 1.98002325 -0.40446890
9 O 8.0000 1.52403030 3.22531371 -0.32148801
10 N 7.0000 -2.32489438 0.11437909 0.07773920
11 O 8.0000 -2.76103222 1.06342818 0.72252286
12 O 8.0000 -2.99324013 -0.67707253 -0.57531050
13 O 8.0000 -1.09767982 -2.38485918 0.32089513
14 C 6.0000 -0.52563519 -3.68788699 0.42752382
15 H 1.0000 -0.55556914 2.03640194 -0.08559791
16 H 1.0000 2.94454916 -0.37021135 -0.16604479
17 H 1.0000 1.58111756 -2.38807408 0.12437085
18 H 1.0000 -1.36108954 -4.35452733 0.55797954
19 H 1.0000 0.13239528 -3.75472343 1.28544505
20 H 1.0000 0.01196455 -3.95018322 -0.47523540
Atomic Mass
-----------
C 12.000000
N 14.003070
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 888.2037356031
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.1009313054 -0.5001302975 -0.1932227150
****************************************************
* *
* 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 Nov 5 09:50:25 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C7H6N2O5-90424.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: 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
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 7 N : 2 O : 5 H : 6
number of electrons: spin up= 37 ( 37 per task) down= 37 ( 37 per task) (Fourier space)
number of orbitals : spin up= 37 ( 37 per task) down= 37 ( 37 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -11.991 -26.734 2.940 >
a2=< -24.285 10.932 0.359 >
a3=< 0.937 1.506 17.518 >
reciprocal: b1=< -0.087 -0.194 0.021 >
b2=< -0.215 0.097 0.003 >
b3=< 0.019 0.031 0.355 >
lattice: a= 29.448 b= 26.635 c= 17.608
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 13810.4
density cutoff=100.000 fft=140x126x 80( 329851 waves 10307 per task)
wavefnc cutoff= 50.000 fft=140x126x 80( 116575 waves 3642 per task)
technical parameters:
time step= 5.80 fictitious 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 Nov 5 09:50:46 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1430338502E+03 -0.39419E-07 0.20003E-10
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Mon Nov 5 09:50:51 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 37.00000 down= 37.00000 (real space)
total energy : -0.1430338502E+03 ( -0.71517E+01/ion)
total orbital energy: -0.4041078287E+02 ( -0.10922E+01/electron)
hartree energy : 0.5751930370E+03 ( 0.15546E+02/electron)
exc-corr energy : -0.3684220662E+02 ( -0.99574E+00/electron)
ion-ion energy : 0.4615587320E+03 ( 0.23078E+02/ion)
kinetic (planewave) : 0.1006962884E+03 ( 0.27215E+01/electron)
V_local (planewave) : -0.1238447246E+04 ( -0.33472E+02/electron)
V_nl (planewave) : -0.5192455051E+01 ( -0.14034E+00/electron)
V_Coul (planewave) : 0.1150386074E+04 ( 0.31092E+02/electron)
V_xc. (planewave) : -0.4785344433E+02 ( -0.12933E+01/electron)
Virial Coefficient : -0.1401313529E+01
orbital energies:
-0.2495191E+00 ( -6.790eV)
-0.2572714E+00 ( -7.001eV)
-0.2602235E+00 ( -7.081eV)
-0.2738161E+00 ( -7.451eV)
-0.2799745E+00 ( -7.619eV)
-0.2892380E+00 ( -7.871eV)
-0.2949957E+00 ( -8.027eV)
-0.2977647E+00 ( -8.103eV)
-0.3389402E+00 ( -9.223eV)
-0.3391907E+00 ( -9.230eV)
-0.3790935E+00 ( -10.316eV)
-0.3933780E+00 ( -10.704eV)
-0.4159582E+00 ( -11.319eV)
-0.4198809E+00 ( -11.426eV)
-0.4437623E+00 ( -12.075eV)
-0.4607831E+00 ( -12.539eV)
-0.4661730E+00 ( -12.685eV)
-0.4705724E+00 ( -12.805eV)
-0.4866640E+00 ( -13.243eV)
-0.4939867E+00 ( -13.442eV)
-0.4987638E+00 ( -13.572eV)
-0.5112297E+00 ( -13.911eV)
-0.5135637E+00 ( -13.975eV)
-0.5350398E+00 ( -14.559eV)
-0.5480832E+00 ( -14.914eV)
-0.5937933E+00 ( -16.158eV)
-0.6393760E+00 ( -17.398eV)
-0.6686316E+00 ( -18.195eV)
-0.7059444E+00 ( -19.210eV)
-0.7495323E+00 ( -20.396eV)
-0.7770047E+00 ( -21.144eV)
-0.8479405E+00 ( -23.074eV)
-0.9819112E+00 ( -26.719eV)
-0.9882661E+00 ( -26.892eV)
-0.1037983E+01 ( -28.245eV)
-0.1145321E+01 ( -31.166eV)
-0.1151821E+01 ( -31.343eV)
Total PSPW energy : -0.1430338502E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0226, -0.0058, -0.0006 )
spin down ( -0.0226, -0.0058, -0.0006 )
total ( -0.0226, -0.0058, -0.0006 )
ionic ( -0.0137, -0.0395, 0.0025 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.6627, -2.4969, 0.2326 ) au
|mu| = 2.5938 au, 6.5923 Debye
Translation force removed: ( 0.00001 0.00002 0.00002)
============= Ion Gradients =================
Ion Forces:
1 C ( 0.000004 0.000017 0.000066 )
2 C ( -0.000151 0.000007 0.000044 )
3 C ( -0.000052 0.000045 -0.000320 )
4 C ( 0.000075 -0.000030 -0.000018 )
5 C ( -0.000084 -0.000105 0.000133 )
6 C ( 0.000060 0.000057 -0.000069 )
7 N ( 0.000044 -0.000133 0.000019 )
8 O ( 0.000050 0.000002 0.000013 )
9 O ( -0.000026 0.000115 0.000221 )
10 N ( 0.000138 0.000033 0.000124 )
11 O ( -0.000115 0.000004 -0.000012 )
12 O ( -0.000052 -0.000150 -0.000087 )
13 O ( 0.000043 0.000088 -0.000137 )
14 C ( 0.000047 0.000038 0.000036 )
15 H ( -0.000022 0.000017 0.000026 )
16 H ( 0.000054 0.000035 -0.000035 )
17 H ( 0.000024 -0.000055 -0.000027 )
18 H ( -0.000029 0.000032 -0.000060 )
19 H ( 0.000104 -0.000002 -0.000039 )
20 H ( 0.000004 0.000007 -0.000079 )
C.O.M. ( -0.000000 0.000000 0.000000 )
===============================================
|F| = 0.652842E-03
|F|/nion = 0.326421E-04
max|Fatom|= 0.327222E-03 ( 0.017eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C7H6N2O5-90424.movecs
== Timing ==
cputime in seconds
prologue : 0.210711E+02
main loop : 0.609674E+01
epilogue : 0.867467E+01
total : 0.358425E+02
cputime/step: 0.121935E+01 ( 5 evalulations, 1 linesearches)
Time spent doing total step percent
total time : 0.358739E+02 0.717477E+01 100.0 %
i/o time : 0.999291E+01 0.199858E+01 27.9 %
FFTs : 0.112010E+01 0.224020E+00 3.1 %
dot products : 0.491423E+00 0.982845E-01 1.4 %
geodesic : 0.228567E+00 0.457133E-01 0.6 %
ffm_dgemm : 0.367820E-01 0.735641E-02 0.1 %
fmf_dgemm : 0.215176E+00 0.430352E-01 0.6 %
mmm_dgemm : 0.112772E-02 0.225544E-03 0.0 %
m_diagonalize : 0.271702E-02 0.543404E-03 0.0 %
exchange correlation : 0.481399E+00 0.962799E-01 1.3 %
local pseudopotentials : 0.103858E+01 0.207717E+00 2.9 %
non-local pseudopotentials : 0.893843E+00 0.178769E+00 2.5 %
structure factors : 0.187115E-01 0.374230E-02 0.1 %
phase factors : 0.157833E-03 0.315666E-04 0.0 %
masking and packing : 0.488455E+00 0.976909E-01 1.4 %
queue fft : 0.192473E+01 0.384946E+00 5.4 %
queue fft (serial) : 0.949312E+00 0.189862E+00 2.6 %
queue fft (message passing): 0.936000E+00 0.187200E+00 2.6 %
non-local psp FFM : 0.203008E+00 0.406016E-01 0.6 %
non-local psp FMF : 0.444789E+00 0.889578E-01 1.2 %
non-local psp FFM A : 0.824254E-02 0.164851E-02 0.0 %
non-local psp FFM B : 0.167991E+00 0.335982E-01 0.5 %
>>> JOB COMPLETED AT Mon Nov 5 09:51:01 2018 <<<
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 24 -143.03385017 -2.1D-06 0.00021 0.00006 0.00154 0.00782 4552.6
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 1.40670 0.00004
2 Stretch 1 6 1.39592 -0.00000
3 Stretch 1 13 1.33379 0.00021
4 Stretch 2 3 1.37277 -0.00007
5 Stretch 2 10 1.47046 -0.00003
6 Stretch 3 4 1.37895 -0.00017
7 Stretch 3 15 1.07130 -0.00002
8 Stretch 4 5 1.38173 0.00001
9 Stretch 4 7 1.46531 0.00002
10 Stretch 5 6 1.37696 0.00014
11 Stretch 5 16 1.07137 -0.00005
12 Stretch 6 17 1.07061 -0.00006
13 Stretch 7 8 1.22969 -0.00005
14 Stretch 7 9 1.22856 -0.00010
15 Stretch 10 11 1.22746 -0.00005
16 Stretch 10 12 1.22456 -0.00016
17 Stretch 13 14 1.42706 0.00006
18 Stretch 14 18 1.07676 -0.00001
19 Stretch 14 19 1.08328 -0.00006
20 Stretch 14 20 1.08295 -0.00002
21 Bend 1 2 3 121.60099 0.00009
22 Bend 1 2 10 121.09928 0.00010
23 Bend 1 6 5 120.87767 -0.00002
24 Bend 1 6 17 119.88237 0.00002
25 Bend 1 13 14 118.72525 0.00009
26 Bend 2 1 6 117.72031 -0.00013
27 Bend 2 1 13 117.98798 0.00004
28 Bend 2 3 4 118.94739 0.00009
29 Bend 2 3 15 120.38187 -0.00004
30 Bend 2 10 11 116.90176 -0.00010
31 Bend 2 10 12 117.20418 0.00007
32 Bend 3 2 10 117.29526 -0.00018
33 Bend 3 4 5 121.11519 -0.00001
34 Bend 3 4 7 119.23392 -0.00007
35 Bend 4 3 15 120.66669 -0.00005
36 Bend 4 5 6 119.68905 -0.00002
37 Bend 4 5 16 119.26181 0.00003
38 Bend 4 7 8 117.29491 0.00001
39 Bend 4 7 9 117.56738 -0.00001
40 Bend 5 4 7 119.65067 0.00008
41 Bend 5 6 17 119.23993 0.00000
42 Bend 6 1 13 124.26040 0.00008
43 Bend 6 5 16 121.04685 -0.00000
44 Bend 8 7 9 125.13768 0.00000
45 Bend 11 10 12 125.86867 0.00003
46 Bend 13 14 18 105.26822 0.00004
47 Bend 13 14 19 111.03928 -0.00002
48 Bend 13 14 20 110.96889 0.00002
49 Bend 18 14 19 109.70408 -0.00003
50 Bend 18 14 20 109.64640 -0.00001
51 Bend 19 14 20 110.10240 0.00000
52 Torsion 1 2 3 4 2.60285 0.00004
53 Torsion 1 2 3 15 -178.12424 -0.00002
54 Torsion 1 2 10 11 140.13862 -0.00000
55 Torsion 1 2 10 12 -41.58544 -0.00002
56 Torsion 1 6 5 4 1.30980 0.00001
57 Torsion 1 6 5 16 -179.24459 0.00003
58 Torsion 1 13 14 18 -179.39097 0.00002
59 Torsion 1 13 14 19 61.95881 0.00004
60 Torsion 1 13 14 20 -60.84606 0.00004
61 Torsion 2 1 6 5 -0.35048 -0.00004
62 Torsion 2 1 6 17 179.58080 -0.00001
63 Torsion 2 1 13 14 -178.90552 -0.00000
64 Torsion 2 3 4 5 -1.60624 -0.00006
65 Torsion 2 3 4 7 178.56407 -0.00009
66 Torsion 3 2 1 6 -1.63553 0.00001
67 Torsion 3 2 1 13 176.41692 0.00002
68 Torsion 3 2 10 11 -40.61896 -0.00001
69 Torsion 3 2 10 12 137.65698 -0.00003
70 Torsion 3 4 5 6 -0.32744 0.00003
71 Torsion 3 4 5 16 -179.78301 0.00002
72 Torsion 3 4 7 8 -178.84998 0.00001
73 Torsion 3 4 7 9 1.21356 -0.00009
74 Torsion 4 3 2 10 -176.63552 0.00004
75 Torsion 4 5 6 17 -178.62192 -0.00001
76 Torsion 5 4 3 15 179.12299 0.00000
77 Torsion 5 4 7 8 1.31779 -0.00003
78 Torsion 5 4 7 9 -178.61866 -0.00012
79 Torsion 5 6 1 13 -178.26959 -0.00004
80 Torsion 6 1 2 10 177.57403 0.00001
81 Torsion 6 1 13 14 -0.99156 -0.00000
82 Torsion 6 5 4 7 179.50155 0.00007
83 Torsion 7 4 3 15 -0.70670 -0.00003
84 Torsion 7 4 5 16 0.04598 0.00005
85 Torsion 10 2 1 13 -4.37352 0.00001
86 Torsion 10 2 3 15 2.63739 -0.00002
87 Torsion 13 1 6 17 1.66169 -0.00001
88 Torsion 16 5 6 17 0.82370 0.00000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
****************************************************
* *
* 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 Nov 5 09:51:01 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C7H6N2O5-90424.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: 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
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 7 N : 2 O : 5 H : 6
number of electrons: spin up= 37 ( 37 per task) down= 37 ( 37 per task) (Fourier space)
number of orbitals : spin up= 37 ( 37 per task) down= 37 ( 37 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -11.991 -26.734 2.940 >
a2=< -24.285 10.932 0.359 >
a3=< 0.937 1.506 17.518 >
reciprocal: b1=< -0.087 -0.194 0.021 >
b2=< -0.215 0.097 0.003 >
b3=< 0.019 0.031 0.355 >
lattice: a= 29.448 b= 26.635 c= 17.608
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 13810.4
density cutoff=100.000 fft=140x126x 80( 329851 waves 10307 per task)
wavefnc cutoff= 50.000 fft=140x126x 80( 116575 waves 3642 per task)
technical parameters:
time step= 5.80 fictitious 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 Nov 5 09:51:22 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1430338450E+03 -0.25419E-05 0.16009E-03
20 -0.1430338514E+03 -0.12074E-06 0.20247E-06
30 -0.1430338515E+03 -0.93471E-07 0.73803E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Mon Nov 5 09:52:10 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 37.00000 down= 37.00000 (real space)
total energy : -0.1430338515E+03 ( -0.71517E+01/ion)
total orbital energy: -0.4041066073E+02 ( -0.10922E+01/electron)
hartree energy : 0.5751930930E+03 ( 0.15546E+02/electron)
exc-corr energy : -0.3684206229E+02 ( -0.99573E+00/electron)
ion-ion energy : 0.4615587090E+03 ( 0.23078E+02/ion)
kinetic (planewave) : 0.1006956424E+03 ( 0.27215E+01/electron)
V_local (planewave) : -0.1238446972E+04 ( -0.33472E+02/electron)
V_nl (planewave) : -0.5192262126E+01 ( -0.14033E+00/electron)
V_Coul (planewave) : 0.1150386186E+04 ( 0.31092E+02/electron)
V_xc. (planewave) : -0.4785325556E+02 ( -0.12933E+01/electron)
Virial Coefficient : -0.1401314891E+01
orbital energies:
-0.2495050E+00 ( -6.789eV)
-0.2572698E+00 ( -7.001eV)
-0.2602220E+00 ( -7.081eV)
-0.2738288E+00 ( -7.451eV)
-0.2799762E+00 ( -7.619eV)
-0.2892425E+00 ( -7.871eV)
-0.2949887E+00 ( -8.027eV)
-0.2977767E+00 ( -8.103eV)
-0.3389605E+00 ( -9.224eV)
-0.3391715E+00 ( -9.229eV)
-0.3791045E+00 ( -10.316eV)
-0.3933755E+00 ( -10.704eV)
-0.4159477E+00 ( -11.319eV)
-0.4198698E+00 ( -11.425eV)
-0.4437739E+00 ( -12.076eV)
-0.4607791E+00 ( -12.539eV)
-0.4661779E+00 ( -12.685eV)
-0.4705737E+00 ( -12.805eV)
-0.4866477E+00 ( -13.242eV)
-0.4939884E+00 ( -13.442eV)
-0.4987648E+00 ( -13.572eV)
-0.5112242E+00 ( -13.911eV)
-0.5135647E+00 ( -13.975eV)
-0.5350370E+00 ( -14.559eV)
-0.5480862E+00 ( -14.914eV)
-0.5937909E+00 ( -16.158eV)
-0.6393662E+00 ( -17.398eV)
-0.6686540E+00 ( -18.195eV)
-0.7059485E+00 ( -19.210eV)
-0.7495323E+00 ( -20.396eV)
-0.7770154E+00 ( -21.144eV)
-0.8479362E+00 ( -23.074eV)
-0.9818922E+00 ( -26.719eV)
-0.9882344E+00 ( -26.891eV)
-0.1038011E+01 ( -28.246eV)
-0.1145304E+01 ( -31.166eV)
-0.1151789E+01 ( -31.342eV)
Total PSPW energy : -0.1430338515E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0227, -0.0059, -0.0005 )
spin down ( -0.0227, -0.0059, -0.0005 )
total ( -0.0227, -0.0059, -0.0005 )
ionic ( -0.0137, -0.0397, 0.0026 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.6627, -2.4962, 0.2317 ) au
|mu| = 2.5931 au, 6.5905 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C7H6N2O5-90424.movecs
== Timing ==
cputime in seconds
prologue : 0.210630E+02
main loop : 0.482992E+02
epilogue : 0.790227E+01
total : 0.772645E+02
cputime/step: 0.985699E+00 ( 49 evalulations, 21 linesearches)
Time spent doing total step percent
total time : 0.772965E+02 0.157748E+01 100.0 %
i/o time : 0.921856E+01 0.188134E+00 11.9 %
FFTs : 0.102499E+02 0.209181E+00 13.3 %
dot products : 0.277770E+01 0.566878E-01 3.6 %
geodesic : 0.508944E+01 0.103866E+00 6.6 %
ffm_dgemm : 0.855626E+00 0.174618E-01 1.1 %
fmf_dgemm : 0.427567E+01 0.872586E-01 5.5 %
mmm_dgemm : 0.540214E-01 0.110248E-02 0.1 %
m_diagonalize : 0.314965E-01 0.642786E-03 0.0 %
exchange correlation : 0.470879E+01 0.960977E-01 6.1 %
local pseudopotentials : 0.437725E+00 0.893316E-02 0.6 %
non-local pseudopotentials : 0.653010E+01 0.133267E+00 8.4 %
structure factors : 0.115923E+00 0.236578E-02 0.1 %
phase factors : 0.151156E-03 0.308482E-05 0.0 %
masking and packing : 0.407085E+01 0.830786E-01 5.3 %
queue fft : 0.188472E+02 0.384638E+00 24.4 %
queue fft (serial) : 0.931809E+01 0.190165E+00 12.1 %
queue fft (message passing): 0.914194E+01 0.186570E+00 11.8 %
non-local psp FFM : 0.199282E+01 0.406697E-01 2.6 %
non-local psp FMF : 0.436328E+01 0.890466E-01 5.6 %
non-local psp FFM A : 0.812300E-01 0.165776E-02 0.1 %
non-local psp FFM B : 0.163660E+01 0.334001E-01 2.1 %
>>> JOB COMPLETED AT Mon Nov 5 09:52:18 2018 <<<
Line search:
step= 1.00 grad=-2.0D-06 hess= 7.3D-07 energy= -143.033851 mode=downhill
new step= 1.39 predicted energy= -143.033852
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 25
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.28701857 -1.34160577 0.13677352
2 C 6.0000 -0.86551217 -0.06180732 0.05721740
3 C 6.0000 -0.09599581 1.06920533 -0.05792275
4 C 6.0000 1.27375457 0.93803758 -0.14971622
5 C 6.0000 1.87755357 -0.30360620 -0.09573666
6 C 6.0000 1.10385485 -1.43188671 0.05960861
7 N 7.0000 2.09887877 2.13922993 -0.30257177
8 O 8.0000 3.31389726 1.97980338 -0.40517199
9 O 8.0000 1.52456105 3.22523679 -0.31703383
10 N 7.0000 -2.32522066 0.11412322 0.07763573
11 O 8.0000 -2.76171571 1.06261773 0.72299702
12 O 8.0000 -2.99349265 -0.67748360 -0.57554372
13 O 8.0000 -1.09772809 -2.38458832 0.32030377
14 C 6.0000 -0.52530279 -3.68731277 0.42856156
15 H 1.0000 -0.55543624 2.03656620 -0.08646562
16 H 1.0000 2.94453156 -0.37058175 -0.16712323
17 H 1.0000 1.58064343 -2.38843238 0.12295255
18 H 1.0000 -1.36085591 -4.35397201 0.55844813
19 H 1.0000 0.13215452 -3.75317981 1.28705127
20 H 1.0000 0.01315740 -3.95016324 -0.47358933
Atomic Mass
-----------
C 12.000000
N 14.003070
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 888.2035405814
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.1096450556 -0.5205406661 -0.1817079524
****************************************************
* *
* 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 Nov 5 09:52:18 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C7H6N2O5-90424.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: 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
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 7 N : 2 O : 5 H : 6
number of electrons: spin up= 37 ( 37 per task) down= 37 ( 37 per task) (Fourier space)
number of orbitals : spin up= 37 ( 37 per task) down= 37 ( 37 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -11.991 -26.734 2.940 >
a2=< -24.285 10.932 0.359 >
a3=< 0.937 1.506 17.518 >
reciprocal: b1=< -0.087 -0.194 0.021 >
b2=< -0.215 0.097 0.003 >
b3=< 0.019 0.031 0.355 >
lattice: a= 29.448 b= 26.635 c= 17.608
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 13810.4
density cutoff=100.000 fft=140x126x 80( 329851 waves 10307 per task)
wavefnc cutoff= 50.000 fft=140x126x 80( 116575 waves 3642 per task)
technical parameters:
time step= 5.80 fictitious 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 Nov 5 09:52:40 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1430338507E+03 -0.41060E-06 0.24918E-04
20 -0.1430338518E+03 -0.94264E-07 0.38052E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Mon Nov 5 09:53:16 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 37.00000 down= 37.00000 (real space)
total energy : -0.1430338518E+03 ( -0.71517E+01/ion)
total orbital energy: -0.4041066133E+02 ( -0.10922E+01/electron)
hartree energy : 0.5751930718E+03 ( 0.15546E+02/electron)
exc-corr energy : -0.3684200239E+02 ( -0.99573E+00/electron)
ion-ion energy : 0.4615587065E+03 ( 0.23078E+02/ion)
kinetic (planewave) : 0.1006953823E+03 ( 0.27215E+01/electron)
V_local (planewave) : -0.1238446822E+04 ( -0.33472E+02/electron)
V_nl (planewave) : -0.5192187582E+01 ( -0.14033E+00/electron)
V_Coul (planewave) : 0.1150386144E+04 ( 0.31092E+02/electron)
V_xc. (planewave) : -0.4785317718E+02 ( -0.12933E+01/electron)
Virial Coefficient : -0.1401315933E+01
orbital energies:
-0.2495012E+00 ( -6.789eV)
-0.2572654E+00 ( -7.001eV)
-0.2602240E+00 ( -7.081eV)
-0.2738349E+00 ( -7.451eV)
-0.2799762E+00 ( -7.619eV)
-0.2892424E+00 ( -7.871eV)
-0.2949901E+00 ( -8.027eV)
-0.2977815E+00 ( -8.103eV)
-0.3389688E+00 ( -9.224eV)
-0.3391658E+00 ( -9.229eV)
-0.3791099E+00 ( -10.316eV)
-0.3933758E+00 ( -10.704eV)
-0.4159436E+00 ( -11.318eV)
-0.4198667E+00 ( -11.425eV)
-0.4437798E+00 ( -12.076eV)
-0.4607763E+00 ( -12.538eV)
-0.4661816E+00 ( -12.686eV)
-0.4705753E+00 ( -12.805eV)
-0.4866438E+00 ( -13.242eV)
-0.4939907E+00 ( -13.442eV)
-0.4987621E+00 ( -13.572eV)
-0.5112209E+00 ( -13.911eV)
-0.5135668E+00 ( -13.975eV)
-0.5350377E+00 ( -14.559eV)
-0.5480880E+00 ( -14.914eV)
-0.5937913E+00 ( -16.158eV)
-0.6393620E+00 ( -17.398eV)
-0.6686644E+00 ( -18.195eV)
-0.7059513E+00 ( -19.210eV)
-0.7495327E+00 ( -20.396eV)
-0.7770206E+00 ( -21.144eV)
-0.8479356E+00 ( -23.074eV)
-0.9818814E+00 ( -26.719eV)
-0.9882257E+00 ( -26.891eV)
-0.1038023E+01 ( -28.246eV)
-0.1145294E+01 ( -31.165eV)
-0.1151780E+01 ( -31.342eV)
Total PSPW energy : -0.1430338518E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0227, -0.0060, -0.0004 )
spin down ( -0.0227, -0.0060, -0.0004 )
total ( -0.0227, -0.0060, -0.0004 )
ionic ( -0.0138, -0.0397, 0.0027 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.6625, -2.4960, 0.2316 ) au
|mu| = 2.5928 au, 6.5899 Debye
Translation force removed: ( 0.00001 0.00000 0.00002)
============= Ion Gradients =================
Ion Forces:
1 C ( 0.000033 -0.000008 0.000049 )
2 C ( -0.000073 -0.000016 0.000022 )
3 C ( -0.000029 -0.000012 -0.000191 )
4 C ( 0.000017 0.000007 0.000068 )
5 C ( -0.000012 -0.000023 0.000088 )
6 C ( 0.000038 0.000020 -0.000057 )
7 N ( 0.000017 -0.000036 0.000055 )
8 O ( 0.000001 -0.000021 0.000112 )
9 O ( -0.000011 0.000069 -0.000001 )
10 N ( 0.000055 0.000009 0.000005 )
11 O ( -0.000022 -0.000010 -0.000061 )
12 O ( -0.000033 -0.000068 -0.000014 )
13 O ( -0.000005 0.000029 -0.000055 )
14 C ( 0.000029 0.000043 0.000004 )
15 H ( -0.000022 0.000018 0.000013 )
16 H ( 0.000000 0.000053 -0.000026 )
17 H ( 0.000008 -0.000006 -0.000041 )
18 H ( -0.000003 0.000034 -0.000003 )
19 H ( 0.000058 0.000000 -0.000050 )
20 H ( -0.000006 0.000031 -0.000056 )
C.O.M. ( 0.000000 0.000000 0.000000 )
===============================================
|F| = 0.354493E-03
|F|/nion = 0.177246E-04
max|Fatom|= 0.193814E-03 ( 0.010eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C7H6N2O5-90424.movecs
== Timing ==
cputime in seconds
prologue : 0.210855E+02
main loop : 0.375808E+02
epilogue : 0.868899E+01
total : 0.673553E+02
cputime/step: 0.101570E+01 ( 37 evalulations, 16 linesearches)
Time spent doing total step percent
total time : 0.673873E+02 0.182128E+01 100.0 %
i/o time : 0.100061E+02 0.270435E+00 14.8 %
FFTs : 0.776413E+01 0.209841E+00 11.5 %
dot products : 0.235384E+01 0.636173E-01 3.5 %
geodesic : 0.387370E+01 0.104695E+00 5.7 %
ffm_dgemm : 0.652162E+00 0.176260E-01 1.0 %
fmf_dgemm : 0.326167E+01 0.881533E-01 4.8 %
mmm_dgemm : 0.406506E-01 0.109867E-02 0.1 %
m_diagonalize : 0.243797E-01 0.658912E-03 0.0 %
exchange correlation : 0.355272E+01 0.960195E-01 5.3 %
local pseudopotentials : 0.102875E+01 0.278042E-01 1.5 %
non-local pseudopotentials : 0.517233E+01 0.139793E+00 7.7 %
structure factors : 0.936916E-01 0.253220E-02 0.1 %
phase factors : 0.151873E-03 0.410467E-05 0.0 %
masking and packing : 0.313049E+01 0.846078E-01 4.6 %
queue fft : 0.142620E+02 0.385459E+00 21.2 %
queue fft (serial) : 0.706767E+01 0.191018E+00 10.5 %
queue fft (message passing): 0.690352E+01 0.186582E+00 10.2 %
non-local psp FFM : 0.151014E+01 0.408145E-01 2.2 %
non-local psp FMF : 0.330090E+01 0.892136E-01 4.9 %
non-local psp FFM A : 0.611234E-01 0.165198E-02 0.1 %
non-local psp FFM B : 0.123753E+01 0.334466E-01 1.8 %
>>> JOB COMPLETED AT Mon Nov 5 09:53:26 2018 <<<
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 25 -143.03385182 -1.6D-06 0.00012 0.00004 0.00167 0.00842 4697.6
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 1.40672 0.00004
2 Stretch 1 6 1.39593 -0.00000
3 Stretch 1 13 1.33370 0.00012
4 Stretch 2 3 1.37281 -0.00002
5 Stretch 2 10 1.47041 0.00001
6 Stretch 3 4 1.37907 -0.00006
7 Stretch 3 15 1.07130 -0.00002
8 Stretch 4 5 1.38173 0.00003
9 Stretch 4 7 1.46528 0.00002
10 Stretch 5 6 1.37687 0.00006
11 Stretch 5 16 1.07146 0.00000
12 Stretch 6 17 1.07066 -0.00001
13 Stretch 7 8 1.22972 -0.00000
14 Stretch 7 9 1.22860 -0.00005
15 Stretch 10 11 1.22746 0.00001
16 Stretch 10 12 1.22469 -0.00005
17 Stretch 13 14 1.42705 0.00008
18 Stretch 14 18 1.07678 0.00001
19 Stretch 14 19 1.08333 -0.00001
20 Stretch 14 20 1.08301 -0.00001
21 Bend 1 2 3 121.58493 0.00003
22 Bend 1 2 10 121.08488 0.00003
23 Bend 1 6 5 120.87250 0.00000
24 Bend 1 6 17 119.88208 0.00000
25 Bend 1 13 14 118.71814 0.00008
26 Bend 2 1 6 117.73978 -0.00005
27 Bend 2 1 13 117.98698 0.00003
28 Bend 2 3 4 118.94527 0.00004
29 Bend 2 3 15 120.38271 -0.00002
30 Bend 2 10 11 116.92183 -0.00001
31 Bend 2 10 12 117.19046 -0.00000
32 Bend 3 2 10 117.32596 -0.00006
33 Bend 3 4 5 121.12482 -0.00001
34 Bend 3 4 7 119.22767 -0.00007
35 Bend 4 3 15 120.66873 -0.00002
36 Bend 4 5 6 119.68487 -0.00001
37 Bend 4 5 16 119.25716 0.00003
38 Bend 4 7 8 117.31023 0.00005
39 Bend 4 7 9 117.55625 -0.00004
40 Bend 5 4 7 119.64720 0.00008
41 Bend 5 6 17 119.24536 -0.00000
42 Bend 6 1 13 124.24223 0.00002
43 Bend 6 5 16 121.05573 -0.00001
44 Bend 8 7 9 125.13348 -0.00001
45 Bend 11 10 12 125.86248 0.00001
46 Bend 13 14 18 105.25245 0.00002
47 Bend 13 14 19 111.04234 -0.00002
48 Bend 13 14 20 110.96521 0.00003
49 Bend 18 14 19 109.73658 -0.00001
50 Bend 18 14 20 109.63480 -0.00002
51 Bend 19 14 20 110.09797 -0.00000
52 Torsion 1 2 3 4 2.55883 0.00004
53 Torsion 1 2 3 15 -178.09617 -0.00001
54 Torsion 1 2 10 11 140.09309 -0.00001
55 Torsion 1 2 10 12 -41.62571 -0.00003
56 Torsion 1 6 5 4 1.29140 0.00003
57 Torsion 1 6 5 16 -179.25734 0.00002
58 Torsion 1 13 14 18 -179.36383 0.00003
59 Torsion 1 13 14 19 61.95490 0.00005
60 Torsion 1 13 14 20 -60.84384 0.00004
61 Torsion 2 1 6 5 -0.31328 -0.00004
62 Torsion 2 1 6 17 179.59472 -0.00002
63 Torsion 2 1 13 14 -178.83208 0.00005
64 Torsion 2 3 4 5 -1.54284 -0.00005
65 Torsion 2 3 4 7 178.66081 -0.00006
66 Torsion 3 2 1 6 -1.64136 0.00001
67 Torsion 3 2 1 13 176.41974 0.00001
68 Torsion 3 2 10 11 -40.64411 -0.00002
69 Torsion 3 2 10 12 137.63709 -0.00004
70 Torsion 3 4 5 6 -0.36062 0.00002
71 Torsion 3 4 5 16 -179.82179 0.00003
72 Torsion 3 4 7 8 -178.72455 0.00004
73 Torsion 3 4 7 9 1.34022 0.00001
74 Torsion 4 3 2 10 -176.70004 0.00005
75 Torsion 4 5 6 17 -178.61717 0.00001
76 Torsion 5 4 3 15 179.11408 0.00000
77 Torsion 5 4 7 8 1.47605 0.00004
78 Torsion 5 4 7 9 -178.45919 0.00001
79 Torsion 5 6 1 13 -178.24207 -0.00004
80 Torsion 6 1 2 10 177.58980 0.00000
81 Torsion 6 1 13 14 -0.90801 0.00004
82 Torsion 6 5 4 7 179.43489 0.00002
83 Torsion 7 4 3 15 -0.68226 -0.00001
84 Torsion 7 4 5 16 -0.02629 0.00003
85 Torsion 10 2 1 13 -4.34909 0.00000
86 Torsion 10 2 3 15 2.64497 -0.00001
87 Torsion 13 1 6 17 1.66592 -0.00002
88 Torsion 16 5 6 17 0.83408 -0.00000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
****************************************************
* *
* 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 Nov 5 09:53:26 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C7H6N2O5-90424.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: 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
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 7 N : 2 O : 5 H : 6
number of electrons: spin up= 37 ( 37 per task) down= 37 ( 37 per task) (Fourier space)
number of orbitals : spin up= 37 ( 37 per task) down= 37 ( 37 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -11.991 -26.734 2.940 >
a2=< -24.285 10.932 0.359 >
a3=< 0.937 1.506 17.518 >
reciprocal: b1=< -0.087 -0.194 0.021 >
b2=< -0.215 0.097 0.003 >
b3=< 0.019 0.031 0.355 >
lattice: a= 29.448 b= 26.635 c= 17.608
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 13810.4
density cutoff=100.000 fft=140x126x 80( 329851 waves 10307 per task)
wavefnc cutoff= 50.000 fft=140x126x 80( 116575 waves 3642 per task)
technical parameters:
time step= 5.80 fictitious 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 Nov 5 09:53:47 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1430338219E+03 -0.11295E-04 0.68862E-03
20 -0.1430338508E+03 -0.55925E-06 0.10755E-05
30 -0.1430338524E+03 -0.95629E-07 0.88273E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Mon Nov 5 09:54:47 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 37.00000 down= 37.00000 (real space)
total energy : -0.1430338524E+03 ( -0.71517E+01/ion)
total orbital energy: -0.4041079983E+02 ( -0.10922E+01/electron)
hartree energy : 0.5752041738E+03 ( 0.15546E+02/electron)
exc-corr energy : -0.3684191764E+02 ( -0.99573E+00/electron)
ion-ion energy : 0.4615699628E+03 ( 0.23078E+02/ion)
kinetic (planewave) : 0.1006948185E+03 ( 0.27215E+01/electron)
V_local (planewave) : -0.1238469000E+04 ( -0.33472E+02/electron)
V_nl (planewave) : -0.5191889547E+01 ( -0.14032E+00/electron)
V_Coul (planewave) : 0.1150408348E+04 ( 0.31092E+02/electron)
V_xc. (planewave) : -0.4785307606E+02 ( -0.12933E+01/electron)
Virial Coefficient : -0.1401319556E+01
orbital energies:
-0.2495068E+00 ( -6.789eV)
-0.2572239E+00 ( -6.999eV)
-0.2601881E+00 ( -7.080eV)
-0.2738694E+00 ( -7.452eV)
-0.2799768E+00 ( -7.619eV)
-0.2892231E+00 ( -7.870eV)
-0.2949663E+00 ( -8.027eV)
-0.2977910E+00 ( -8.103eV)
-0.3389761E+00 ( -9.224eV)
-0.3392398E+00 ( -9.231eV)
-0.3791211E+00 ( -10.316eV)
-0.3933609E+00 ( -10.704eV)
-0.4159283E+00 ( -11.318eV)
-0.4198280E+00 ( -11.424eV)
-0.4438249E+00 ( -12.077eV)
-0.4607761E+00 ( -12.538eV)
-0.4662388E+00 ( -12.687eV)
-0.4705643E+00 ( -12.805eV)
-0.4866734E+00 ( -13.243eV)
-0.4939909E+00 ( -13.442eV)
-0.4987192E+00 ( -13.571eV)
-0.5112008E+00 ( -13.911eV)
-0.5135768E+00 ( -13.975eV)
-0.5350483E+00 ( -14.560eV)
-0.5481023E+00 ( -14.915eV)
-0.5937775E+00 ( -16.158eV)
-0.6393239E+00 ( -17.397eV)
-0.6687627E+00 ( -18.198eV)
-0.7059807E+00 ( -19.211eV)
-0.7495338E+00 ( -20.396eV)
-0.7770778E+00 ( -21.146eV)
-0.8479375E+00 ( -23.074eV)
-0.9818002E+00 ( -26.716eV)
-0.9881391E+00 ( -26.889eV)
-0.1038188E+01 ( -28.251eV)
-0.1145228E+01 ( -31.163eV)
-0.1151735E+01 ( -31.341eV)
Total PSPW energy : -0.1430338524E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0227, -0.0066, 0.0003 )
spin down ( -0.0227, -0.0066, 0.0003 )
total ( -0.0227, -0.0066, 0.0003 )
ionic ( -0.0138, -0.0403, 0.0034 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.6618, -2.4953, 0.2293 ) au
|mu| = 2.5918 au, 6.5872 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C7H6N2O5-90424.movecs
== Timing ==
cputime in seconds
prologue : 0.210629E+02
main loop : 0.605514E+02
epilogue : 0.888283E+01
total : 0.904971E+02
cputime/step: 0.992646E+00 ( 61 evalulations, 27 linesearches)
Time spent doing total step percent
total time : 0.905286E+02 0.148408E+01 100.0 %
i/o time : 0.101781E+02 0.166854E+00 11.2 %
FFTs : 0.128220E+02 0.210196E+00 14.2 %
dot products : 0.362051E+01 0.593527E-01 4.0 %
geodesic : 0.656685E+01 0.107653E+00 7.3 %
ffm_dgemm : 0.114140E+01 0.187114E-01 1.3 %
fmf_dgemm : 0.546424E+01 0.895777E-01 6.0 %
mmm_dgemm : 0.718906E-01 0.117853E-02 0.1 %
m_diagonalize : 0.391321E-01 0.641510E-03 0.0 %
exchange correlation : 0.588646E+01 0.964994E-01 6.5 %
local pseudopotentials : 0.436909E+00 0.716244E-02 0.5 %
non-local pseudopotentials : 0.818288E+01 0.134146E+00 9.0 %
structure factors : 0.145111E+00 0.237887E-02 0.2 %
phase factors : 0.154733E-03 0.253660E-05 0.0 %
masking and packing : 0.504992E+01 0.827855E-01 5.6 %
queue fft : 0.236613E+02 0.387890E+00 26.1 %
queue fft (serial) : 0.116935E+02 0.191697E+00 12.9 %
queue fft (message passing): 0.114503E+02 0.187711E+00 12.6 %
non-local psp FFM : 0.250992E+01 0.411463E-01 2.8 %
non-local psp FMF : 0.545199E+01 0.893769E-01 6.0 %
non-local psp FFM A : 0.995173E-01 0.163143E-02 0.1 %
non-local psp FFM B : 0.202661E+01 0.332231E-01 2.2 %
>>> JOB COMPLETED AT Mon Nov 5 09:54:56 2018 <<<
Line search:
step= 1.00 grad=-3.2D-06 hess= 2.6D-06 energy= -143.033852 mode=downhill
new step= 0.61 predicted energy= -143.033853
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 26
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.28715960 -1.34134851 0.13702123
2 C 6.0000 -0.86601014 -0.06173417 0.05681139
3 C 6.0000 -0.09645817 1.06917631 -0.05965700
4 C 6.0000 1.27347744 0.93791600 -0.15015286
5 C 6.0000 1.87740599 -0.30364919 -0.09516189
6 C 6.0000 1.10376561 -1.43182653 0.05996724
7 N 7.0000 2.09934911 2.13865697 -0.30246220
8 O 8.0000 3.31445468 1.97850146 -0.40332771
9 O 8.0000 1.52587348 3.22515532 -0.31768434
10 N 7.0000 -2.32565805 0.11365784 0.07844967
11 O 8.0000 -2.76204496 1.06293083 0.72272871
12 O 8.0000 -2.99448455 -0.67914181 -0.57295332
13 O 8.0000 -1.09774741 -2.38417684 0.32078299
14 C 6.0000 -0.52489828 -3.68669812 0.42800096
15 H 1.0000 -0.55598899 2.03650312 -0.08842029
16 H 1.0000 2.94452582 -0.37019326 -0.16592016
17 H 1.0000 1.58044457 -2.38843987 0.12374932
18 H 1.0000 -1.36037093 -4.35329663 0.55871619
19 H 1.0000 0.13402221 -3.75278145 1.28537608
20 H 1.0000 0.01221055 -3.94901120 -0.47518957
Atomic Mass
-----------
C 12.000000
N 14.003070
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 888.2153946154
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.1137092388 -0.5552943110 -0.1368750537
****************************************************
* *
* 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 Nov 5 09:54:56 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C7H6N2O5-90424.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: 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
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 7 N : 2 O : 5 H : 6
number of electrons: spin up= 37 ( 37 per task) down= 37 ( 37 per task) (Fourier space)
number of orbitals : spin up= 37 ( 37 per task) down= 37 ( 37 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -11.991 -26.734 2.940 >
a2=< -24.285 10.932 0.359 >
a3=< 0.937 1.506 17.518 >
reciprocal: b1=< -0.087 -0.194 0.021 >
b2=< -0.215 0.097 0.003 >
b3=< 0.019 0.031 0.355 >
lattice: a= 29.448 b= 26.635 c= 17.608
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 13810.4
density cutoff=100.000 fft=140x126x 80( 329851 waves 10307 per task)
wavefnc cutoff= 50.000 fft=140x126x 80( 116575 waves 3642 per task)
technical parameters:
time step= 5.80 fictitious 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 Nov 5 09:55:18 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1430338485E+03 -0.17375E-05 0.10458E-03
20 -0.1430338528E+03 -0.70871E-07 0.14878E-06
30 -0.1430338529E+03 -0.53425E-07 0.31804E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Mon Nov 5 09:56:06 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 37.00000 down= 37.00000 (real space)
total energy : -0.1430338529E+03 ( -0.71517E+01/ion)
total orbital energy: -0.4041082253E+02 ( -0.10922E+01/electron)
hartree energy : 0.5751997472E+03 ( 0.15546E+02/electron)
exc-corr energy : -0.3684194934E+02 ( -0.99573E+00/electron)
ion-ion energy : 0.4615655527E+03 ( 0.23078E+02/ion)
kinetic (planewave) : 0.1006950303E+03 ( 0.27215E+01/electron)
V_local (planewave) : -0.1238460232E+04 ( -0.33472E+02/electron)
V_nl (planewave) : -0.5192001929E+01 ( -0.14032E+00/electron)
V_Coul (planewave) : 0.1150399494E+04 ( 0.31092E+02/electron)
V_xc. (planewave) : -0.4785311349E+02 ( -0.12933E+01/electron)
Virial Coefficient : -0.1401318937E+01
orbital energies:
-0.2495094E+00 ( -6.790eV)
-0.2572300E+00 ( -7.000eV)
-0.2602045E+00 ( -7.081eV)
-0.2738494E+00 ( -7.452eV)
-0.2799697E+00 ( -7.618eV)
-0.2892235E+00 ( -7.870eV)
-0.2949694E+00 ( -8.027eV)
-0.2977837E+00 ( -8.103eV)
-0.3389831E+00 ( -9.224eV)
-0.3392257E+00 ( -9.231eV)
-0.3791217E+00 ( -10.317eV)
-0.3933744E+00 ( -10.704eV)
-0.4159441E+00 ( -11.319eV)
-0.4198482E+00 ( -11.425eV)
-0.4438113E+00 ( -12.077eV)
-0.4607734E+00 ( -12.538eV)
-0.4662322E+00 ( -12.687eV)
-0.4705638E+00 ( -12.805eV)
-0.4866568E+00 ( -13.243eV)
-0.4939908E+00 ( -13.442eV)
-0.4987262E+00 ( -13.571eV)
-0.5112068E+00 ( -13.911eV)
-0.5135738E+00 ( -13.975eV)
-0.5350503E+00 ( -14.560eV)
-0.5480966E+00 ( -14.915eV)
-0.5937888E+00 ( -16.158eV)
-0.6393456E+00 ( -17.398eV)
-0.6687215E+00 ( -18.197eV)
-0.7059783E+00 ( -19.211eV)
-0.7495398E+00 ( -20.396eV)
-0.7770554E+00 ( -21.145eV)
-0.8479392E+00 ( -23.074eV)
-0.9818212E+00 ( -26.717eV)
-0.9881666E+00 ( -26.890eV)
-0.1038146E+01 ( -28.250eV)
-0.1145243E+01 ( -31.164eV)
-0.1151747E+01 ( -31.341eV)
Total PSPW energy : -0.1430338529E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0227, -0.0063, 0.0000 )
spin down ( -0.0227, -0.0063, 0.0000 )
total ( -0.0227, -0.0063, 0.0000 )
ionic ( -0.0138, -0.0401, 0.0031 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.6623, -2.4963, 0.2301 ) au
|mu| = 2.5929 au, 6.5901 Debye
Translation force removed: ( 0.00002 0.00001 0.00001)
============= Ion Gradients =================
Ion Forces:
1 C ( 0.000016 0.000008 0.000018 )
2 C ( 0.000061 -0.000002 -0.000033 )
3 C ( 0.000031 0.000006 -0.000071 )
4 C ( 0.000007 0.000013 -0.000026 )
5 C ( 0.000031 0.000056 0.000087 )
6 C ( -0.000034 -0.000038 0.000002 )
7 N ( 0.000012 0.000067 0.000080 )
8 O ( -0.000036 0.000019 0.000038 )
9 O ( -0.000043 0.000019 0.000056 )
10 N ( -0.000086 0.000019 -0.000188 )
11 O ( 0.000029 0.000007 0.000003 )
12 O ( 0.000071 -0.000064 0.000116 )
13 O ( 0.000001 -0.000054 -0.000045 )
14 C ( -0.000040 -0.000058 -0.000068 )
15 H ( -0.000017 0.000035 -0.000016 )
16 H ( -0.000063 0.000033 0.000016 )
17 H ( -0.000017 0.000028 -0.000030 )
18 H ( 0.000030 -0.000017 0.000018 )
19 H ( 0.000012 -0.000012 -0.000030 )
20 H ( -0.000039 0.000003 -0.000002 )
C.O.M. ( -0.000000 0.000000 0.000000 )
===============================================
|F| = 0.374880E-03
|F|/nion = 0.187440E-04
max|Fatom|= 0.207986E-03 ( 0.011eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C7H6N2O5-90424.movecs
== Timing ==
cputime in seconds
prologue : 0.210512E+02
main loop : 0.491685E+02
epilogue : 0.784058E+01
total : 0.780603E+02
cputime/step: 0.100344E+01 ( 49 evalulations, 21 linesearches)
Time spent doing total step percent
total time : 0.780918E+02 0.159371E+01 100.0 %
i/o time : 0.914677E+01 0.186669E+00 11.7 %
FFTs : 0.102281E+02 0.208737E+00 13.1 %
dot products : 0.306148E+01 0.624792E-01 3.9 %
geodesic : 0.507874E+01 0.103648E+00 6.5 %
ffm_dgemm : 0.856080E+00 0.174710E-01 1.1 %
fmf_dgemm : 0.426092E+01 0.869575E-01 5.5 %
mmm_dgemm : 0.556004E-01 0.113470E-02 0.1 %
m_diagonalize : 0.305345E-01 0.623153E-03 0.0 %
exchange correlation : 0.469757E+01 0.958687E-01 6.0 %
local pseudopotentials : 0.102386E+01 0.208952E-01 1.3 %
non-local pseudopotentials : 0.678903E+01 0.138552E+00 8.7 %
structure factors : 0.125592E+00 0.256309E-02 0.2 %
phase factors : 0.149964E-03 0.306050E-05 0.0 %
masking and packing : 0.420455E+01 0.858071E-01 5.4 %
queue fft : 0.188340E+02 0.384368E+00 24.1 %
queue fft (serial) : 0.940884E+01 0.192017E+00 12.0 %
queue fft (message passing): 0.901656E+01 0.184011E+00 11.5 %
non-local psp FFM : 0.201562E+01 0.411352E-01 2.6 %
non-local psp FMF : 0.435229E+01 0.888223E-01 5.6 %
non-local psp FFM A : 0.797447E-01 0.162744E-02 0.1 %
non-local psp FFM B : 0.163495E+01 0.333663E-01 2.1 %
>>> JOB COMPLETED AT Mon Nov 5 09:56:15 2018 <<<
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 26 -143.03385289 -1.1D-06 0.00015 0.00004 0.00162 0.00490 4866.6
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 1.40674 -0.00001
2 Stretch 1 6 1.39599 0.00003
3 Stretch 1 13 1.33353 -0.00015
4 Stretch 2 3 1.37286 -0.00003
5 Stretch 2 10 1.47031 0.00004
6 Stretch 3 4 1.37918 0.00007
7 Stretch 3 15 1.07132 -0.00003
8 Stretch 4 5 1.38175 -0.00002
9 Stretch 4 7 1.46528 -0.00003
10 Stretch 5 6 1.37672 -0.00010
11 Stretch 5 16 1.07153 0.00006
12 Stretch 6 17 1.07070 0.00003
13 Stretch 7 8 1.22976 0.00002
14 Stretch 7 9 1.22865 -0.00002
15 Stretch 10 11 1.22746 -0.00001
16 Stretch 10 12 1.22482 0.00008
17 Stretch 13 14 1.42696 -0.00005
18 Stretch 14 18 1.07678 0.00000
19 Stretch 14 19 1.08334 0.00000
20 Stretch 14 20 1.08307 0.00004
21 Bend 1 2 3 121.56754 -0.00006
22 Bend 1 2 10 121.07577 0.00005
23 Bend 1 6 5 120.86459 0.00002
24 Bend 1 6 17 119.88132 -0.00000
25 Bend 1 13 14 118.69477 -0.00013
26 Bend 2 1 6 117.76192 0.00005
27 Bend 2 1 13 117.97409 0.00003
28 Bend 2 3 4 118.94416 -0.00001
29 Bend 2 3 15 120.37389 -0.00000
30 Bend 2 10 11 116.93139 0.00003
31 Bend 2 10 12 117.19766 0.00001
32 Bend 3 2 10 117.35269 0.00001
33 Bend 3 4 5 121.13457 0.00002
34 Bend 3 4 7 119.25381 0.00004
35 Bend 4 3 15 120.67968 0.00001
36 Bend 4 5 6 119.68289 -0.00001
37 Bend 4 5 16 119.23864 0.00001
38 Bend 4 7 8 117.30431 -0.00001
39 Bend 4 7 9 117.57216 0.00002
40 Bend 5 4 7 119.61128 -0.00006
41 Bend 5 6 17 119.25397 -0.00001
42 Bend 6 1 13 124.23339 -0.00007
43 Bend 6 5 16 121.07636 0.00000
44 Bend 8 7 9 125.12345 -0.00001
45 Bend 11 10 12 125.84550 -0.00004
46 Bend 13 14 18 105.23149 -0.00001
47 Bend 13 14 19 111.05821 -0.00001
48 Bend 13 14 20 110.94657 0.00001
49 Bend 18 14 19 109.76040 0.00002
50 Bend 18 14 20 109.63802 0.00000
51 Bend 19 14 20 110.09462 -0.00000
52 Torsion 1 2 3 4 2.46478 0.00002
53 Torsion 1 2 3 15 -178.07949 -0.00001
54 Torsion 1 2 10 11 140.12912 0.00001
55 Torsion 1 2 10 12 -41.59735 -0.00007
56 Torsion 1 6 5 4 1.23738 0.00002
57 Torsion 1 6 5 16 -179.29474 0.00002
58 Torsion 1 13 14 18 -179.38656 0.00004
59 Torsion 1 13 14 19 61.90783 0.00003
60 Torsion 1 13 14 20 -60.88464 0.00004
61 Torsion 2 1 6 5 -0.27623 -0.00003
62 Torsion 2 1 6 17 179.60050 -0.00001
63 Torsion 2 1 13 14 -178.90910 0.00003
64 Torsion 2 3 4 5 -1.46667 -0.00003
65 Torsion 2 3 4 7 178.74903 -0.00005
66 Torsion 3 2 1 6 -1.60349 0.00000
67 Torsion 3 2 1 13 176.47058 0.00000
68 Torsion 3 2 10 11 -40.58731 -0.00001
69 Torsion 3 2 10 12 137.68622 -0.00009
70 Torsion 3 4 5 6 -0.36416 0.00001
71 Torsion 3 4 5 16 -179.84186 0.00001
72 Torsion 3 4 7 8 -178.75177 0.00001
73 Torsion 3 4 7 9 1.34370 -0.00001
74 Torsion 4 3 2 10 -176.81503 0.00004
75 Torsion 4 5 6 17 -178.64011 0.00000
76 Torsion 5 4 3 15 179.07931 0.00000
77 Torsion 5 4 7 8 1.46060 -0.00001
78 Torsion 5 4 7 9 -178.44394 -0.00002
79 Torsion 5 6 1 13 -178.21885 -0.00003
80 Torsion 6 1 2 10 177.64966 -0.00001
81 Torsion 6 1 13 14 -0.97052 0.00004
82 Torsion 6 5 4 7 179.41938 0.00002
83 Torsion 7 4 3 15 -0.70499 -0.00001
84 Torsion 7 4 5 16 -0.05832 0.00002
85 Torsion 10 2 1 13 -4.27627 -0.00001
86 Torsion 10 2 3 15 2.64070 0.00001
87 Torsion 13 1 6 17 1.65788 -0.00001
88 Torsion 16 5 6 17 0.82777 0.00000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
****************************************************
* *
* 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 Nov 5 09:56:15 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C7H6N2O5-90424.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: 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
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 7 N : 2 O : 5 H : 6
number of electrons: spin up= 37 ( 37 per task) down= 37 ( 37 per task) (Fourier space)
number of orbitals : spin up= 37 ( 37 per task) down= 37 ( 37 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -11.991 -26.734 2.940 >
a2=< -24.285 10.932 0.359 >
a3=< 0.937 1.506 17.518 >
reciprocal: b1=< -0.087 -0.194 0.021 >
b2=< -0.215 0.097 0.003 >
b3=< 0.019 0.031 0.355 >
lattice: a= 29.448 b= 26.635 c= 17.608
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 13810.4
density cutoff=100.000 fft=140x126x 80( 329851 waves 10307 per task)
wavefnc cutoff= 50.000 fft=140x126x 80( 116575 waves 3642 per task)
technical parameters:
time step= 5.80 fictitious 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 Nov 5 09:56:36 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1430337889E+03 -0.22497E-04 0.13429E-02
20 -0.1430338474E+03 -0.11925E-05 0.17929E-05
30 -0.1430338512E+03 -0.10230E-06 0.31871E-06
40 -0.1430338513E+03 -0.83305E-07 0.78529E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Mon Nov 5 09:57:47 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 37.00000 down= 37.00000 (real space)
total energy : -0.1430338513E+03 ( -0.71517E+01/ion)
total orbital energy: -0.4041039473E+02 ( -0.10922E+01/electron)
hartree energy : 0.5752164939E+03 ( 0.15546E+02/electron)
exc-corr energy : -0.3684196708E+02 ( -0.99573E+00/electron)
ion-ion energy : 0.4615818568E+03 ( 0.23079E+02/ion)
kinetic (planewave) : 0.1006949481E+03 ( 0.27215E+01/electron)
V_local (planewave) : -0.1238493275E+04 ( -0.33473E+02/electron)
V_nl (planewave) : -0.5191908087E+01 ( -0.14032E+00/electron)
V_Coul (planewave) : 0.1150432988E+04 ( 0.31093E+02/electron)
V_xc. (planewave) : -0.4785314754E+02 ( -0.12933E+01/electron)
Virial Coefficient : -0.1401315016E+01
orbital energies:
-0.2495120E+00 ( -6.790eV)
-0.2572027E+00 ( -6.999eV)
-0.2601586E+00 ( -7.079eV)
-0.2738519E+00 ( -7.452eV)
-0.2799514E+00 ( -7.618eV)
-0.2892097E+00 ( -7.870eV)
-0.2949364E+00 ( -8.026eV)
-0.2977799E+00 ( -8.103eV)
-0.3389629E+00 ( -9.224eV)
-0.3392845E+00 ( -9.232eV)
-0.3791042E+00 ( -10.316eV)
-0.3933364E+00 ( -10.703eV)
-0.4159471E+00 ( -11.319eV)
-0.4198147E+00 ( -11.424eV)
-0.4438460E+00 ( -12.078eV)
-0.4607784E+00 ( -12.539eV)
-0.4662529E+00 ( -12.687eV)
-0.4705437E+00 ( -12.804eV)
-0.4866820E+00 ( -13.243eV)
-0.4939560E+00 ( -13.441eV)
-0.4987199E+00 ( -13.571eV)
-0.5111931E+00 ( -13.910eV)
-0.5135694E+00 ( -13.975eV)
-0.5350473E+00 ( -14.559eV)
-0.5480969E+00 ( -14.915eV)
-0.5937563E+00 ( -16.157eV)
-0.6393203E+00 ( -17.397eV)
-0.6687821E+00 ( -18.199eV)
-0.7060057E+00 ( -19.212eV)
-0.7495495E+00 ( -20.396eV)
-0.7770827E+00 ( -21.146eV)
-0.8479210E+00 ( -23.073eV)
-0.9817791E+00 ( -26.716eV)
-0.9881067E+00 ( -26.888eV)
-0.1038239E+01 ( -28.252eV)
-0.1145225E+01 ( -31.163eV)
-0.1151691E+01 ( -31.339eV)
Total PSPW energy : -0.1430338513E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0227, -0.0067, 0.0012 )
spin down ( -0.0227, -0.0067, 0.0012 )
total ( -0.0227, -0.0067, 0.0012 )
ionic ( -0.0137, -0.0404, 0.0043 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.6615, -2.4957, 0.2258 ) au
|mu| = 2.5917 au, 6.5871 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C7H6N2O5-90424.movecs
== Timing ==
cputime in seconds
prologue : 0.210528E+02
main loop : 0.715267E+02
epilogue : 0.780328E+01
total : 0.100383E+03
cputime/step: 0.979818E+00 ( 73 evalulations, 31 linesearches)
Time spent doing total step percent
total time : 0.100416E+03 0.137556E+01 100.0 %
i/o time : 0.911312E+01 0.124837E+00 9.1 %
FFTs : 0.151860E+02 0.208027E+00 15.1 %
dot products : 0.413384E+01 0.566279E-01 4.1 %
geodesic : 0.757595E+01 0.103780E+00 7.5 %
ffm_dgemm : 0.126302E+01 0.173016E-01 1.3 %
fmf_dgemm : 0.635899E+01 0.871094E-01 6.3 %
mmm_dgemm : 0.821066E-01 0.112475E-02 0.1 %
m_diagonalize : 0.439386E-01 0.601899E-03 0.0 %
exchange correlation : 0.701111E+01 0.960426E-01 7.0 %
local pseudopotentials : 0.419572E+00 0.574756E-02 0.4 %
non-local pseudopotentials : 0.974250E+01 0.133459E+00 9.7 %
structure factors : 0.175328E+00 0.240176E-02 0.2 %
phase factors : 0.152111E-03 0.208371E-05 0.0 %
masking and packing : 0.629931E+01 0.862919E-01 6.3 %
queue fft : 0.280901E+02 0.384796E+00 28.0 %
queue fft (serial) : 0.140751E+02 0.192810E+00 14.0 %
queue fft (message passing): 0.134318E+02 0.183997E+00 13.4 %
non-local psp FFM : 0.299474E+01 0.410238E-01 3.0 %
non-local psp FMF : 0.648002E+01 0.887674E-01 6.5 %
non-local psp FFM A : 0.121608E+00 0.166586E-02 0.1 %
non-local psp FFM B : 0.242759E+01 0.332546E-01 2.4 %
>>> JOB COMPLETED AT Mon Nov 5 09:57:55 2018 <<<
Line search:
step= 1.00 grad=-3.2D-06 hess= 4.8D-06 energy= -143.033851 mode=bracket
new step= 0.33 predicted energy= -143.033853
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 27
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.28725075 -1.34126807 0.13714024
2 C 6.0000 -0.86620026 -0.06164664 0.05629210
3 C 6.0000 -0.09666253 1.06917619 -0.06124715
4 C 6.0000 1.27334324 0.93790968 -0.15058488
5 C 6.0000 1.87732199 -0.30364613 -0.09463638
6 C 6.0000 1.10370001 -1.43182939 0.06031193
7 N 7.0000 2.09950545 2.13849676 -0.30236560
8 O 8.0000 3.31467565 1.97810246 -0.40214211
9 O 8.0000 1.52637078 3.22518493 -0.31782866
10 N 7.0000 -2.32574420 0.11358967 0.07896969
11 O 8.0000 -2.76169541 1.06360476 0.72250930
12 O 8.0000 -2.99511616 -0.68042124 -0.57042760
13 O 8.0000 -1.09772632 -2.38406759 0.32108201
14 C 6.0000 -0.52475636 -3.68656903 0.42750498
15 H 1.0000 -0.55621134 2.03652409 -0.09027872
16 H 1.0000 2.94451756 -0.36988881 -0.16473881
17 H 1.0000 1.58032071 -2.38846213 0.12455660
18 H 1.0000 -1.36020509 -4.35304721 0.55888693
19 H 1.0000 0.13519909 -3.75293880 1.28405426
20 H 1.0000 0.01132230 -3.94860322 -0.47638368
Atomic Mass
-----------
C 12.000000
N 14.003070
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 888.2247507368
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.1127932466 -0.5665869177 -0.1009988551
****************************************************
* *
* 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 Nov 5 09:57:55 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C7H6N2O5-90424.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: 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
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 7 N : 2 O : 5 H : 6
number of electrons: spin up= 37 ( 37 per task) down= 37 ( 37 per task) (Fourier space)
number of orbitals : spin up= 37 ( 37 per task) down= 37 ( 37 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -11.991 -26.734 2.940 >
a2=< -24.285 10.932 0.359 >
a3=< 0.937 1.506 17.518 >
reciprocal: b1=< -0.087 -0.194 0.021 >
b2=< -0.215 0.097 0.003 >
b3=< 0.019 0.031 0.355 >
lattice: a= 29.448 b= 26.635 c= 17.608
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 13810.4
density cutoff=100.000 fft=140x126x 80( 329851 waves 10307 per task)
wavefnc cutoff= 50.000 fft=140x126x 80( 116575 waves 3642 per task)
technical parameters:
time step= 5.80 fictitious 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 Nov 5 09:58:17 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1430338251E+03 -0.10041E-04 0.59750E-03
20 -0.1430338516E+03 -0.51472E-06 0.79923E-06
30 -0.1430338529E+03 -0.96535E-07 0.61255E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Mon Nov 5 09:59:15 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 37.00000 down= 37.00000 (real space)
total energy : -0.1430338529E+03 ( -0.71517E+01/ion)
total orbital energy: -0.4041062941E+02 ( -0.10922E+01/electron)
hartree energy : 0.5752053399E+03 ( 0.15546E+02/electron)
exc-corr energy : -0.3684196378E+02 ( -0.99573E+00/electron)
ion-ion energy : 0.4615709444E+03 ( 0.23079E+02/ion)
kinetic (planewave) : 0.1006950342E+03 ( 0.27215E+01/electron)
V_local (planewave) : -0.1238471237E+04 ( -0.33472E+02/electron)
V_nl (planewave) : -0.5191970423E+01 ( -0.14032E+00/electron)
V_Coul (planewave) : 0.1150410680E+04 ( 0.31092E+02/electron)
V_xc. (planewave) : -0.4785313584E+02 ( -0.12933E+01/electron)
Virial Coefficient : -0.1401317004E+01
orbital energies:
-0.2495087E+00 ( -6.790eV)
-0.2572236E+00 ( -6.999eV)
-0.2601845E+00 ( -7.080eV)
-0.2738437E+00 ( -7.452eV)
-0.2799594E+00 ( -7.618eV)
-0.2892186E+00 ( -7.870eV)
-0.2949423E+00 ( -8.026eV)
-0.2977797E+00 ( -8.103eV)
-0.3389831E+00 ( -9.224eV)
-0.3392520E+00 ( -9.232eV)
-0.3791203E+00 ( -10.316eV)
-0.3933646E+00 ( -10.704eV)
-0.4159517E+00 ( -11.319eV)
-0.4198397E+00 ( -11.425eV)
-0.4438255E+00 ( -12.077eV)
-0.4607763E+00 ( -12.538eV)
-0.4662457E+00 ( -12.687eV)
-0.4705475E+00 ( -12.804eV)
-0.4866567E+00 ( -13.243eV)
-0.4939755E+00 ( -13.442eV)
-0.4987263E+00 ( -13.571eV)
-0.5112042E+00 ( -13.911eV)
-0.5135678E+00 ( -13.975eV)
-0.5350498E+00 ( -14.560eV)
-0.5480954E+00 ( -14.915eV)
-0.5937793E+00 ( -16.158eV)
-0.6393431E+00 ( -17.398eV)
-0.6687369E+00 ( -18.197eV)
-0.7059925E+00 ( -19.211eV)
-0.7495456E+00 ( -20.396eV)
-0.7770627E+00 ( -21.145eV)
-0.8479341E+00 ( -23.074eV)
-0.9818094E+00 ( -26.717eV)
-0.9881300E+00 ( -26.889eV)
-0.1038187E+01 ( -28.251eV)
-0.1145239E+01 ( -31.164eV)
-0.1151712E+01 ( -31.340eV)
Total PSPW energy : -0.1430338529E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0227, -0.0064, 0.0004 )
spin down ( -0.0227, -0.0064, 0.0004 )
total ( -0.0227, -0.0064, 0.0004 )
ionic ( -0.0138, -0.0402, 0.0035 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.6624, -2.4961, 0.2285 ) au
|mu| = 2.5926 au, 6.5894 Debye
Translation force removed: ( 0.00002 0.00001 0.00001)
============= Ion Gradients =================
Ion Forces:
1 C ( 0.000017 0.000065 -0.000024 )
2 C ( 0.000125 -0.000014 -0.000081 )
3 C ( 0.000048 0.000023 0.000091 )
4 C ( -0.000005 -0.000014 -0.000080 )
5 C ( 0.000027 0.000080 0.000058 )
6 C ( -0.000029 -0.000017 0.000025 )
7 N ( 0.000019 0.000093 0.000085 )
8 O ( -0.000021 0.000026 0.000010 )
9 O ( -0.000067 -0.000025 0.000096 )
10 N ( -0.000118 0.000012 -0.000237 )
11 O ( 0.000019 -0.000009 0.000019 )
12 O ( 0.000046 -0.000056 0.000130 )
13 O ( 0.000013 -0.000063 -0.000047 )
14 C ( -0.000044 -0.000074 -0.000087 )
15 H ( -0.000002 -0.000001 -0.000035 )
16 H ( -0.000061 0.000002 0.000025 )
17 H ( -0.000010 0.000042 -0.000031 )
18 H ( 0.000042 -0.000041 0.000020 )
19 H ( -0.000010 -0.000011 -0.000005 )
20 H ( -0.000023 -0.000006 0.000014 )
C.O.M. ( 0.000000 0.000000 0.000000 )
===============================================
|F| = 0.465809E-03
|F|/nion = 0.232904E-04
max|Fatom|= 0.264847E-03 ( 0.014eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C7H6N2O5-90424.movecs
== Timing ==
cputime in seconds
prologue : 0.210709E+02
main loop : 0.594754E+02
epilogue : 0.846775E+01
total : 0.890140E+02
cputime/step: 0.100806E+01 ( 59 evalulations, 26 linesearches)
Time spent doing total step percent
total time : 0.890458E+02 0.150925E+01 100.0 %
i/o time : 0.979077E+01 0.165945E+00 11.0 %
FFTs : 0.124689E+02 0.211337E+00 14.0 %
dot products : 0.370999E+01 0.628812E-01 4.2 %
geodesic : 0.630115E+01 0.106799E+00 7.1 %
ffm_dgemm : 0.106405E+01 0.180347E-01 1.2 %
fmf_dgemm : 0.528268E+01 0.895369E-01 5.9 %
mmm_dgemm : 0.711360E-01 0.120569E-02 0.1 %
m_diagonalize : 0.369935E-01 0.627008E-03 0.0 %
exchange correlation : 0.576731E+01 0.977510E-01 6.5 %
local pseudopotentials : 0.101314E+01 0.171718E-01 1.1 %
non-local pseudopotentials : 0.821861E+01 0.139298E+00 9.2 %
structure factors : 0.148136E+00 0.251078E-02 0.2 %
phase factors : 0.155210E-03 0.263069E-05 0.0 %
masking and packing : 0.507490E+01 0.860152E-01 5.7 %
queue fft : 0.227811E+02 0.386120E+00 25.6 %
queue fft (serial) : 0.113651E+02 0.192628E+00 12.8 %
queue fft (message passing): 0.109323E+02 0.185293E+00 12.3 %
non-local psp FFM : 0.247226E+01 0.419027E-01 2.8 %
non-local psp FMF : 0.529452E+01 0.897376E-01 5.9 %
non-local psp FFM A : 0.965237E-01 0.163600E-02 0.1 %
non-local psp FFM B : 0.198404E+01 0.336279E-01 2.2 %
>>> JOB COMPLETED AT Mon Nov 5 09:59:24 2018 <<<
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 27 -143.03385288 5.8D-09 0.00018 0.00004 0.00126 0.00478 5056.4
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 1.40682 0.00002
2 Stretch 1 6 1.39601 0.00002
3 Stretch 1 13 1.33347 -0.00018
4 Stretch 2 3 1.37287 -0.00001
5 Stretch 2 10 1.47020 -0.00003
6 Stretch 3 4 1.37918 0.00008
7 Stretch 3 15 1.07135 0.00000
8 Stretch 4 5 1.38180 0.00001
9 Stretch 4 7 1.46526 -0.00002
10 Stretch 5 6 1.37670 -0.00008
11 Stretch 5 16 1.07155 0.00006
12 Stretch 6 17 1.07072 0.00004
13 Stretch 7 8 1.22976 0.00001
14 Stretch 7 9 1.22866 0.00001
15 Stretch 10 11 1.22749 -0.00002
16 Stretch 10 12 1.22484 0.00008
17 Stretch 13 14 1.42693 -0.00007
18 Stretch 14 18 1.07677 -0.00000
19 Stretch 14 19 1.08334 -0.00000
20 Stretch 14 20 1.08308 0.00005
21 Bend 1 2 3 121.56477 -0.00005
22 Bend 1 2 10 121.06937 0.00005
23 Bend 1 6 5 120.85960 0.00001
24 Bend 1 6 17 119.87992 -0.00001
25 Bend 1 13 14 118.68945 -0.00016
26 Bend 2 1 6 117.76727 0.00005
27 Bend 2 1 13 117.97680 0.00003
28 Bend 2 3 4 118.94402 -0.00002
29 Bend 2 3 15 120.37229 0.00000
30 Bend 2 10 11 116.93110 0.00003
31 Bend 2 10 12 117.19959 -0.00001
32 Bend 3 2 10 117.36214 0.00000
33 Bend 3 4 5 121.13676 0.00002
34 Bend 3 4 7 119.26227 0.00007
35 Bend 4 3 15 120.68211 0.00002
36 Bend 4 5 6 119.68600 -0.00000
37 Bend 4 5 16 119.22344 -0.00001
38 Bend 4 7 8 117.30186 -0.00003
39 Bend 4 7 9 117.57956 0.00006
40 Bend 5 4 7 119.60057 -0.00009
41 Bend 5 6 17 119.26031 -0.00000
42 Bend 6 1 13 124.22560 -0.00008
43 Bend 6 5 16 121.08855 0.00001
44 Bend 8 7 9 125.11846 -0.00002
45 Bend 11 10 12 125.84480 -0.00002
46 Bend 13 14 18 105.22076 -0.00003
47 Bend 13 14 19 111.06970 0.00001
48 Bend 13 14 20 110.93700 -0.00001
49 Bend 18 14 19 109.77132 0.00003
50 Bend 18 14 20 109.64013 0.00001
51 Bend 19 14 20 110.09045 -0.00001
52 Torsion 1 2 3 4 2.38804 -0.00000
53 Torsion 1 2 3 15 -178.06681 -0.00001
54 Torsion 1 2 10 11 140.14834 0.00003
55 Torsion 1 2 10 12 -41.54607 -0.00007
56 Torsion 1 6 5 4 1.19348 0.00000
57 Torsion 1 6 5 16 -179.32696 0.00001
58 Torsion 1 13 14 18 -179.40598 0.00004
59 Torsion 1 13 14 19 61.87571 0.00001
60 Torsion 1 13 14 20 -60.91275 0.00002
61 Torsion 2 1 6 5 -0.24816 -0.00001
62 Torsion 2 1 6 17 179.60234 -0.00001
63 Torsion 2 1 13 14 -178.97425 -0.00002
64 Torsion 2 3 4 5 -1.40624 -0.00001
65 Torsion 2 3 4 7 178.82385 -0.00003
66 Torsion 3 2 1 6 -1.57045 0.00001
67 Torsion 3 2 1 13 176.51175 0.00002
68 Torsion 3 2 10 11 -40.54346 -0.00000
69 Torsion 3 2 10 12 137.76213 -0.00010
70 Torsion 3 4 5 6 -0.36515 0.00001
71 Torsion 3 4 5 16 -179.85446 0.00000
72 Torsion 3 4 7 8 -178.75375 -0.00001
73 Torsion 3 4 7 9 1.36564 -0.00002
74 Torsion 4 3 2 10 -176.91651 0.00002
75 Torsion 4 5 6 17 -178.65794 -0.00001
76 Torsion 5 4 3 15 179.05007 -0.00001
77 Torsion 5 4 7 8 1.47276 -0.00003
78 Torsion 5 4 7 9 -178.40786 -0.00004
79 Torsion 5 6 1 13 -178.19970 -0.00003
80 Torsion 6 1 2 10 177.70847 -0.00001
81 Torsion 6 1 13 14 -1.02668 -0.00001
82 Torsion 6 5 4 7 179.40399 0.00003
83 Torsion 7 4 3 15 -0.71984 -0.00002
84 Torsion 7 4 5 16 -0.08532 0.00002
85 Torsion 10 2 1 13 -4.20933 -0.00000
86 Torsion 10 2 3 15 2.62864 0.00002
87 Torsion 13 1 6 17 1.65080 -0.00002
88 Torsion 16 5 6 17 0.82162 0.00000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
****************************************************
* *
* 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 Nov 5 09:59:25 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C7H6N2O5-90424.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: 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
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 7 N : 2 O : 5 H : 6
number of electrons: spin up= 37 ( 37 per task) down= 37 ( 37 per task) (Fourier space)
number of orbitals : spin up= 37 ( 37 per task) down= 37 ( 37 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -11.991 -26.734 2.940 >
a2=< -24.285 10.932 0.359 >
a3=< 0.937 1.506 17.518 >
reciprocal: b1=< -0.087 -0.194 0.021 >
b2=< -0.215 0.097 0.003 >
b3=< 0.019 0.031 0.355 >
lattice: a= 29.448 b= 26.635 c= 17.608
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 13810.4
density cutoff=100.000 fft=140x126x 80( 329851 waves 10307 per task)
wavefnc cutoff= 50.000 fft=140x126x 80( 116575 waves 3642 per task)
technical parameters:
time step= 5.80 fictitious 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 Nov 5 09:59:46 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1430338395E+03 -0.50538E-05 0.32992E-03
20 -0.1430338524E+03 -0.24480E-06 0.34335E-06
30 -0.1430338530E+03 -0.86594E-07 0.18485E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Mon Nov 5 10:00:41 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 37.00000 down= 37.00000 (real space)
total energy : -0.1430338530E+03 ( -0.71517E+01/ion)
total orbital energy: -0.4041021336E+02 ( -0.10922E+01/electron)
hartree energy : 0.5752164359E+03 ( 0.15546E+02/electron)
exc-corr energy : -0.3684207405E+02 ( -0.99573E+00/electron)
ion-ion energy : 0.4615815873E+03 ( 0.23079E+02/ion)
kinetic (planewave) : 0.1006954246E+03 ( 0.27215E+01/electron)
V_local (planewave) : -0.1238493167E+04 ( -0.33473E+02/electron)
V_nl (planewave) : -0.5192059759E+01 ( -0.14033E+00/electron)
V_Coul (planewave) : 0.1150432872E+04 ( 0.31093E+02/electron)
V_xc. (planewave) : -0.4785328302E+02 ( -0.12933E+01/electron)
Virial Coefficient : -0.1401311316E+01
orbital energies:
-0.2495091E+00 ( -6.790eV)
-0.2572365E+00 ( -7.000eV)
-0.2601589E+00 ( -7.079eV)
-0.2738355E+00 ( -7.452eV)
-0.2799420E+00 ( -7.618eV)
-0.2892260E+00 ( -7.870eV)
-0.2949346E+00 ( -8.026eV)
-0.2977840E+00 ( -8.103eV)
-0.3389701E+00 ( -9.224eV)
-0.3392316E+00 ( -9.231eV)
-0.3791024E+00 ( -10.316eV)
-0.3933481E+00 ( -10.704eV)
-0.4159522E+00 ( -11.319eV)
-0.4198322E+00 ( -11.424eV)
-0.4438292E+00 ( -12.077eV)
-0.4607808E+00 ( -12.539eV)
-0.4662277E+00 ( -12.687eV)
-0.4705456E+00 ( -12.804eV)
-0.4866717E+00 ( -13.243eV)
-0.4939615E+00 ( -13.441eV)
-0.4987365E+00 ( -13.571eV)
-0.5111981E+00 ( -13.911eV)
-0.5135603E+00 ( -13.975eV)
-0.5350406E+00 ( -14.559eV)
-0.5480928E+00 ( -14.914eV)
-0.5937640E+00 ( -16.157eV)
-0.6393246E+00 ( -17.397eV)
-0.6687573E+00 ( -18.198eV)
-0.7059874E+00 ( -19.211eV)
-0.7495454E+00 ( -20.396eV)
-0.7770655E+00 ( -21.145eV)
-0.8479326E+00 ( -23.074eV)
-0.9818197E+00 ( -26.717eV)
-0.9881152E+00 ( -26.888eV)
-0.1038160E+01 ( -28.250eV)
-0.1145233E+01 ( -31.164eV)
-0.1151694E+01 ( -31.339eV)
Total PSPW energy : -0.1430338530E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0227, -0.0066, 0.0010 )
spin down ( -0.0227, -0.0066, 0.0010 )
total ( -0.0227, -0.0066, 0.0010 )
ionic ( -0.0137, -0.0403, 0.0040 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.6621, -2.4955, 0.2259 ) au
|mu| = 2.5917 au, 6.5870 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C7H6N2O5-90424.movecs
== Timing ==
cputime in seconds
prologue : 0.210483E+02
main loop : 0.551910E+02
epilogue : 0.852422E+01
total : 0.847635E+02
cputime/step: 0.100347E+01 ( 55 evalulations, 24 linesearches)
Time spent doing total step percent
total time : 0.847950E+02 0.154173E+01 100.0 %
i/o time : 0.982427E+01 0.178623E+00 11.6 %
FFTs : 0.114722E+02 0.208586E+00 13.5 %
dot products : 0.341232E+01 0.620422E-01 4.0 %
geodesic : 0.594625E+01 0.108114E+00 7.0 %
ffm_dgemm : 0.107787E+01 0.195977E-01 1.3 %
fmf_dgemm : 0.486509E+01 0.884562E-01 5.7 %
mmm_dgemm : 0.713065E-01 0.129648E-02 0.1 %
m_diagonalize : 0.337326E-01 0.613321E-03 0.0 %
exchange correlation : 0.530075E+01 0.963772E-01 6.3 %
local pseudopotentials : 0.426477E+00 0.775413E-02 0.5 %
non-local pseudopotentials : 0.735196E+01 0.133672E+00 8.7 %
structure factors : 0.131143E+00 0.238442E-02 0.2 %
phase factors : 0.158786E-03 0.288701E-05 0.0 %
masking and packing : 0.472567E+01 0.859214E-01 5.6 %
queue fft : 0.216906E+02 0.394375E+00 25.6 %
queue fft (serial) : 0.105347E+02 0.191540E+00 12.4 %
queue fft (message passing): 0.106937E+02 0.194431E+00 12.6 %
non-local psp FFM : 0.225122E+01 0.409313E-01 2.7 %
non-local psp FMF : 0.489466E+01 0.889938E-01 5.8 %
non-local psp FFM A : 0.898905E-01 0.163437E-02 0.1 %
non-local psp FFM B : 0.183607E+01 0.333830E-01 2.2 %
>>> JOB COMPLETED AT Mon Nov 5 10:00:49 2018 <<<
Line search:
step= 1.00 grad=-1.6D-06 hess= 1.5D-06 energy= -143.033853 mode=accept
new step= 1.00 predicted energy= -143.033853
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 28
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.28727658 -1.34107723 0.13659681
2 C 6.0000 -0.86629169 -0.06144293 0.05496468
3 C 6.0000 -0.09671629 1.06922729 -0.06349102
4 C 6.0000 1.27334099 0.93791991 -0.15118783
5 C 6.0000 1.87729323 -0.30362844 -0.09466107
6 C 6.0000 1.10363109 -1.43181722 0.05967134
7 N 7.0000 2.09973580 2.13848027 -0.30122580
8 O 8.0000 3.31493890 1.97797461 -0.40062259
9 O 8.0000 1.52665441 3.22522030 -0.31549200
10 N 7.0000 -2.32580847 0.11343003 0.07891090
11 O 8.0000 -2.76111743 1.06414911 0.72193054
12 O 8.0000 -2.99602049 -0.68252345 -0.56723636
13 O 8.0000 -1.09762474 -2.38387188 0.32104093
14 C 6.0000 -0.52475991 -3.68640307 0.42764383
15 H 1.0000 -0.55612303 2.03665433 -0.09273689
16 H 1.0000 2.94449093 -0.36965585 -0.16424300
17 H 1.0000 1.58014991 -2.38849070 0.12392132
18 H 1.0000 -1.36021976 -4.35256683 0.56041084
19 H 1.0000 0.13638768 -3.75244933 1.28329048
20 H 1.0000 0.01004383 -3.94892864 -0.47681065
Atomic Mass
-----------
C 12.000000
N 14.003070
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 888.2441888852
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.1092431532 -0.5816681021 -0.0532671263
****************************************************
* *
* 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 Nov 5 10:00:50 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C7H6N2O5-90424.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: 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
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 7 N : 2 O : 5 H : 6
number of electrons: spin up= 37 ( 37 per task) down= 37 ( 37 per task) (Fourier space)
number of orbitals : spin up= 37 ( 37 per task) down= 37 ( 37 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -11.991 -26.734 2.940 >
a2=< -24.285 10.932 0.359 >
a3=< 0.937 1.506 17.518 >
reciprocal: b1=< -0.087 -0.194 0.021 >
b2=< -0.215 0.097 0.003 >
b3=< 0.019 0.031 0.355 >
lattice: a= 29.448 b= 26.635 c= 17.608
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 13810.4
density cutoff=100.000 fft=140x126x 80( 329851 waves 10307 per task)
wavefnc cutoff= 50.000 fft=140x126x 80( 116575 waves 3642 per task)
technical parameters:
time step= 5.80 fictitious 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 Nov 5 10:01:11 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1430338530E+03 -0.38105E-07 0.12971E-10
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Mon Nov 5 10:01:16 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 37.00000 down= 37.00000 (real space)
total energy : -0.1430338530E+03 ( -0.71517E+01/ion)
total orbital energy: -0.4041021283E+02 ( -0.10922E+01/electron)
hartree energy : 0.5752164365E+03 ( 0.15546E+02/electron)
exc-corr energy : -0.3684207423E+02 ( -0.99573E+00/electron)
ion-ion energy : 0.4615815873E+03 ( 0.23079E+02/ion)
kinetic (planewave) : 0.1006954254E+03 ( 0.27215E+01/electron)
V_local (planewave) : -0.1238493168E+04 ( -0.33473E+02/electron)
V_nl (planewave) : -0.5192059584E+01 ( -0.14033E+00/electron)
V_Coul (planewave) : 0.1150432873E+04 ( 0.31093E+02/electron)
V_xc. (planewave) : -0.4785328325E+02 ( -0.12933E+01/electron)
Virial Coefficient : -0.1401311307E+01
orbital energies:
-0.2495091E+00 ( -6.790eV)
-0.2572366E+00 ( -7.000eV)
-0.2601589E+00 ( -7.079eV)
-0.2738354E+00 ( -7.452eV)
-0.2799420E+00 ( -7.618eV)
-0.2892260E+00 ( -7.870eV)
-0.2949345E+00 ( -8.026eV)
-0.2977840E+00 ( -8.103eV)
-0.3389701E+00 ( -9.224eV)
-0.3392316E+00 ( -9.231eV)
-0.3791024E+00 ( -10.316eV)
-0.3933481E+00 ( -10.704eV)
-0.4159522E+00 ( -11.319eV)
-0.4198322E+00 ( -11.424eV)
-0.4438292E+00 ( -12.077eV)
-0.4607808E+00 ( -12.539eV)
-0.4662276E+00 ( -12.687eV)
-0.4705456E+00 ( -12.804eV)
-0.4866716E+00 ( -13.243eV)
-0.4939615E+00 ( -13.441eV)
-0.4987365E+00 ( -13.571eV)
-0.5111982E+00 ( -13.911eV)
-0.5135603E+00 ( -13.975eV)
-0.5350406E+00 ( -14.559eV)
-0.5480928E+00 ( -14.914eV)
-0.5937640E+00 ( -16.157eV)
-0.6393246E+00 ( -17.397eV)
-0.6687573E+00 ( -18.198eV)
-0.7059874E+00 ( -19.211eV)
-0.7495454E+00 ( -20.396eV)
-0.7770655E+00 ( -21.145eV)
-0.8479326E+00 ( -23.074eV)
-0.9818197E+00 ( -26.717eV)
-0.9881151E+00 ( -26.888eV)
-0.1038160E+01 ( -28.250eV)
-0.1145233E+01 ( -31.164eV)
-0.1151694E+01 ( -31.339eV)
Total PSPW energy : -0.1430338530E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0227, -0.0066, 0.0010 )
spin down ( -0.0227, -0.0066, 0.0010 )
total ( -0.0227, -0.0066, 0.0010 )
ionic ( -0.0137, -0.0403, 0.0040 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.6621, -2.4955, 0.2259 ) au
|mu| = 2.5917 au, 6.5870 Debye
Translation force removed: ( 0.00001 0.00002 0.00000)
============= Ion Gradients =================
Ion Forces:
1 C ( 0.000013 0.000067 -0.000061 )
2 C ( 0.000128 -0.000176 -0.000065 )
3 C ( -0.000011 0.000080 0.000278 )
4 C ( 0.000020 -0.000057 -0.000038 )
5 C ( 0.000019 0.000100 -0.000018 )
6 C ( -0.000023 -0.000001 0.000068 )
7 N ( 0.000039 0.000071 0.000164 )
8 O ( -0.000046 0.000033 -0.000049 )
9 O ( -0.000005 -0.000015 -0.000022 )
10 N ( -0.000179 -0.000132 0.000072 )
11 O ( 0.000035 0.000017 -0.000057 )
12 O ( 0.000051 0.000113 -0.000099 )
13 O ( -0.000004 -0.000053 -0.000027 )
14 C ( -0.000025 -0.000044 -0.000106 )
15 H ( -0.000000 -0.000013 -0.000021 )
16 H ( -0.000033 -0.000030 0.000020 )
17 H ( -0.000003 0.000027 -0.000023 )
18 H ( 0.000053 -0.000064 0.000047 )
19 H ( -0.000005 -0.000018 0.000005 )
20 H ( -0.000012 -0.000042 -0.000003 )
C.O.M. ( 0.000000 0.000000 -0.000000 )
===============================================
|F| = 0.567745E-03
|F|/nion = 0.283873E-04
max|Fatom|= 0.289772E-03 ( 0.015eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C7H6N2O5-90424.movecs
== Timing ==
cputime in seconds
prologue : 0.210816E+02
main loop : 0.613978E+01
epilogue : 0.877582E+01
total : 0.359972E+02
cputime/step: 0.122796E+01 ( 5 evalulations, 1 linesearches)
Time spent doing total step percent
total time : 0.360284E+02 0.720567E+01 100.0 %
i/o time : 0.100898E+02 0.201796E+01 28.0 %
FFTs : 0.111499E+01 0.222999E+00 3.1 %
dot products : 0.498046E+00 0.996093E-01 1.4 %
geodesic : 0.227810E+00 0.455620E-01 0.6 %
ffm_dgemm : 0.363648E-01 0.727296E-02 0.1 %
fmf_dgemm : 0.214748E+00 0.429495E-01 0.6 %
mmm_dgemm : 0.110865E-02 0.221729E-03 0.0 %
m_diagonalize : 0.274324E-02 0.548649E-03 0.0 %
exchange correlation : 0.488018E+00 0.976036E-01 1.4 %
local pseudopotentials : 0.102608E+01 0.205215E+00 2.8 %
non-local pseudopotentials : 0.923865E+00 0.184773E+00 2.6 %
structure factors : 0.183849E-01 0.367697E-02 0.1 %
phase factors : 0.151872E-03 0.303743E-04 0.0 %
masking and packing : 0.503812E+00 0.100762E+00 1.4 %
queue fft : 0.193478E+01 0.386957E+00 5.4 %
queue fft (serial) : 0.965106E+00 0.193021E+00 2.7 %
queue fft (message passing): 0.929277E+00 0.185855E+00 2.6 %
non-local psp FFM : 0.203694E+00 0.407388E-01 0.6 %
non-local psp FMF : 0.463640E+00 0.927281E-01 1.3 %
non-local psp FFM A : 0.797743E-02 0.159549E-02 0.0 %
non-local psp FFM B : 0.165151E+00 0.330302E-01 0.5 %
>>> JOB COMPLETED AT Mon Nov 5 10:01:26 2018 <<<
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 28 -143.03385301 -1.3D-07 0.00016 0.00004 0.00168 0.00603 5177.6
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 1.40691 0.00002
2 Stretch 1 6 1.39599 -0.00000
3 Stretch 1 13 1.33346 -0.00016
4 Stretch 2 3 1.37284 -0.00007
5 Stretch 2 10 1.47015 -0.00009
6 Stretch 3 4 1.37913 0.00002
7 Stretch 3 15 1.07137 0.00001
8 Stretch 4 5 1.38181 0.00003
9 Stretch 4 7 1.46519 -0.00007
10 Stretch 5 6 1.37666 -0.00007
11 Stretch 5 16 1.07150 0.00003
12 Stretch 6 17 1.07071 0.00003
13 Stretch 7 8 1.22978 0.00003
14 Stretch 7 9 1.22867 0.00002
15 Stretch 10 11 1.22753 0.00001
16 Stretch 10 12 1.22484 0.00006
17 Stretch 13 14 1.42693 -0.00010
18 Stretch 14 18 1.07675 -0.00001
19 Stretch 14 19 1.08333 -0.00001
20 Stretch 14 20 1.08304 0.00002
21 Bend 1 2 3 121.56033 -0.00002
22 Bend 1 2 10 121.05218 -0.00008
23 Bend 1 6 5 120.85392 -0.00003
24 Bend 1 6 17 119.88106 0.00001
25 Bend 1 13 14 118.69901 -0.00008
26 Bend 2 1 6 117.77354 0.00006
27 Bend 2 1 13 117.98262 -0.00003
28 Bend 2 3 4 118.94413 -0.00002
29 Bend 2 3 15 120.37629 0.00000
30 Bend 2 10 11 116.91795 0.00003
31 Bend 2 10 12 117.21525 -0.00001
32 Bend 3 2 10 117.38425 0.00010
33 Bend 3 4 5 121.14090 0.00003
34 Bend 3 4 7 119.26218 0.00002
35 Bend 4 3 15 120.67867 0.00001
36 Bend 4 5 6 119.68859 -0.00001
37 Bend 4 5 16 119.21110 -0.00001
38 Bend 4 7 8 117.30108 -0.00002
39 Bend 4 7 9 117.57141 0.00001
40 Bend 5 4 7 119.59643 -0.00005
41 Bend 5 6 17 119.26477 0.00002
42 Bend 6 1 13 124.21396 -0.00003
43 Bend 6 5 16 121.09847 0.00003
44 Bend 8 7 9 125.12737 0.00001
45 Bend 11 10 12 125.84525 -0.00002
46 Bend 13 14 18 105.21572 -0.00004
47 Bend 13 14 19 111.07986 0.00003
48 Bend 13 14 20 110.92345 -0.00003
49 Bend 18 14 19 109.78078 0.00004
50 Bend 18 14 20 109.64237 0.00001
51 Bend 19 14 20 110.08740 -0.00000
52 Torsion 1 2 3 4 2.30290 -0.00005
53 Torsion 1 2 3 15 -178.04297 0.00001
54 Torsion 1 2 10 11 140.15200 -0.00004
55 Torsion 1 2 10 12 -41.43664 0.00008
56 Torsion 1 6 5 4 1.13068 -0.00003
57 Torsion 1 6 5 16 -179.36584 -0.00002
58 Torsion 1 13 14 18 -179.46054 0.00005
59 Torsion 1 13 14 19 61.80754 0.00001
60 Torsion 1 13 14 20 -60.97460 0.00002
61 Torsion 2 1 6 5 -0.17701 0.00002
62 Torsion 2 1 6 17 179.63839 -0.00000
63 Torsion 2 1 13 14 -179.00295 -0.00003
64 Torsion 2 3 4 5 -1.31167 0.00004
65 Torsion 2 3 4 7 178.94559 0.00005
66 Torsion 3 2 1 6 -1.56690 0.00002
67 Torsion 3 2 1 13 176.52953 0.00004
68 Torsion 3 2 10 11 -40.49213 -0.00004
69 Torsion 3 2 10 12 137.91923 0.00008
70 Torsion 3 4 5 6 -0.38695 -0.00000
71 Torsion 3 4 5 16 -179.89984 -0.00000
72 Torsion 3 4 7 8 -178.69852 -0.00006
73 Torsion 3 4 7 9 1.43232 0.00003
74 Torsion 4 3 2 10 -177.04949 -0.00005
75 Torsion 4 5 6 17 -178.68584 -0.00001
76 Torsion 5 4 3 15 179.03528 -0.00002
77 Torsion 5 4 7 8 1.55471 -0.00004
78 Torsion 5 4 7 9 -178.31445 0.00004
79 Torsion 5 6 1 13 -178.14414 -0.00000
80 Torsion 6 1 2 10 177.76187 0.00003
81 Torsion 6 1 13 14 -1.03975 -0.00001
82 Torsion 6 5 4 7 179.35494 -0.00002
83 Torsion 7 4 3 15 -0.70746 -0.00000
84 Torsion 7 4 5 16 -0.15795 -0.00002
85 Torsion 10 2 1 13 -4.14171 0.00005
86 Torsion 10 2 3 15 2.60464 0.00000
87 Torsion 13 1 6 17 1.67126 -0.00003
88 Torsion 16 5 6 17 0.81764 -0.00000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
****************************************************
* *
* 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 Nov 5 10:01:27 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C7H6N2O5-90424.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: 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
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 7 N : 2 O : 5 H : 6
number of electrons: spin up= 37 ( 37 per task) down= 37 ( 37 per task) (Fourier space)
number of orbitals : spin up= 37 ( 37 per task) down= 37 ( 37 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -11.991 -26.734 2.940 >
a2=< -24.285 10.932 0.359 >
a3=< 0.937 1.506 17.518 >
reciprocal: b1=< -0.087 -0.194 0.021 >
b2=< -0.215 0.097 0.003 >
b3=< 0.019 0.031 0.355 >
lattice: a= 29.448 b= 26.635 c= 17.608
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 13810.4
density cutoff=100.000 fft=140x126x 80( 329851 waves 10307 per task)
wavefnc cutoff= 50.000 fft=140x126x 80( 116575 waves 3642 per task)
technical parameters:
time step= 5.80 fictitious 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 Nov 5 10:01:48 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1430338479E+03 -0.23751E-05 0.13623E-03
20 -0.1430338538E+03 -0.10322E-06 0.19115E-06
30 -0.1430338539E+03 -0.78351E-07 0.47529E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Mon Nov 5 10:02:36 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 37.00000 down= 37.00000 (real space)
total energy : -0.1430338539E+03 ( -0.71517E+01/ion)
total orbital energy: -0.4041010644E+02 ( -0.10922E+01/electron)
hartree energy : 0.5752066231E+03 ( 0.15546E+02/electron)
exc-corr energy : -0.3684207139E+02 ( -0.99573E+00/electron)
ion-ion energy : 0.4615716746E+03 ( 0.23079E+02/ion)
kinetic (planewave) : 0.1006954824E+03 ( 0.27215E+01/electron)
V_local (planewave) : -0.1238473409E+04 ( -0.33472E+02/electron)
V_nl (planewave) : -0.5192154087E+01 ( -0.14033E+00/electron)
V_Coul (planewave) : 0.1150413246E+04 ( 0.31092E+02/electron)
V_xc. (planewave) : -0.4785327250E+02 ( -0.12933E+01/electron)
Virial Coefficient : -0.1401310024E+01
orbital energies:
-0.2495166E+00 ( -6.790eV)
-0.2572471E+00 ( -7.000eV)
-0.2601718E+00 ( -7.080eV)
-0.2738214E+00 ( -7.451eV)
-0.2799420E+00 ( -7.618eV)
-0.2892265E+00 ( -7.870eV)
-0.2949364E+00 ( -8.026eV)
-0.2977757E+00 ( -8.103eV)
-0.3389688E+00 ( -9.224eV)
-0.3392086E+00 ( -9.230eV)
-0.3791020E+00 ( -10.316eV)
-0.3933631E+00 ( -10.704eV)
-0.4159733E+00 ( -11.319eV)
-0.4198545E+00 ( -11.425eV)
-0.4438142E+00 ( -12.077eV)
-0.4607780E+00 ( -12.539eV)
-0.4662033E+00 ( -12.686eV)
-0.4705468E+00 ( -12.804eV)
-0.4866575E+00 ( -13.243eV)
-0.4939642E+00 ( -13.442eV)
-0.4987394E+00 ( -13.571eV)
-0.5112051E+00 ( -13.911eV)
-0.5135540E+00 ( -13.975eV)
-0.5350389E+00 ( -14.559eV)
-0.5480865E+00 ( -14.914eV)
-0.5937785E+00 ( -16.158eV)
-0.6393445E+00 ( -17.398eV)
-0.6687182E+00 ( -18.197eV)
-0.7059709E+00 ( -19.211eV)
-0.7495428E+00 ( -20.396eV)
-0.7770441E+00 ( -21.145eV)
-0.8479379E+00 ( -23.074eV)
-0.9818381E+00 ( -26.717eV)
-0.9881449E+00 ( -26.889eV)
-0.1038080E+01 ( -28.248eV)
-0.1145243E+01 ( -31.164eV)
-0.1151714E+01 ( -31.340eV)
Total PSPW energy : -0.1430338539E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0226, -0.0064, 0.0006 )
spin down ( -0.0226, -0.0064, 0.0006 )
total ( -0.0226, -0.0064, 0.0006 )
ionic ( -0.0137, -0.0401, 0.0037 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.6626, -2.4960, 0.2272 ) au
|mu| = 2.5924 au, 6.5888 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C7H6N2O5-90424.movecs
== Timing ==
cputime in seconds
prologue : 0.210902E+02
main loop : 0.483691E+02
epilogue : 0.754812E+01
total : 0.770074E+02
cputime/step: 0.987125E+00 ( 49 evalulations, 21 linesearches)
Time spent doing total step percent
total time : 0.782396E+02 0.159673E+01 100.0 %
i/o time : 0.100646E+02 0.205401E+00 12.9 %
FFTs : 0.102632E+02 0.209453E+00 13.1 %
dot products : 0.278164E+01 0.567682E-01 3.6 %
geodesic : 0.509092E+01 0.103896E+00 6.5 %
ffm_dgemm : 0.858745E+00 0.175254E-01 1.1 %
fmf_dgemm : 0.428077E+01 0.873627E-01 5.5 %
mmm_dgemm : 0.536094E-01 0.109407E-02 0.1 %
m_diagonalize : 0.321221E-01 0.655554E-03 0.0 %
exchange correlation : 0.469972E+01 0.959127E-01 6.0 %
local pseudopotentials : 0.437639E+00 0.893140E-02 0.6 %
non-local pseudopotentials : 0.652590E+01 0.133182E+00 8.3 %
structure factors : 0.111908E+00 0.228383E-02 0.1 %
phase factors : 0.165700E-03 0.338163E-05 0.0 %
masking and packing : 0.416454E+01 0.849906E-01 5.3 %
queue fft : 0.188631E+02 0.384962E+00 24.1 %
queue fft (serial) : 0.936166E+01 0.191054E+00 12.0 %
queue fft (message passing): 0.912762E+01 0.186278E+00 11.7 %
non-local psp FFM : 0.199576E+01 0.407299E-01 2.6 %
non-local psp FMF : 0.436400E+01 0.890613E-01 5.6 %
non-local psp FFM A : 0.815455E-01 0.166419E-02 0.1 %
non-local psp FFM B : 0.164049E+01 0.334795E-01 2.1 %
>>> JOB COMPLETED AT Mon Nov 5 10:02:44 2018 <<<
Line search:
step= 1.00 grad=-1.8D-06 hess= 9.7D-07 energy= -143.033854 mode=accept
new step= 1.00 predicted energy= -143.033854
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 29
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.28709609 -1.34118525 0.13647727
2 C 6.0000 -0.86595533 -0.06154432 0.05539991
3 C 6.0000 -0.09645711 1.06932278 -0.06196191
4 C 6.0000 1.27353146 0.93812316 -0.15063908
5 C 6.0000 1.87738011 -0.30344041 -0.09516754
6 C 6.0000 1.10374037 -1.43173958 0.05914215
7 N 7.0000 2.09963094 2.13890933 -0.30091825
8 O 8.0000 3.31473172 1.97859118 -0.40137197
9 O 8.0000 1.52622675 3.22548642 -0.31520239
10 N 7.0000 -2.32562406 0.11340592 0.07821931
11 O 8.0000 -2.76142042 1.06366098 0.72153035
12 O 8.0000 -2.99508064 -0.68161516 -0.56972779
13 O 8.0000 -1.09756731 -2.38405918 0.32102397
14 C 6.0000 -0.52513386 -3.68682390 0.42820667
15 H 1.0000 -0.55587575 2.03674435 -0.09104369
16 H 1.0000 2.94442285 -0.36971951 -0.16547109
17 H 1.0000 1.58035999 -2.38836100 0.12268234
18 H 1.0000 -1.36057075 -4.35285211 0.56168956
19 H 1.0000 0.13602692 -3.75257062 1.28387179
20 H 1.0000 0.00943859 -3.95013280 -0.47606516
Atomic Mass
-----------
C 12.000000
N 14.003070
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 888.2261073768
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.1001024474 -0.5629421568 -0.0840299301
****************************************************
* *
* 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 Nov 5 10:02:44 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C7H6N2O5-90424.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: 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
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 7 N : 2 O : 5 H : 6
number of electrons: spin up= 37 ( 37 per task) down= 37 ( 37 per task) (Fourier space)
number of orbitals : spin up= 37 ( 37 per task) down= 37 ( 37 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -11.991 -26.734 2.940 >
a2=< -24.285 10.932 0.359 >
a3=< 0.937 1.506 17.518 >
reciprocal: b1=< -0.087 -0.194 0.021 >
b2=< -0.215 0.097 0.003 >
b3=< 0.019 0.031 0.355 >
lattice: a= 29.448 b= 26.635 c= 17.608
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 13810.4
density cutoff=100.000 fft=140x126x 80( 329851 waves 10307 per task)
wavefnc cutoff= 50.000 fft=140x126x 80( 116575 waves 3642 per task)
technical parameters:
time step= 5.80 fictitious 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 Nov 5 10:03:06 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1430338539E+03 -0.33722E-07 0.94044E-11
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Mon Nov 5 10:03:10 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 37.00000 down= 37.00000 (real space)
total energy : -0.1430338539E+03 ( -0.71517E+01/ion)
total orbital energy: -0.4041010377E+02 ( -0.10922E+01/electron)
hartree energy : 0.5752066259E+03 ( 0.15546E+02/electron)
exc-corr energy : -0.3684207143E+02 ( -0.99573E+00/electron)
ion-ion energy : 0.4615716746E+03 ( 0.23079E+02/ion)
kinetic (planewave) : 0.1006954826E+03 ( 0.27215E+01/electron)
V_local (planewave) : -0.1238473411E+04 ( -0.33472E+02/electron)
V_nl (planewave) : -0.5192154141E+01 ( -0.14033E+00/electron)
V_Coul (planewave) : 0.1150413252E+04 ( 0.31092E+02/electron)
V_xc. (planewave) : -0.4785327256E+02 ( -0.12933E+01/electron)
Virial Coefficient : -0.1401309996E+01
orbital energies:
-0.2495165E+00 ( -6.790eV)
-0.2572473E+00 ( -7.000eV)
-0.2601717E+00 ( -7.080eV)
-0.2738213E+00 ( -7.451eV)
-0.2799420E+00 ( -7.618eV)
-0.2892266E+00 ( -7.870eV)
-0.2949363E+00 ( -8.026eV)
-0.2977757E+00 ( -8.103eV)
-0.3389687E+00 ( -9.224eV)
-0.3392085E+00 ( -9.230eV)
-0.3791020E+00 ( -10.316eV)
-0.3933631E+00 ( -10.704eV)
-0.4159733E+00 ( -11.319eV)
-0.4198544E+00 ( -11.425eV)
-0.4438141E+00 ( -12.077eV)
-0.4607781E+00 ( -12.539eV)
-0.4662032E+00 ( -12.686eV)
-0.4705467E+00 ( -12.804eV)
-0.4866575E+00 ( -13.243eV)
-0.4939641E+00 ( -13.442eV)
-0.4987395E+00 ( -13.571eV)
-0.5112052E+00 ( -13.911eV)
-0.5135539E+00 ( -13.975eV)
-0.5350388E+00 ( -14.559eV)
-0.5480865E+00 ( -14.914eV)
-0.5937784E+00 ( -16.158eV)
-0.6393444E+00 ( -17.398eV)
-0.6687181E+00 ( -18.197eV)
-0.7059709E+00 ( -19.211eV)
-0.7495427E+00 ( -20.396eV)
-0.7770440E+00 ( -21.145eV)
-0.8479377E+00 ( -23.074eV)
-0.9818382E+00 ( -26.717eV)
-0.9881448E+00 ( -26.889eV)
-0.1038080E+01 ( -28.248eV)
-0.1145243E+01 ( -31.164eV)
-0.1151714E+01 ( -31.340eV)
Total PSPW energy : -0.1430338539E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0226, -0.0064, 0.0006 )
spin down ( -0.0226, -0.0064, 0.0006 )
total ( -0.0226, -0.0064, 0.0006 )
ionic ( -0.0137, -0.0401, 0.0037 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.6626, -2.4960, 0.2272 ) au
|mu| = 2.5924 au, 6.5888 Debye
Translation force removed: ( 0.00002 0.00001 0.00001)
============= Ion Gradients =================
Ion Forces:
1 C ( -0.000034 -0.000069 -0.000018 )
2 C ( 0.000029 -0.000039 -0.000107 )
3 C ( -0.000006 0.000026 0.000077 )
4 C ( -0.000007 0.000001 -0.000068 )
5 C ( -0.000006 0.000030 0.000044 )
6 C ( 0.000023 0.000019 0.000076 )
7 N ( -0.000035 0.000044 -0.000018 )
8 O ( 0.000000 0.000052 0.000052 )
9 O ( 0.000015 0.000003 0.000061 )
10 N ( -0.000022 -0.000024 -0.000059 )
11 O ( -0.000009 0.000018 -0.000032 )
12 O ( 0.000023 -0.000053 0.000053 )
13 O ( 0.000017 -0.000020 -0.000040 )
14 C ( 0.000000 0.000024 -0.000037 )
15 H ( -0.000018 -0.000014 -0.000020 )
16 H ( 0.000028 -0.000003 0.000046 )
17 H ( 0.000002 0.000004 -0.000000 )
18 H ( 0.000009 -0.000030 0.000018 )
19 H ( 0.000002 -0.000008 -0.000006 )
20 H ( 0.000015 -0.000024 -0.000047 )
C.O.M. ( 0.000000 0.000000 0.000000 )
===============================================
|F| = 0.280053E-03
|F|/nion = 0.140026E-04
max|Fatom|= 0.117236E-03 ( 0.006eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C7H6N2O5-90424.movecs
== Timing ==
cputime in seconds
prologue : 0.211125E+02
main loop : 0.608625E+01
epilogue : 0.897739E+01
total : 0.361761E+02
cputime/step: 0.121725E+01 ( 5 evalulations, 1 linesearches)
Time spent doing total step percent
total time : 0.362089E+02 0.724179E+01 100.0 %
i/o time : 0.103121E+02 0.206241E+01 28.5 %
FFTs : 0.112252E+01 0.224504E+00 3.1 %
dot products : 0.476818E+00 0.953636E-01 1.3 %
geodesic : 0.228368E+00 0.456737E-01 0.6 %
ffm_dgemm : 0.364504E-01 0.729008E-02 0.1 %
fmf_dgemm : 0.215691E+00 0.431382E-01 0.6 %
mmm_dgemm : 0.113082E-02 0.226164E-03 0.0 %
m_diagonalize : 0.289178E-02 0.578356E-03 0.0 %
exchange correlation : 0.486869E+00 0.973737E-01 1.3 %
local pseudopotentials : 0.102900E+01 0.205799E+00 2.8 %
non-local pseudopotentials : 0.890755E+00 0.178151E+00 2.5 %
structure factors : 0.183260E-01 0.366519E-02 0.1 %
phase factors : 0.136137E-03 0.272274E-04 0.0 %
masking and packing : 0.504912E+00 0.100982E+00 1.4 %
queue fft : 0.192960E+01 0.385919E+00 5.3 %
queue fft (serial) : 0.958889E+00 0.191778E+00 2.6 %
queue fft (message passing): 0.932991E+00 0.186598E+00 2.6 %
non-local psp FFM : 0.201343E+00 0.402686E-01 0.6 %
non-local psp FMF : 0.444556E+00 0.889112E-01 1.2 %
non-local psp FFM A : 0.852555E-02 0.170511E-02 0.0 %
non-local psp FFM B : 0.167748E+00 0.335496E-01 0.5 %
>>> JOB COMPLETED AT Mon Nov 5 10:03:20 2018 <<<
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 29 -143.03385389 -8.7D-07 0.00006 0.00002 0.00124 0.00471 5292.3
ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.40682 0.00000
2 Stretch 1 6 1.39593 -0.00003
3 Stretch 1 13 1.33361 -0.00003
4 Stretch 2 3 1.37287 -0.00003
5 Stretch 2 10 1.47029 0.00000
6 Stretch 3 4 1.37911 -0.00001
7 Stretch 3 15 1.07136 0.00000
8 Stretch 4 5 1.38173 -0.00004
9 Stretch 4 7 1.46523 -0.00006
10 Stretch 5 6 1.37673 -0.00006
11 Stretch 5 16 1.07141 -0.00003
12 Stretch 6 17 1.07067 0.00000
13 Stretch 7 8 1.22974 -0.00000
14 Stretch 7 9 1.22868 0.00002
15 Stretch 10 11 1.22750 -0.00003
16 Stretch 10 12 1.22477 0.00003
17 Stretch 13 14 1.42701 0.00001
18 Stretch 14 18 1.07674 -0.00002
19 Stretch 14 19 1.08334 0.00000
20 Stretch 14 20 1.08296 -0.00003
21 Bend 1 2 3 121.57134 -0.00004
22 Bend 1 2 10 121.05317 0.00003
23 Bend 1 6 5 120.85960 -0.00000
24 Bend 1 6 17 119.88173 0.00001
25 Bend 1 13 14 118.71916 -0.00006
26 Bend 2 1 6 117.76078 0.00003
27 Bend 2 1 13 117.98352 0.00003
28 Bend 2 3 4 118.94241 -0.00001
29 Bend 2 3 15 120.38301 0.00001
30 Bend 2 10 11 116.91779 0.00001
31 Bend 2 10 12 117.20645 -0.00000
32 Bend 3 2 10 117.37202 0.00001
33 Bend 3 4 5 121.13343 0.00002
34 Bend 3 4 7 119.25532 0.00001
35 Bend 4 3 15 120.67314 0.00000
36 Bend 4 5 6 119.69147 0.00000
37 Bend 4 5 16 119.22190 -0.00001
38 Bend 4 7 8 117.29860 -0.00002
39 Bend 4 7 9 117.56887 -0.00000
40 Bend 5 4 7 119.61081 -0.00003
41 Bend 5 6 17 119.25847 -0.00000
42 Bend 6 1 13 124.22550 -0.00005
43 Bend 6 5 16 121.08478 0.00001
44 Bend 8 7 9 125.13248 0.00002
45 Bend 11 10 12 125.85307 -0.00001
46 Bend 13 14 18 105.23456 -0.00000
47 Bend 13 14 19 111.07235 0.00000
48 Bend 13 14 20 110.93221 -0.00000
49 Bend 18 14 19 109.75951 0.00001
50 Bend 18 14 20 109.64049 0.00000
51 Bend 19 14 20 110.09053 -0.00001
52 Torsion 1 2 3 4 2.37604 0.00000
53 Torsion 1 2 3 15 -178.05817 -0.00000
54 Torsion 1 2 10 11 140.15805 -0.00000
55 Torsion 1 2 10 12 -41.47237 -0.00004
56 Torsion 1 6 5 4 1.16084 0.00000
57 Torsion 1 6 5 16 -179.33786 0.00001
58 Torsion 1 13 14 18 -179.50217 0.00003
59 Torsion 1 13 14 19 61.78409 0.00001
60 Torsion 1 13 14 20 -61.00296 0.00003
61 Torsion 2 1 6 5 -0.18313 0.00000
62 Torsion 2 1 6 17 179.65462 0.00000
63 Torsion 2 1 13 14 -178.95347 0.00003
64 Torsion 2 3 4 5 -1.35944 0.00000
65 Torsion 2 3 4 7 178.88264 -0.00001
66 Torsion 3 2 1 6 -1.61319 -0.00001
67 Torsion 3 2 1 13 176.47329 -0.00000
68 Torsion 3 2 10 11 -40.50958 -0.00002
69 Torsion 3 2 10 12 137.85999 -0.00006
70 Torsion 3 4 5 6 -0.38989 -0.00001
71 Torsion 3 4 5 16 -179.90053 -0.00001
72 Torsion 3 4 7 8 -178.68960 0.00002
73 Torsion 3 4 7 9 1.39353 -0.00002
74 Torsion 4 3 2 10 -176.95265 0.00002
75 Torsion 4 5 6 17 -178.67792 0.00000
76 Torsion 5 4 3 15 179.07607 0.00001
77 Torsion 5 4 7 8 1.54874 0.00000
78 Torsion 5 4 7 9 -178.36813 -0.00003
79 Torsion 5 6 1 13 -178.13938 -0.00000
80 Torsion 6 1 2 10 177.69092 -0.00003
81 Torsion 6 1 13 14 -1.00143 0.00003
82 Torsion 6 5 4 7 179.36719 0.00001
83 Torsion 7 4 3 15 -0.68185 -0.00001
84 Torsion 7 4 5 16 -0.14345 0.00001
85 Torsion 10 2 1 13 -4.22259 -0.00002
86 Torsion 10 2 3 15 2.61314 0.00002
87 Torsion 13 1 6 17 1.69837 -0.00000
88 Torsion 16 5 6 17 0.82339 0.00001
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
****************************************************
* *
* 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 Nov 5 10:03:20 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C7H6N2O5-90424.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: 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
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 7 N : 2 O : 5 H : 6
number of electrons: spin up= 37 ( 37 per task) down= 37 ( 37 per task) (Fourier space)
number of orbitals : spin up= 37 ( 37 per task) down= 37 ( 37 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -11.991 -26.734 2.940 >
a2=< -24.285 10.932 0.359 >
a3=< 0.937 1.506 17.518 >
reciprocal: b1=< -0.087 -0.194 0.021 >
b2=< -0.215 0.097 0.003 >
b3=< 0.019 0.031 0.355 >
lattice: a= 29.448 b= 26.635 c= 17.608
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 13810.4
density cutoff=100.000 fft=140x126x 80( 329851 waves 10307 per task)
wavefnc cutoff= 50.000 fft=140x126x 80( 116575 waves 3642 per task)
technical parameters:
time step= 5.80 fictitious 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 Nov 5 10:03:42 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1430338532E+03 -0.39629E-06 0.21608E-04
20 -0.1430338540E+03 -0.74801E-07 0.17664E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Mon Nov 5 10:04:18 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 37.00000 down= 37.00000 (real space)
total energy : -0.1430338540E+03 ( -0.71517E+01/ion)
total orbital energy: -0.4040992932E+02 ( -0.10922E+01/electron)
hartree energy : 0.5751987349E+03 ( 0.15546E+02/electron)
exc-corr energy : -0.3684197145E+02 ( -0.99573E+00/electron)
ion-ion energy : 0.4615636417E+03 ( 0.23078E+02/ion)
kinetic (planewave) : 0.1006951652E+03 ( 0.27215E+01/electron)
V_local (planewave) : -0.1238457252E+04 ( -0.33472E+02/electron)
V_nl (planewave) : -0.5192172212E+01 ( -0.14033E+00/electron)
V_Coul (planewave) : 0.1150397470E+04 ( 0.31092E+02/electron)
V_xc. (planewave) : -0.4785313984E+02 ( -0.12933E+01/electron)
Virial Coefficient : -0.1401309529E+01
orbital energies:
-0.2495269E+00 ( -6.790eV)
-0.2572406E+00 ( -7.000eV)
-0.2601628E+00 ( -7.079eV)
-0.2738182E+00 ( -7.451eV)
-0.2799413E+00 ( -7.618eV)
-0.2892208E+00 ( -7.870eV)
-0.2949298E+00 ( -8.026eV)
-0.2977639E+00 ( -8.103eV)
-0.3389604E+00 ( -9.224eV)
-0.3392192E+00 ( -9.231eV)
-0.3790968E+00 ( -10.316eV)
-0.3933618E+00 ( -10.704eV)
-0.4159833E+00 ( -11.320eV)
-0.4198622E+00 ( -11.425eV)
-0.4438038E+00 ( -12.077eV)
-0.4607766E+00 ( -12.538eV)
-0.4662004E+00 ( -12.686eV)
-0.4705380E+00 ( -12.804eV)
-0.4866636E+00 ( -13.243eV)
-0.4939563E+00 ( -13.441eV)
-0.4987428E+00 ( -13.572eV)
-0.5112069E+00 ( -13.911eV)
-0.5135408E+00 ( -13.974eV)
-0.5350373E+00 ( -14.559eV)
-0.5480849E+00 ( -14.914eV)
-0.5937773E+00 ( -16.158eV)
-0.6393492E+00 ( -17.398eV)
-0.6687000E+00 ( -18.196eV)
-0.7059696E+00 ( -19.211eV)
-0.7495367E+00 ( -20.396eV)
-0.7770331E+00 ( -21.144eV)
-0.8479318E+00 ( -23.074eV)
-0.9818394E+00 ( -26.717eV)
-0.9881422E+00 ( -26.889eV)
-0.1038076E+01 ( -28.248eV)
-0.1145258E+01 ( -31.164eV)
-0.1151712E+01 ( -31.340eV)
Total PSPW energy : -0.1430338540E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0226, -0.0063, 0.0007 )
spin down ( -0.0226, -0.0063, 0.0007 )
total ( -0.0226, -0.0063, 0.0007 )
ionic ( -0.0136, -0.0401, 0.0038 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.6627, -2.4964, 0.2267 ) au
|mu| = 2.5928 au, 6.5898 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C7H6N2O5-90424.movecs
== Timing ==
cputime in seconds
prologue : 0.210697E+02
main loop : 0.363405E+02
epilogue : 0.889750E+01
total : 0.663077E+02
cputime/step: 0.103830E+01 ( 35 evalulations, 15 linesearches)
Time spent doing total step percent
total time : 0.663392E+02 0.189541E+01 100.0 %
i/o time : 0.102112E+02 0.291750E+00 15.4 %
FFTs : 0.774522E+01 0.221292E+00 11.7 %
dot products : 0.226398E+01 0.646852E-01 3.4 %
geodesic : 0.378685E+01 0.108196E+00 5.7 %
ffm_dgemm : 0.705054E+00 0.201444E-01 1.1 %
fmf_dgemm : 0.305411E+01 0.872603E-01 4.6 %
mmm_dgemm : 0.667095E-01 0.190599E-02 0.1 %
m_diagonalize : 0.423508E-01 0.121002E-02 0.1 %
exchange correlation : 0.367373E+01 0.104964E+00 5.5 %
local pseudopotentials : 0.436008E+00 0.124574E-01 0.7 %
non-local pseudopotentials : 0.468854E+01 0.133958E+00 7.1 %
structure factors : 0.783283E-01 0.223795E-02 0.1 %
phase factors : 0.124930E-03 0.356944E-05 0.0 %
masking and packing : 0.288529E+01 0.824369E-01 4.3 %
queue fft : 0.144116E+02 0.411760E+00 21.7 %
queue fft (serial) : 0.678926E+01 0.193979E+00 10.2 %
queue fft (message passing): 0.736687E+01 0.210482E+00 11.1 %
non-local psp FFM : 0.146509E+01 0.418597E-01 2.2 %
non-local psp FMF : 0.310894E+01 0.888270E-01 4.7 %
non-local psp FFM A : 0.581842E-01 0.166241E-02 0.1 %
non-local psp FFM B : 0.119546E+01 0.341559E-01 1.8 %
>>> JOB COMPLETED AT Mon Nov 5 10:04:27 2018 <<<
Line search:
step= 1.00 grad=-4.9D-07 hess= 3.4D-07 energy= -143.033854 mode=downhill
new step= 0.73 predicted energy= -143.033854
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 30
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.28707035 -1.34125982 0.13640635
2 C 6.0000 -0.86590737 -0.06162423 0.05520735
3 C 6.0000 -0.09645138 1.06931057 -0.06212785
4 C 6.0000 1.27355936 0.93822568 -0.15070115
5 C 6.0000 1.87742178 -0.30333720 -0.09506167
6 C 6.0000 1.10378976 -1.43167761 0.05921369
7 N 7.0000 2.09966017 2.13908422 -0.30084927
8 O 8.0000 3.31476898 1.97880781 -0.40115742
9 O 8.0000 1.52631682 3.22566750 -0.31510686
10 N 7.0000 -2.32562096 0.11338665 0.07820980
11 O 8.0000 -2.76122683 1.06399963 0.72116971
12 O 8.0000 -2.99525329 -0.68188815 -0.56916470
13 O 8.0000 -1.09753757 -2.38412633 0.32106569
14 C 6.0000 -0.52523614 -3.68696647 0.42806396
15 H 1.0000 -0.55593655 2.03669012 -0.09130700
16 H 1.0000 2.94448245 -0.36967709 -0.16519525
17 H 1.0000 1.58045522 -2.38826559 0.12280799
18 H 1.0000 -1.36063463 -4.35290262 0.56234620
19 H 1.0000 0.13640749 -3.75267692 1.28335805
20 H 1.0000 0.00872140 -3.95056987 -0.47650317
Atomic Mass
-----------
C 12.000000
N 14.003070
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 888.2146660836
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0964729255 -0.5563291527 -0.0803400838
****************************************************
* *
* 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 Nov 5 10:04:27 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C7H6N2O5-90424.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: 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
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 7 N : 2 O : 5 H : 6
number of electrons: spin up= 37 ( 37 per task) down= 37 ( 37 per task) (Fourier space)
number of orbitals : spin up= 37 ( 37 per task) down= 37 ( 37 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -11.991 -26.734 2.940 >
a2=< -24.285 10.932 0.359 >
a3=< 0.937 1.506 17.518 >
reciprocal: b1=< -0.087 -0.194 0.021 >
b2=< -0.215 0.097 0.003 >
b3=< 0.019 0.031 0.355 >
lattice: a= 29.448 b= 26.635 c= 17.608
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 13810.4
density cutoff=100.000 fft=140x126x 80( 329851 waves 10307 per task)
wavefnc cutoff= 50.000 fft=140x126x 80( 116575 waves 3642 per task)
technical parameters:
time step= 5.80 fictitious 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 Nov 5 10:04:48 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1430338542E+03 -0.21731E-07 0.15381E-05
20 -0.1430338542E+03 -0.14609E-07 0.10381E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Mon Nov 5 10:05:15 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 37.00000 down= 37.00000 (real space)
total energy : -0.1430338542E+03 ( -0.71517E+01/ion)
total orbital energy: -0.4040992367E+02 ( -0.10922E+01/electron)
hartree energy : 0.5752008979E+03 ( 0.15546E+02/electron)
exc-corr energy : -0.3684200294E+02 ( -0.99573E+00/electron)
ion-ion energy : 0.4615657888E+03 ( 0.23078E+02/ion)
kinetic (planewave) : 0.1006952699E+03 ( 0.27215E+01/electron)
V_local (planewave) : -0.1238461650E+04 ( -0.33472E+02/electron)
V_nl (planewave) : -0.5192157753E+01 ( -0.14033E+00/electron)
V_Coul (planewave) : 0.1150401796E+04 ( 0.31092E+02/electron)
V_xc. (planewave) : -0.4785318152E+02 ( -0.12933E+01/electron)
Virial Coefficient : -0.1401309056E+01
orbital energies:
-0.2495233E+00 ( -6.790eV)
-0.2572433E+00 ( -7.000eV)
-0.2601666E+00 ( -7.080eV)
-0.2738221E+00 ( -7.451eV)
-0.2799433E+00 ( -7.618eV)
-0.2892228E+00 ( -7.870eV)
-0.2949384E+00 ( -8.026eV)
-0.2977664E+00 ( -8.103eV)
-0.3389592E+00 ( -9.224eV)
-0.3392118E+00 ( -9.230eV)
-0.3790951E+00 ( -10.316eV)
-0.3933586E+00 ( -10.704eV)
-0.4159761E+00 ( -11.319eV)
-0.4198572E+00 ( -11.425eV)
-0.4438045E+00 ( -12.077eV)
-0.4607768E+00 ( -12.538eV)
-0.4661978E+00 ( -12.686eV)
-0.4705450E+00 ( -12.804eV)
-0.4866638E+00 ( -13.243eV)
-0.4939588E+00 ( -13.441eV)
-0.4987412E+00 ( -13.572eV)
-0.5112057E+00 ( -13.911eV)
-0.5135446E+00 ( -13.974eV)
-0.5350368E+00 ( -14.559eV)
-0.5480848E+00 ( -14.914eV)
-0.5937741E+00 ( -16.158eV)
-0.6393433E+00 ( -17.398eV)
-0.6687043E+00 ( -18.197eV)
-0.7059666E+00 ( -19.210eV)
-0.7495342E+00 ( -20.396eV)
-0.7770334E+00 ( -21.144eV)
-0.8479290E+00 ( -23.074eV)
-0.9818395E+00 ( -26.717eV)
-0.9881491E+00 ( -26.889eV)
-0.1038072E+01 ( -28.248eV)
-0.1145254E+01 ( -31.164eV)
-0.1151718E+01 ( -31.340eV)
Total PSPW energy : -0.1430338542E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0226, -0.0064, 0.0007 )
spin down ( -0.0226, -0.0064, 0.0007 )
total ( -0.0226, -0.0064, 0.0007 )
ionic ( -0.0136, -0.0401, 0.0038 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.6623, -2.4962, 0.2269 ) au
|mu| = 2.5925 au, 6.5890 Debye
Translation force removed: ( 0.00001 0.00001 0.00001)
============= Ion Gradients =================
Ion Forces:
1 C ( -0.000010 -0.000040 -0.000010 )
2 C ( 0.000009 -0.000029 -0.000079 )
3 C ( -0.000008 0.000012 0.000109 )
4 C ( -0.000005 0.000013 -0.000022 )
5 C ( -0.000015 0.000028 0.000020 )
6 C ( 0.000025 0.000029 0.000042 )
7 N ( -0.000026 0.000008 -0.000001 )
8 O ( 0.000003 0.000002 0.000007 )
9 O ( -0.000025 0.000006 0.000064 )
10 N ( -0.000004 0.000008 -0.000004 )
11 O ( 0.000014 -0.000004 0.000002 )
12 O ( -0.000012 -0.000018 -0.000013 )
13 O ( 0.000031 -0.000015 -0.000061 )
14 C ( 0.000018 0.000014 -0.000041 )
15 H ( -0.000019 -0.000010 -0.000012 )
16 H ( 0.000023 0.000004 0.000029 )
17 H ( 0.000011 -0.000001 -0.000012 )
18 H ( 0.000004 -0.000015 0.000009 )
19 H ( 0.000023 -0.000001 -0.000025 )
20 H ( 0.000003 -0.000020 -0.000049 )
C.O.M. ( 0.000000 0.000000 0.000000 )
===============================================
|F| = 0.215440E-03
|F|/nion = 0.107720E-04
max|Fatom|= 0.109618E-03 ( 0.006eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C7H6N2O5-90424.movecs
== Timing ==
cputime in seconds
prologue : 0.210682E+02
main loop : 0.278530E+02
epilogue : 0.806571E+01
total : 0.569869E+02
cputime/step: 0.103159E+01 ( 27 evalulations, 11 linesearches)
Time spent doing total step percent
total time : 0.570183E+02 0.211179E+01 100.0 %
i/o time : 0.939248E+01 0.347870E+00 16.5 %
FFTs : 0.564657E+01 0.209132E+00 9.9 %
dot products : 0.173584E+01 0.642904E-01 3.0 %
geodesic : 0.265596E+01 0.983689E-01 4.7 %
ffm_dgemm : 0.445697E+00 0.165073E-01 0.8 %
fmf_dgemm : 0.225010E+01 0.833371E-01 3.9 %
mmm_dgemm : 0.266755E-01 0.987980E-03 0.0 %
m_diagonalize : 0.166366E-01 0.616171E-03 0.0 %
exchange correlation : 0.255874E+01 0.947683E-01 4.5 %
local pseudopotentials : 0.102218E+01 0.378585E-01 1.8 %
non-local pseudopotentials : 0.381386E+01 0.141254E+00 6.7 %
structure factors : 0.663605E-01 0.245780E-02 0.1 %
phase factors : 0.157832E-03 0.584563E-05 0.0 %
masking and packing : 0.216118E+01 0.800436E-01 3.8 %
queue fft : 0.107601E+02 0.398523E+00 18.9 %
queue fft (serial) : 0.528037E+01 0.195569E+00 9.3 %
queue fft (message passing): 0.528845E+01 0.195868E+00 9.3 %
non-local psp FFM : 0.109380E+01 0.405110E-01 1.9 %
non-local psp FMF : 0.240137E+01 0.889395E-01 4.2 %
non-local psp FFM A : 0.453288E-01 0.167884E-02 0.1 %
non-local psp FFM B : 0.905824E+00 0.335490E-01 1.6 %
>>> JOB COMPLETED AT Mon Nov 5 10:05:24 2018 <<<
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 30 -143.03385420 -3.1D-07 0.00004 0.00001 0.00042 0.00136 5415.9
ok ok ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.40681 -0.00001
2 Stretch 1 6 1.39593 -0.00001
3 Stretch 1 13 1.33361 0.00001
4 Stretch 2 3 1.37290 0.00002
5 Stretch 2 10 1.47035 -0.00000
6 Stretch 3 4 1.37911 0.00001
7 Stretch 3 15 1.07135 0.00000
8 Stretch 4 5 1.38175 0.00000
9 Stretch 4 7 1.46528 0.00002
10 Stretch 5 6 1.37676 -0.00000
11 Stretch 5 16 1.07142 -0.00002
12 Stretch 6 17 1.07066 -0.00001
13 Stretch 7 8 1.22973 -0.00001
14 Stretch 7 9 1.22865 -0.00000
15 Stretch 10 11 1.22752 -0.00001
16 Stretch 10 12 1.22473 -0.00001
17 Stretch 13 14 1.42701 0.00001
18 Stretch 14 18 1.07675 -0.00002
19 Stretch 14 19 1.08334 -0.00001
20 Stretch 14 20 1.08298 -0.00002
21 Bend 1 2 3 121.57542 -0.00001
22 Bend 1 2 10 121.05376 -0.00003
23 Bend 1 6 5 120.86342 0.00000
24 Bend 1 6 17 119.87939 -0.00000
25 Bend 1 13 14 118.72431 -0.00003
26 Bend 2 1 6 117.75450 0.00002
27 Bend 2 1 13 117.98478 -0.00000
28 Bend 2 3 4 118.94389 -0.00001
29 Bend 2 3 15 120.38235 0.00001
30 Bend 2 10 11 116.91508 0.00003
31 Bend 2 10 12 117.20953 -0.00002
32 Bend 3 2 10 117.36750 0.00004
33 Bend 3 4 5 121.12882 -0.00000
34 Bend 3 4 7 119.25814 0.00001
35 Bend 4 3 15 120.67231 -0.00000
36 Bend 4 5 6 119.69295 0.00000
37 Bend 4 5 16 119.22568 -0.00001
38 Bend 4 7 8 117.29830 0.00000
39 Bend 4 7 9 117.57314 0.00001
40 Bend 5 4 7 119.61258 -0.00000
41 Bend 5 6 17 119.25700 -0.00000
42 Bend 6 1 13 124.23027 -0.00002
43 Bend 6 5 16 121.07953 0.00000
44 Bend 8 7 9 125.12850 -0.00001
45 Bend 11 10 12 125.85274 -0.00001
46 Bend 13 14 18 105.23913 0.00001
47 Bend 13 14 19 111.07031 0.00001
48 Bend 13 14 20 110.93649 -0.00001
49 Bend 18 14 19 109.74749 0.00001
50 Bend 18 14 20 109.64291 -0.00000
51 Bend 19 14 20 110.09316 -0.00000
52 Torsion 1 2 3 4 2.37793 -0.00001
53 Torsion 1 2 3 15 -178.05873 0.00000
54 Torsion 1 2 10 11 140.17659 0.00000
55 Torsion 1 2 10 12 -41.45216 0.00000
56 Torsion 1 6 5 4 1.15846 -0.00000
57 Torsion 1 6 5 16 -179.34070 -0.00000
58 Torsion 1 13 14 18 -179.53882 0.00004
59 Torsion 1 13 14 19 61.76015 0.00002
60 Torsion 1 13 14 20 -61.03185 0.00003
61 Torsion 2 1 6 5 -0.18297 0.00001
62 Torsion 2 1 6 17 179.65678 0.00001
63 Torsion 2 1 13 14 -178.96827 0.00001
64 Torsion 2 3 4 5 -1.36346 0.00001
65 Torsion 2 3 4 7 178.88734 0.00001
66 Torsion 3 2 1 6 -1.61307 -0.00000
67 Torsion 3 2 1 13 176.46587 0.00001
68 Torsion 3 2 10 11 -40.47569 -0.00001
69 Torsion 3 2 10 12 137.89556 -0.00001
70 Torsion 3 4 5 6 -0.38547 -0.00001
71 Torsion 3 4 5 16 -179.89561 -0.00001
72 Torsion 3 4 7 8 -178.69221 -0.00001
73 Torsion 3 4 7 9 1.39491 -0.00002
74 Torsion 4 3 2 10 -176.96616 0.00000
75 Torsion 4 5 6 17 -178.68227 -0.00000
76 Torsion 5 4 3 15 179.07451 -0.00000
77 Torsion 5 4 7 8 1.55474 -0.00001
78 Torsion 5 4 7 9 -178.35815 -0.00002
79 Torsion 5 6 1 13 -178.13107 -0.00001
80 Torsion 6 1 2 10 177.70698 -0.00001
81 Torsion 6 1 13 14 -1.02454 0.00002
82 Torsion 6 5 4 7 179.36285 -0.00000
83 Torsion 7 4 3 15 -0.67469 -0.00000
84 Torsion 7 4 5 16 -0.14729 -0.00001
85 Torsion 10 2 1 13 -4.21407 -0.00000
86 Torsion 10 2 3 15 2.59718 0.00002
87 Torsion 13 1 6 17 1.70868 -0.00001
88 Torsion 16 5 6 17 0.81857 0.00000
----------------------
Optimization converged
----------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 30 -143.03385420 -3.1D-07 0.00004 0.00001 0.00042 0.00136 5415.9
ok ok ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.40681 -0.00001
2 Stretch 1 6 1.39593 -0.00001
3 Stretch 1 13 1.33361 0.00001
4 Stretch 2 3 1.37290 0.00002
5 Stretch 2 10 1.47035 -0.00000
6 Stretch 3 4 1.37911 0.00001
7 Stretch 3 15 1.07135 0.00000
8 Stretch 4 5 1.38175 0.00000
9 Stretch 4 7 1.46528 0.00002
10 Stretch 5 6 1.37676 -0.00000
11 Stretch 5 16 1.07142 -0.00002
12 Stretch 6 17 1.07066 -0.00001
13 Stretch 7 8 1.22973 -0.00001
14 Stretch 7 9 1.22865 -0.00000
15 Stretch 10 11 1.22752 -0.00001
16 Stretch 10 12 1.22473 -0.00001
17 Stretch 13 14 1.42701 0.00001
18 Stretch 14 18 1.07675 -0.00002
19 Stretch 14 19 1.08334 -0.00001
20 Stretch 14 20 1.08298 -0.00002
21 Bend 1 2 3 121.57542 -0.00001
22 Bend 1 2 10 121.05376 -0.00003
23 Bend 1 6 5 120.86342 0.00000
24 Bend 1 6 17 119.87939 -0.00000
25 Bend 1 13 14 118.72431 -0.00003
26 Bend 2 1 6 117.75450 0.00002
27 Bend 2 1 13 117.98478 -0.00000
28 Bend 2 3 4 118.94389 -0.00001
29 Bend 2 3 15 120.38235 0.00001
30 Bend 2 10 11 116.91508 0.00003
31 Bend 2 10 12 117.20953 -0.00002
32 Bend 3 2 10 117.36750 0.00004
33 Bend 3 4 5 121.12882 -0.00000
34 Bend 3 4 7 119.25814 0.00001
35 Bend 4 3 15 120.67231 -0.00000
36 Bend 4 5 6 119.69295 0.00000
37 Bend 4 5 16 119.22568 -0.00001
38 Bend 4 7 8 117.29830 0.00000
39 Bend 4 7 9 117.57314 0.00001
40 Bend 5 4 7 119.61258 -0.00000
41 Bend 5 6 17 119.25700 -0.00000
42 Bend 6 1 13 124.23027 -0.00002
43 Bend 6 5 16 121.07953 0.00000
44 Bend 8 7 9 125.12850 -0.00001
45 Bend 11 10 12 125.85274 -0.00001
46 Bend 13 14 18 105.23913 0.00001
47 Bend 13 14 19 111.07031 0.00001
48 Bend 13 14 20 110.93649 -0.00001
49 Bend 18 14 19 109.74749 0.00001
50 Bend 18 14 20 109.64291 -0.00000
51 Bend 19 14 20 110.09316 -0.00000
52 Torsion 1 2 3 4 2.37793 -0.00001
53 Torsion 1 2 3 15 -178.05873 0.00000
54 Torsion 1 2 10 11 140.17659 0.00000
55 Torsion 1 2 10 12 -41.45216 0.00000
56 Torsion 1 6 5 4 1.15846 -0.00000
57 Torsion 1 6 5 16 -179.34070 -0.00000
58 Torsion 1 13 14 18 -179.53882 0.00004
59 Torsion 1 13 14 19 61.76015 0.00002
60 Torsion 1 13 14 20 -61.03185 0.00003
61 Torsion 2 1 6 5 -0.18297 0.00001
62 Torsion 2 1 6 17 179.65678 0.00001
63 Torsion 2 1 13 14 -178.96827 0.00001
64 Torsion 2 3 4 5 -1.36346 0.00001
65 Torsion 2 3 4 7 178.88734 0.00001
66 Torsion 3 2 1 6 -1.61307 -0.00000
67 Torsion 3 2 1 13 176.46587 0.00001
68 Torsion 3 2 10 11 -40.47569 -0.00001
69 Torsion 3 2 10 12 137.89556 -0.00001
70 Torsion 3 4 5 6 -0.38547 -0.00001
71 Torsion 3 4 5 16 -179.89561 -0.00001
72 Torsion 3 4 7 8 -178.69221 -0.00001
73 Torsion 3 4 7 9 1.39491 -0.00002
74 Torsion 4 3 2 10 -176.96616 0.00000
75 Torsion 4 5 6 17 -178.68227 -0.00000
76 Torsion 5 4 3 15 179.07451 -0.00000
77 Torsion 5 4 7 8 1.55474 -0.00001
78 Torsion 5 4 7 9 -178.35815 -0.00002
79 Torsion 5 6 1 13 -178.13107 -0.00001
80 Torsion 6 1 2 10 177.70698 -0.00001
81 Torsion 6 1 13 14 -1.02454 0.00002
82 Torsion 6 5 4 7 179.36285 -0.00000
83 Torsion 7 4 3 15 -0.67469 -0.00000
84 Torsion 7 4 5 16 -0.14729 -0.00001
85 Torsion 10 2 1 13 -4.21407 -0.00000
86 Torsion 10 2 3 15 2.59718 0.00002
87 Torsion 13 1 6 17 1.70868 -0.00001
88 Torsion 16 5 6 17 0.81857 0.00000
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.28707035 -1.34125982 0.13640635
2 C 6.0000 -0.86590737 -0.06162423 0.05520735
3 C 6.0000 -0.09645138 1.06931057 -0.06212785
4 C 6.0000 1.27355936 0.93822568 -0.15070115
5 C 6.0000 1.87742178 -0.30333720 -0.09506167
6 C 6.0000 1.10378976 -1.43167761 0.05921369
7 N 7.0000 2.09966017 2.13908422 -0.30084927
8 O 8.0000 3.31476898 1.97880781 -0.40115742
9 O 8.0000 1.52631682 3.22566750 -0.31510686
10 N 7.0000 -2.32562096 0.11338665 0.07820980
11 O 8.0000 -2.76122683 1.06399963 0.72116971
12 O 8.0000 -2.99525329 -0.68188815 -0.56916470
13 O 8.0000 -1.09753757 -2.38412633 0.32106569
14 C 6.0000 -0.52523614 -3.68696647 0.42806396
15 H 1.0000 -0.55593655 2.03669012 -0.09130700
16 H 1.0000 2.94448245 -0.36967709 -0.16519525
17 H 1.0000 1.58045522 -2.38826559 0.12280799
18 H 1.0000 -1.36063463 -4.35290262 0.56234620
19 H 1.0000 0.13640749 -3.75267692 1.28335805
20 H 1.0000 0.00872140 -3.95056987 -0.47650317
Atomic Mass
-----------
C 12.000000
N 14.003070
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 888.2146660836
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0964729255 -0.5563291527 -0.0803400838
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 1.40681 -0.00419
2 Stretch 1 6 1.39593 -0.00596
3 Stretch 1 13 1.33361 -0.00235
4 Stretch 2 3 1.37290 -0.00679
5 Stretch 2 10 1.47035 -0.00288
6 Stretch 3 4 1.37911 -0.00647
7 Stretch 3 15 1.07135 -0.00662
8 Stretch 4 5 1.38175 -0.00588
9 Stretch 4 7 1.46528 -0.00187
10 Stretch 5 6 1.37676 -0.00709
11 Stretch 5 16 1.07142 -0.00716
12 Stretch 6 17 1.07066 -0.00698
13 Stretch 7 8 1.22973 0.00385
14 Stretch 7 9 1.22865 0.00418
15 Stretch 10 11 1.22752 0.00286
16 Stretch 10 12 1.22473 0.00416
17 Stretch 13 14 1.42701 -0.00261
18 Stretch 14 18 1.07675 -0.00771
19 Stretch 14 19 1.08334 -0.00708
20 Stretch 14 20 1.08298 -0.00721
21 Bend 1 2 3 121.57542 -0.16137
22 Bend 1 2 10 121.05376 -0.06814
23 Bend 1 6 5 120.86342 -0.02672
24 Bend 1 6 17 119.87939 -0.07599
25 Bend 1 13 14 118.72431 -0.71128
26 Bend 2 1 6 117.75450 0.05065
27 Bend 2 1 13 117.98478 -0.08387
28 Bend 2 3 4 118.94389 0.12551
29 Bend 2 3 15 120.38235 -0.01077
30 Bend 2 10 11 116.91508 0.19090
31 Bend 2 10 12 117.20953 -0.48667
32 Bend 3 2 10 117.36750 0.22630
33 Bend 3 4 5 121.12882 -0.03798
34 Bend 3 4 7 119.25814 0.03097
35 Bend 4 3 15 120.67231 -0.11518
36 Bend 4 5 6 119.69295 0.03875
37 Bend 4 5 16 119.22568 -0.20224
38 Bend 4 7 8 117.29830 -0.14250
39 Bend 4 7 9 117.57314 -0.06751
40 Bend 5 4 7 119.61258 0.00679
41 Bend 5 6 17 119.25700 0.10270
42 Bend 6 1 13 124.23027 0.03788
43 Bend 6 5 16 121.07953 0.16288
44 Bend 8 7 9 125.12850 0.20995
45 Bend 11 10 12 125.85274 0.29704
46 Bend 13 14 18 105.23913 0.01879
47 Bend 13 14 19 111.07031 0.04797
48 Bend 13 14 20 110.93649 0.02399
49 Bend 18 14 19 109.74749 0.00731
50 Bend 18 14 20 109.64291 0.02194
51 Bend 19 14 20 110.09316 -0.11299
52 Torsion 1 2 3 4 2.37793 0.30552
53 Torsion 1 2 3 15 -178.05873 0.23359
54 Torsion 1 2 10 11 140.17659 -0.26471
55 Torsion 1 2 10 12 -41.45216 -0.21408
56 Torsion 1 6 5 4 1.15846 0.28714
57 Torsion 1 6 5 16 -179.34070 0.19617
58 Torsion 1 13 14 18 -179.53882 0.52575
59 Torsion 1 13 14 19 61.76015 0.48101
60 Torsion 1 13 14 20 -61.03185 0.57519
61 Torsion 2 1 6 5 -0.18297 0.00100
62 Torsion 2 1 6 17 179.65678 -0.00150
63 Torsion 2 1 13 14 -178.96827 -0.54173
64 Torsion 2 3 4 5 -1.36346 -0.01031
65 Torsion 2 3 4 7 178.88734 0.05590
66 Torsion 3 2 1 6 -1.61307 -0.29986
67 Torsion 3 2 1 13 176.46587 -0.15734
68 Torsion 3 2 10 11 -40.47569 -0.80291
69 Torsion 3 2 10 12 137.89556 -0.75228
70 Torsion 3 4 5 6 -0.38547 -0.28795
71 Torsion 3 4 5 16 -179.89561 -0.20015
72 Torsion 3 4 7 8 -178.69221 2.02682
73 Torsion 3 4 7 9 1.39491 2.11414
74 Torsion 4 3 2 10 -176.96616 0.84660
75 Torsion 4 5 6 17 -178.68227 0.28989
76 Torsion 5 4 3 15 179.07451 0.06144
77 Torsion 5 4 7 8 1.55474 2.09209
78 Torsion 5 4 7 9 -178.35815 2.17942
79 Torsion 5 6 1 13 -178.13107 -0.14854
80 Torsion 6 1 2 10 177.70698 -0.86044
81 Torsion 6 1 13 14 -1.02454 -0.38913
82 Torsion 6 5 4 7 179.36285 -0.35435
83 Torsion 7 4 3 15 -0.67469 0.12765
84 Torsion 7 4 5 16 -0.14729 -0.26655
85 Torsion 10 2 1 13 -4.21407 -0.71791
86 Torsion 10 2 3 15 2.59718 0.77467
87 Torsion 13 1 6 17 1.70868 -0.15103
88 Torsion 16 5 6 17 0.81857 0.19892
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.65848 | 1.40681
3 C | 2 C | 2.59440 | 1.37290
4 C | 3 C | 2.60615 | 1.37911
5 C | 4 C | 2.61112 | 1.38175
6 C | 1 C | 2.63793 | 1.39593
6 C | 5 C | 2.60169 | 1.37676
7 N | 4 C | 2.76898 | 1.46528
8 O | 7 N | 2.32386 | 1.22973
9 O | 7 N | 2.32182 | 1.22865
10 N | 2 C | 2.77855 | 1.47035
11 O | 10 N | 2.31968 | 1.22752
12 O | 10 N | 2.31440 | 1.22473
13 O | 1 C | 2.52017 | 1.33361
14 C | 13 O | 2.69667 | 1.42701
15 H | 3 C | 2.02457 | 1.07135
16 H | 5 C | 2.02469 | 1.07142
17 H | 6 C | 2.02326 | 1.07066
18 H | 14 C | 2.03476 | 1.07675
19 H | 14 C | 2.04721 | 1.08334
20 H | 14 C | 2.04653 | 1.08298
------------------------------------------------------------------------------
number of included internuclear distances: 20
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 C | 6 C | 117.75
2 C | 1 C | 13 O | 117.98
6 C | 1 C | 13 O | 124.23
1 C | 2 C | 3 C | 121.58
1 C | 2 C | 10 N | 121.05
3 C | 2 C | 10 N | 117.37
2 C | 3 C | 4 C | 118.94
2 C | 3 C | 15 H | 120.38
4 C | 3 C | 15 H | 120.67
3 C | 4 C | 5 C | 121.13
3 C | 4 C | 7 N | 119.26
5 C | 4 C | 7 N | 119.61
4 C | 5 C | 6 C | 119.69
4 C | 5 C | 16 H | 119.23
6 C | 5 C | 16 H | 121.08
1 C | 6 C | 5 C | 120.86
1 C | 6 C | 17 H | 119.88
5 C | 6 C | 17 H | 119.26
4 C | 7 N | 8 O | 117.30
4 C | 7 N | 9 O | 117.57
8 O | 7 N | 9 O | 125.13
2 C | 10 N | 11 O | 116.92
2 C | 10 N | 12 O | 117.21
11 O | 10 N | 12 O | 125.85
1 C | 13 O | 14 C | 118.72
13 O | 14 C | 18 H | 105.24
13 O | 14 C | 19 H | 111.07
13 O | 14 C | 20 H | 110.94
18 H | 14 C | 19 H | 109.75
18 H | 14 C | 20 H | 109.64
19 H | 14 C | 20 H | 110.09
------------------------------------------------------------------------------
number of included internuclear angles: 31
==============================================================================
Task times cpu: 4951.0s wall: 5415.3s
NWChem Input Module
-------------------
NWChem Nuclear Hessian and Frequency Analysis
---------------------------------------------
NWChem Finite-difference Hessian
--------------------------------
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Mon Nov 5 10:05:24 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C7H6N2O5-90424.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: 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
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 7 N : 2 O : 5 H : 6
number of electrons: spin up= 37 ( 37 per task) down= 37 ( 37 per task) (Fourier space)
number of orbitals : spin up= 37 ( 37 per task) down= 37 ( 37 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -11.991 -26.734 2.940 >
a2=< -24.285 10.932 0.359 >
a3=< 0.937 1.506 17.518 >
reciprocal: b1=< -0.087 -0.194 0.021 >
b2=< -0.215 0.097 0.003 >
b3=< 0.019 0.031 0.355 >
lattice: a= 29.448 b= 26.635 c= 17.608
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 13810.4
density cutoff=100.000 fft=140x126x 80( 329851 waves 10307 per task)
wavefnc cutoff= 50.000 fft=140x126x 80( 116575 waves 3642 per task)
technical parameters:
time step= 5.80 fictitious 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 Nov 5 10:05:46 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1430338542E+03 -0.54367E-08 0.50127E-11
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Mon Nov 5 10:05:50 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 37.00000 down= 37.00000 (real space)
total energy : -0.1430338542E+03 ( -0.71517E+01/ion)
total orbital energy: -0.4040992270E+02 ( -0.10922E+01/electron)
hartree energy : 0.5752008989E+03 ( 0.15546E+02/electron)
exc-corr energy : -0.3684200301E+02 ( -0.99573E+00/electron)
ion-ion energy : 0.4615657888E+03 ( 0.23078E+02/ion)
kinetic (planewave) : 0.1006952699E+03 ( 0.27215E+01/electron)
V_local (planewave) : -0.1238461651E+04 ( -0.33472E+02/electron)
V_nl (planewave) : -0.5192157815E+01 ( -0.14033E+00/electron)
V_Coul (planewave) : 0.1150401798E+04 ( 0.31092E+02/electron)
V_xc. (planewave) : -0.4785318163E+02 ( -0.12933E+01/electron)
Virial Coefficient : -0.1401309046E+01
orbital energies:
-0.2495233E+00 ( -6.790eV)
-0.2572434E+00 ( -7.000eV)
-0.2601665E+00 ( -7.080eV)
-0.2738221E+00 ( -7.451eV)
-0.2799433E+00 ( -7.618eV)
-0.2892229E+00 ( -7.870eV)
-0.2949382E+00 ( -8.026eV)
-0.2977664E+00 ( -8.103eV)
-0.3389592E+00 ( -9.224eV)
-0.3392117E+00 ( -9.230eV)
-0.3790951E+00 ( -10.316eV)
-0.3933585E+00 ( -10.704eV)
-0.4159761E+00 ( -11.319eV)
-0.4198571E+00 ( -11.425eV)
-0.4438045E+00 ( -12.077eV)
-0.4607768E+00 ( -12.538eV)
-0.4661977E+00 ( -12.686eV)
-0.4705449E+00 ( -12.804eV)
-0.4866637E+00 ( -13.243eV)
-0.4939587E+00 ( -13.441eV)
-0.4987414E+00 ( -13.572eV)
-0.5112057E+00 ( -13.911eV)
-0.5135446E+00 ( -13.974eV)
-0.5350368E+00 ( -14.559eV)
-0.5480848E+00 ( -14.914eV)
-0.5937740E+00 ( -16.158eV)
-0.6393434E+00 ( -17.398eV)
-0.6687043E+00 ( -18.197eV)
-0.7059665E+00 ( -19.210eV)
-0.7495342E+00 ( -20.396eV)
-0.7770334E+00 ( -21.144eV)
-0.8479290E+00 ( -23.074eV)
-0.9818397E+00 ( -26.717eV)
-0.9881490E+00 ( -26.889eV)
-0.1038072E+01 ( -28.248eV)
-0.1145254E+01 ( -31.164eV)
-0.1151718E+01 ( -31.340eV)
Total PSPW energy : -0.1430338542E+03
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0226, -0.0064, 0.0007 )
spin down ( -0.0226, -0.0064, 0.0007 )
total ( -0.0226, -0.0064, 0.0007 )
ionic ( -0.0136, -0.0401, 0.0038 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.6623, -2.4962, 0.2269 ) au
|mu| = 2.5925 au, 6.5890 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C7H6N2O5-90424.movecs
== Timing ==
cputime in seconds
prologue : 0.210649E+02
main loop : 0.523928E+01
epilogue : 0.863507E+01
total : 0.349392E+02
cputime/step: 0.104786E+01 ( 5 evalulations, 1 linesearches)
Time spent doing total step percent
total time : 0.349719E+02 0.699437E+01 100.0 %
i/o time : 0.996099E+01 0.199220E+01 28.5 %
FFTs : 0.110960E+01 0.221920E+00 3.2 %
dot products : 0.232410E+00 0.464821E-01 0.7 %
geodesic : 0.227849E+00 0.455697E-01 0.7 %
ffm_dgemm : 0.362849E-01 0.725698E-02 0.1 %
fmf_dgemm : 0.215065E+00 0.430130E-01 0.6 %
mmm_dgemm : 0.109887E-02 0.219774E-03 0.0 %
m_diagonalize : 0.287700E-02 0.575399E-03 0.0 %
exchange correlation : 0.482428E+00 0.964857E-01 1.4 %
local pseudopotentials : 0.435078E+00 0.870156E-01 1.2 %
non-local pseudopotentials : 0.662698E+00 0.132540E+00 1.9 %
structure factors : 0.137669E-01 0.275339E-02 0.0 %
phase factors : 0.156163E-03 0.312326E-04 0.0 %
masking and packing : 0.453235E+00 0.906469E-01 1.3 %
queue fft : 0.198294E+01 0.396587E+00 5.7 %
queue fft (serial) : 0.972603E+00 0.194521E+00 2.8 %
queue fft (message passing): 0.974721E+00 0.194944E+00 2.8 %
non-local psp FFM : 0.201491E+00 0.402982E-01 0.6 %
non-local psp FMF : 0.443537E+00 0.887073E-01 1.3 %
non-local psp FFM A : 0.833887E-02 0.166777E-02 0.0 %
non-local psp FFM B : 0.167566E+00 0.335132E-01 0.5 %
>>> JOB COMPLETED AT Mon Nov 5 10:05:59 2018 <<<
Saving state for pspw with suffix hess
/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C7H6N2O5-90424.movecs
initial hessian
zero matrix
atom: 1 xyz: 1(+) wall time: 5452.0 date: Mon Nov 5 10:06:00 2018
Fixed ion positions: 2 3 4 5 6 7 8 9 10 11
Fixed ion positions: 12 13 14 15 16 17 18 19 20
Total PSPW energy : -0.1430338213E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1430338213E+03
== Timing ==
cputime in seconds
prologue : 0.210604E+02
main loop : 0.556088E+02
epilogue : 0.931341E+01
total : 0.859826E+02
cputime/step: 0.106940E+01 ( 52 evalulations, 23 linesearches)
>>> JOB COMPLETED AT Mon Nov 5 10:07:32 2018 <<<
atom: 1 xyz: 1(-) wall time: 5544.4 date: Mon Nov 5 10:07:32 2018
Fixed ion positions: 2 3 4 5 6 7 8 9 10 11
Fixed ion positions: 12 13 14 15 16 17 18 19 20
Total PSPW energy : -0.1430338215E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1430338215E+03
== Timing ==
cputime in seconds
prologue : 0.210695E+02
main loop : 0.543584E+02
epilogue : 0.900848E+01
total : 0.844363E+02
cputime/step: 0.102563E+01 ( 53 evalulations, 23 linesearches)
>>> JOB COMPLETED AT Mon Nov 5 10:09:03 2018 <<<
atom: 1 xyz: 2(+) wall time: 5635.1 date: Mon Nov 5 10:09:03 2018
Fixed ion positions: 2 3 4 5 6 7 8 9 10 11
Fixed ion positions: 12 13 14 15 16 17 18 19 20
Total PSPW energy : -0.1430338208E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1430338208E+03
== Timing ==
cputime in seconds
prologue : 0.210783E+02
main loop : 0.486847E+02
epilogue : 0.948571E+01
total : 0.792486E+02
cputime/step: 0.101426E+01 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Mon Nov 5 10:10:29 2018 <<<
atom: 1 xyz: 2(-) wall time: 5720.6 date: Mon Nov 5 10:10:29 2018
Fixed ion positions: 2 3 4 5 6 7 8 9 10 11
Fixed ion positions: 12 13 14 15 16 17 18 19 20
Total PSPW energy : -0.1430338213E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1430338213E+03
== Timing ==
cputime in seconds
prologue : 0.210717E+02
main loop : 0.491920E+02
epilogue : 0.863726E+01
total : 0.789009E+02
cputime/step: 0.102483E+01 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Mon Nov 5 10:11:55 2018 <<<
atom: 1 xyz: 3(+) wall time: 5807.3 date: Mon Nov 5 10:11:55 2018
Fixed ion positions: 2 3 4 5 6 7 8 9 10 11
Fixed ion positions: 12 13 14 15 16 17 18 19 20
Total PSPW energy : -0.1430338455E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1430338455E+03
== Timing ==
cputime in seconds
prologue : 0.210855E+02
main loop : 0.496501E+02
epilogue : 0.857720E+01
total : 0.793128E+02
cputime/step: 0.103438E+01 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Mon Nov 5 10:13:21 2018 <<<
atom: 1 xyz: 3(-) wall time: 5892.8 date: Mon Nov 5 10:13:21 2018
Fixed ion positions: 2 3 4 5 6 7 8 9 10 11
Fixed ion positions: 12 13 14 15 16 17 18 19 20
Total PSPW energy : -0.1430338456E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1430338456E+03
== Timing ==
cputime in seconds
prologue : 0.210998E+02
main loop : 0.486078E+02
epilogue : 0.876759E+01
total : 0.784752E+02
cputime/step: 0.101266E+01 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Mon Nov 5 10:14:46 2018 <<<
atom: 2 xyz: 1(+) wall time: 5977.6 date: Mon Nov 5 10:14:46 2018
Fixed ion positions: 3 4 5 6 7 8 9 10 11 12
Fixed ion positions: 13 14 15 16 17 18 19 20
Total PSPW energy : -0.1430338282E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1430338282E+03
== Timing ==
cputime in seconds
prologue : 0.211568E+02
main loop : 0.527018E+02
epilogue : 0.872707E+01
total : 0.825857E+02
cputime/step: 0.101350E+01 ( 52 evalulations, 23 linesearches)
>>> JOB COMPLETED AT Mon Nov 5 10:16:14 2018 <<<
atom: 2 xyz: 1(-) wall time: 6066.2 date: Mon Nov 5 10:16:14 2018
Fixed ion positions: 3 4 5 6 7 8 9 10 11 12
Fixed ion positions: 13 14 15 16 17 18 19 20
Total PSPW energy : -0.1430338276E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1430338276E+03
== Timing ==
cputime in seconds
prologue : 0.210484E+02
main loop : 0.539791E+02
epilogue : 0.893296E+01
total : 0.839605E+02
cputime/step: 0.103806E+01 ( 52 evalulations, 23 linesearches)
>>> JOB COMPLETED AT Mon Nov 5 10:17:45 2018 <<<
atom: 2 xyz: 2(+) wall time: 6156.6 date: Mon Nov 5 10:17:45 2018
Fixed ion positions: 3 4 5 6 7 8 9 10 11 12
Fixed ion positions: 13 14 15 16 17 18 19 20
Total PSPW energy : -0.1430338195E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1430338195E+03
== Timing ==
cputime in seconds
prologue : 0.213754E+02
main loop : 0.575589E+02
epilogue : 0.871999E+01
total : 0.876543E+02
cputime/step: 0.100981E+01 ( 57 evalulations, 25 linesearches)
>>> JOB COMPLETED AT Mon Nov 5 10:19:18 2018 <<<
atom: 2 xyz: 2(-) wall time: 6250.5 date: Mon Nov 5 10:19:19 2018
Fixed ion positions: 3 4 5 6 7 8 9 10 11 12
Fixed ion positions: 13 14 15 16 17 18 19 20
Total PSPW energy : -0.1430338197E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1430338197E+03
== Timing ==
cputime in seconds
prologue : 0.210657E+02
main loop : 0.575388E+02
epilogue : 0.870930E+01
total : 0.873138E+02
cputime/step: 0.100945E+01 ( 57 evalulations, 25 linesearches)
>>> JOB COMPLETED AT Mon Nov 5 10:20:52 2018 <<<
atom: 2 xyz: 3(+) wall time: 6344.5 date: Mon Nov 5 10:20:52 2018
Fixed ion positions: 3 4 5 6 7 8 9 10 11 12
Fixed ion positions: 13 14 15 16 17 18 19 20
Total PSPW energy : -0.1430338461E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1430338461E+03
== Timing ==
cputime in seconds
prologue : 0.210535E+02
main loop : 0.532275E+02
epilogue : 0.846548E+01
total : 0.827465E+02
cputime/step: 0.106455E+01 ( 50 evalulations, 22 linesearches)
>>> JOB COMPLETED AT Mon Nov 5 10:22:22 2018 <<<
atom: 2 xyz: 3(-) wall time: 6433.9 date: Mon Nov 5 10:22:22 2018
Fixed ion positions: 3 4 5 6 7 8 9 10 11 12
Fixed ion positions: 13 14 15 16 17 18 19 20
Total PSPW energy : -0.1430338473E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1430338473E+03
== Timing ==
cputime in seconds
prologue : 0.210641E+02
main loop : 0.506154E+02
epilogue : 0.882884E+01
total : 0.805083E+02
cputime/step: 0.101231E+01 ( 50 evalulations, 22 linesearches)
>>> JOB COMPLETED AT Mon Nov 5 10:23:49 2018 <<<
atom: 3 xyz: 1(+) wall time: 6521.2 date: Mon Nov 5 10:23:49 2018
Fixed ion positions: 4 5 6 7 8 9 10 11 12 13
Fixed ion positions: 14 15 16 17 18 19 20
Total PSPW energy : -0.1430338197E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1430338197E+03
== Timing ==
cputime in seconds
prologue : 0.210771E+02
main loop : 0.526676E+02
epilogue : 0.872970E+01
total : 0.824744E+02
cputime/step: 0.101284E+01 ( 52 evalulations, 23 linesearches)
>>> JOB COMPLETED AT Mon Nov 5 10:25:18 2018 <<<
atom: 3 xyz: 1(-) wall time: 6610.3 date: Mon Nov 5 10:25:18 2018
Fixed ion positions: 4 5 6 7 8 9 10 11 12 13
Fixed ion positions: 14 15 16 17 18 19 20
Total PSPW energy : -0.1430338201E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1430338201E+03
== Timing ==
cputime in seconds
prologue : 0.210500E+02
main loop : 0.526565E+02
epilogue : 0.859011E+01
total : 0.822966E+02
cputime/step: 0.101262E+01 ( 52 evalulations, 23 linesearches)
>>> JOB COMPLETED AT Mon Nov 5 10:26:47 2018 <<<
atom: 3 xyz: 2(+) wall time: 6699.1 date: Mon Nov 5 10:26:47 2018
Fixed ion positions: 4 5 6 7 8 9 10 11 12 13
Fixed ion positions: 14 15 16 17 18 19 20
Total PSPW energy : -0.1430338189E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1430338189E+03
== Timing ==
cputime in seconds
prologue : 0.210891E+02
main loop : 0.485745E+02
epilogue : 0.915604E+01
total : 0.788197E+02
cputime/step: 0.101197E+01 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Mon Nov 5 10:28:12 2018 <<<
atom: 3 xyz: 2(-) wall time: 6784.2 date: Mon Nov 5 10:28:12 2018
Fixed ion positions: 4 5 6 7 8 9 10 11 12 13
Fixed ion positions: 14 15 16 17 18 19 20
Total PSPW energy : -0.1430338183E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1430338183E+03
== Timing ==
cputime in seconds
prologue : 0.210924E+02
main loop : 0.500251E+02
epilogue : 0.921872E+01
total : 0.803362E+02
cputime/step: 0.104219E+01 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Mon Nov 5 10:29:39 2018 <<<
atom: 3 xyz: 3(+) wall time: 6870.7 date: Mon Nov 5 10:29:39 2018
Fixed ion positions: 4 5 6 7 8 9 10 11 12 13
Fixed ion positions: 14 15 16 17 18 19 20
Total PSPW energy : -0.1430338483E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1430338483E+03
== Timing ==
cputime in seconds
prologue : 0.210537E+02
main loop : 0.449818E+02
epilogue : 0.863197E+01
total : 0.746674E+02
cputime/step: 0.102231E+01 ( 44 evalulations, 20 linesearches)
>>> JOB COMPLETED AT Mon Nov 5 10:31:00 2018 <<<
atom: 3 xyz: 3(-) wall time: 6951.9 date: Mon Nov 5 10:31:00 2018
Fixed ion positions: 4 5 6 7 8 9 10 11 12 13
Fixed ion positions: 14 15 16 17 18 19 20
Total PSPW energy : -0.1430338457E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1430338457E+03
== Timing ==
cputime in seconds
prologue : 0.224690E+02
main loop : 0.448288E+02
epilogue : 0.854496E+01
total : 0.758427E+02
cputime/step: 0.101884E+01 ( 44 evalulations, 20 linesearches)
>>> JOB COMPLETED AT Mon Nov 5 10:32:24 2018 <<<
atom: 4 xyz: 1(+) wall time: 7035.6 date: Mon Nov 5 10:32:24 2018
Fixed ion positions: 5 6 7 8 9 10 11 12 13 14
Fixed ion positions: 15 16 17 18 19 20
Total PSPW energy : -0.1430338210E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1430338210E+03
== Timing ==
cputime in seconds
prologue : 0.212824E+02
main loop : 0.548717E+02
epilogue : 0.880464E+01
total : 0.849588E+02
cputime/step: 0.101614E+01 ( 54 evalulations, 24 linesearches)
>>> JOB COMPLETED AT Mon Nov 5 10:33:55 2018 <<<
atom: 4 xyz: 1(-) wall time: 7126.5 date: Mon Nov 5 10:33:55 2018
Fixed ion positions: 5 6 7 8 9 10 11 12 13 14
Fixed ion positions: 15 16 17 18 19 20
Total PSPW energy : -0.1430338207E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1430338207E+03
== Timing ==
cputime in seconds
prologue : 0.210623E+02
main loop : 0.558986E+02
epilogue : 0.869483E+01
total : 0.856557E+02
cputime/step: 0.101634E+01 ( 55 evalulations, 24 linesearches)
>>> JOB COMPLETED AT Mon Nov 5 10:35:26 2018 <<<
atom: 4 xyz: 2(+) wall time: 7218.2 date: Mon Nov 5 10:35:26 2018
Fixed ion positions: 5 6 7 8 9 10 11 12 13 14
Fixed ion positions: 15 16 17 18 19 20
Total PSPW energy : -0.1430338246E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1430338246E+03
== Timing ==
cputime in seconds
prologue : 0.210570E+02
main loop : 0.538628E+02
epilogue : 0.859081E+01
total : 0.835106E+02
cputime/step: 0.103582E+01 ( 52 evalulations, 23 linesearches)
>>> JOB COMPLETED AT Mon Nov 5 10:36:56 2018 <<<
atom: 4 xyz: 2(-) wall time: 7308.4 date: Mon Nov 5 10:36:56 2018
Fixed ion positions: 5 6 7 8 9 10 11 12 13 14
Fixed ion positions: 15 16 17 18 19 20
Total PSPW energy : -0.1430338245E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1430338245E+03
== Timing ==
cputime in seconds
prologue : 0.210510E+02
main loop : 0.537860E+02
epilogue : 0.873752E+01
total : 0.835745E+02
cputime/step: 0.101483E+01 ( 53 evalulations, 23 linesearches)
>>> JOB COMPLETED AT Mon Nov 5 10:38:27 2018 <<<
atom: 4 xyz: 3(+) wall time: 7398.7 date: Mon Nov 5 10:38:27 2018
Fixed ion positions: 5 6 7 8 9 10 11 12 13 14
Fixed ion positions: 15 16 17 18 19 20
Total PSPW energy : -0.1430338472E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1430338472E+03
== Timing ==
cputime in seconds
prologue : 0.210745E+02
main loop : 0.528589E+02
epilogue : 0.879541E+01
total : 0.827289E+02
cputime/step: 0.101652E+01 ( 52 evalulations, 23 linesearches)
>>> JOB COMPLETED AT Mon Nov 5 10:39:56 2018 <<<
atom: 4 xyz: 3(-) wall time: 7488.0 date: Mon Nov 5 10:39:56 2018
Fixed ion positions: 5 6 7 8 9 10 11 12 13 14
Fixed ion positions: 15 16 17 18 19 20
Total PSPW energy : -0.1430338471E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1430338471E+03
== Timing ==
cputime in seconds
prologue : 0.210664E+02
main loop : 0.522480E+02
epilogue : 0.918140E+01
total : 0.824958E+02
cputime/step: 0.104496E+01 ( 50 evalulations, 22 linesearches)
>>> JOB COMPLETED AT Mon Nov 5 10:41:25 2018 <<<
atom: 5 xyz: 1(+) wall time: 7576.9 date: Mon Nov 5 10:41:25 2018
Fixed ion positions: 6 7 8 9 10 11 12 13 14 15
Fixed ion positions: 16 17 18 19 20
Total PSPW energy : -0.1430338182E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1430338182E+03
== Timing ==
cputime in seconds
prologue : 0.210568E+02
main loop : 0.488391E+02
epilogue : 0.852489E+01
total : 0.784207E+02
cputime/step: 0.101748E+01 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Mon Nov 5 10:42:51 2018 <<<
atom: 5 xyz: 1(-) wall time: 7662.5 date: Mon Nov 5 10:42:51 2018
Fixed ion positions: 6 7 8 9 10 11 12 13 14 15
Fixed ion positions: 16 17 18 19 20
Total PSPW energy : -0.1430338186E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1430338186E+03
== Timing ==
cputime in seconds
prologue : 0.210555E+02
main loop : 0.491104E+02
epilogue : 0.962195E+01
total : 0.797878E+02
cputime/step: 0.102313E+01 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Mon Nov 5 10:44:17 2018 <<<
atom: 5 xyz: 2(+) wall time: 7749.0 date: Mon Nov 5 10:44:17 2018
Fixed ion positions: 6 7 8 9 10 11 12 13 14 15
Fixed ion positions: 16 17 18 19 20
Total PSPW energy : -0.1430338211E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1430338211E+03
== Timing ==
cputime in seconds
prologue : 0.210501E+02
main loop : 0.615128E+02
epilogue : 0.852682E+01
total : 0.910897E+02
cputime/step: 0.113913E+01 ( 54 evalulations, 24 linesearches)
>>> JOB COMPLETED AT Mon Nov 5 10:45:56 2018 <<<
atom: 5 xyz: 2(-) wall time: 7848.0 date: Mon Nov 5 10:45:56 2018
Fixed ion positions: 6 7 8 9 10 11 12 13 14 15
Fixed ion positions: 16 17 18 19 20
Total PSPW energy : -0.1430338207E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1430338207E+03
== Timing ==
cputime in seconds
prologue : 0.210671E+02
main loop : 0.549765E+02
epilogue : 0.920590E+01
total : 0.852495E+02
cputime/step: 0.101808E+01 ( 54 evalulations, 24 linesearches)
>>> JOB COMPLETED AT Mon Nov 5 10:47:28 2018 <<<
atom: 5 xyz: 3(+) wall time: 7942.9 date: Mon Nov 5 10:47:31 2018
Fixed ion positions: 6 7 8 9 10 11 12 13 14 15
Fixed ion positions: 16 17 18 19 20
Total PSPW energy : -0.1430338469E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1430338469E+03
== Timing ==
cputime in seconds
prologue : 0.210539E+02
main loop : 0.451129E+02
epilogue : 0.875896E+01
total : 0.749257E+02
cputime/step: 0.102529E+01 ( 44 evalulations, 20 linesearches)
>>> JOB COMPLETED AT Mon Nov 5 10:48:53 2018 <<<
atom: 5 xyz: 3(-) wall time: 8024.8 date: Mon Nov 5 10:48:53 2018
Fixed ion positions: 6 7 8 9 10 11 12 13 14 15
Fixed ion positions: 16 17 18 19 20
Total PSPW energy : -0.1430338465E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1430338465E+03
== Timing ==
cputime in seconds
prologue : 0.210575E+02
main loop : 0.452022E+02
epilogue : 0.847048E+01
total : 0.747302E+02
cputime/step: 0.102732E+01 ( 44 evalulations, 20 linesearches)
>>> JOB COMPLETED AT Mon Nov 5 10:50:14 2018 <<<
atom: 6 xyz: 1(+) wall time: 8106.2 date: Mon Nov 5 10:50:14 2018
Fixed ion positions: 7 8 9 10 11 12 13 14 15 16
Fixed ion positions: 17 18 19 20
Total PSPW energy : -0.1430338225E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1430338225E+03
== Timing ==
cputime in seconds
prologue : 0.210782E+02
main loop : 0.532599E+02
epilogue : 0.866722E+01
total : 0.830053E+02
cputime/step: 0.102423E+01 ( 52 evalulations, 23 linesearches)
>>> JOB COMPLETED AT Mon Nov 5 10:51:44 2018 <<<
atom: 6 xyz: 1(-) wall time: 8196.4 date: Mon Nov 5 10:51:44 2018
Fixed ion positions: 7 8 9 10 11 12 13 14 15 16
Fixed ion positions: 17 18 19 20
Total PSPW energy : -0.1430338215E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1430338215E+03
== Timing ==
cputime in seconds
prologue : 0.210920E+02
main loop : 0.529419E+02
epilogue : 0.858630E+01
total : 0.826202E+02
cputime/step: 0.101811E+01 ( 52 evalulations, 23 linesearches)
>>> JOB COMPLETED AT Mon Nov 5 10:53:14 2018 <<<
atom: 6 xyz: 2(+) wall time: 8285.7 date: Mon Nov 5 10:53:14 2018
Fixed ion positions: 7 8 9 10 11 12 13 14 15 16
Fixed ion positions: 17 18 19 20
Total PSPW energy : -0.1430338188E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1430338188E+03
== Timing ==
cputime in seconds
prologue : 0.210964E+02
main loop : 0.488812E+02
epilogue : 0.870781E+01
total : 0.786854E+02
cputime/step: 0.101836E+01 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Mon Nov 5 10:54:38 2018 <<<
atom: 6 xyz: 2(-) wall time: 8370.5 date: Mon Nov 5 10:54:38 2018
Fixed ion positions: 7 8 9 10 11 12 13 14 15 16
Fixed ion positions: 17 18 19 20
Total PSPW energy : -0.1430338182E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1430338182E+03
== Timing ==
cputime in seconds
prologue : 0.211988E+02
main loop : 0.503629E+02
epilogue : 0.928868E+01
total : 0.808504E+02
cputime/step: 0.104923E+01 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Mon Nov 5 10:56:05 2018 <<<
atom: 6 xyz: 3(+) wall time: 8458.0 date: Mon Nov 5 10:56:06 2018
Fixed ion positions: 7 8 9 10 11 12 13 14 15 16
Fixed ion positions: 17 18 19 20
Total PSPW energy : -0.1430338480E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1430338480E+03
== Timing ==
cputime in seconds
prologue : 0.210498E+02
main loop : 0.491002E+02
epilogue : 0.889880E+01
total : 0.790488E+02
cputime/step: 0.102292E+01 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Mon Nov 5 10:57:32 2018 <<<
atom: 6 xyz: 3(-) wall time: 8544.2 date: Mon Nov 5 10:57:32 2018
Fixed ion positions: 7 8 9 10 11 12 13 14 15 16
Fixed ion positions: 17 18 19 20
Total PSPW energy : -0.1430338472E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1430338472E+03
== Timing ==
cputime in seconds
prologue : 0.210687E+02
main loop : 0.488544E+02
epilogue : 0.911323E+01
total : 0.790363E+02
cputime/step: 0.101780E+01 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Mon Nov 5 10:58:57 2018 <<<
atom: 7 xyz: 1(+) wall time: 8629.3 date: Mon Nov 5 10:58:57 2018
Fixed ion positions: 8 9 10 11 12 13 14 15 16 17
Fixed ion positions: 18 19 20
Total PSPW energy : -0.1430338165E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1430338165E+03
== Timing ==
cputime in seconds
prologue : 0.210614E+02
main loop : 0.541569E+02
epilogue : 0.999247E+01
total : 0.852107E+02
cputime/step: 0.102183E+01 ( 53 evalulations, 23 linesearches)
>>> JOB COMPLETED AT Mon Nov 5 11:00:29 2018 <<<
atom: 7 xyz: 1(-) wall time: 8721.0 date: Mon Nov 5 11:00:29 2018
Fixed ion positions: 8 9 10 11 12 13 14 15 16 17
Fixed ion positions: 18 19 20
Total PSPW energy : -0.1430338171E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1430338171E+03
== Timing ==
cputime in seconds
prologue : 0.211092E+02
main loop : 0.544255E+02
epilogue : 0.964365E+01
total : 0.851784E+02
cputime/step: 0.102690E+01 ( 53 evalulations, 23 linesearches)
>>> JOB COMPLETED AT Mon Nov 5 11:02:02 2018 <<<
atom: 7 xyz: 2(+) wall time: 8814.1 date: Mon Nov 5 11:02:02 2018
Fixed ion positions: 8 9 10 11 12 13 14 15 16 17
Fixed ion positions: 18 19 20
Total PSPW energy : -0.1430338210E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1430338210E+03
== Timing ==
cputime in seconds
prologue : 0.210548E+02
main loop : 0.549002E+02
epilogue : 0.925016E+01
total : 0.852052E+02
cputime/step: 0.101667E+01 ( 54 evalulations, 23 linesearches)
>>> JOB COMPLETED AT Mon Nov 5 11:03:35 2018 <<<
atom: 7 xyz: 2(-) wall time: 8907.3 date: Mon Nov 5 11:03:35 2018
Fixed ion positions: 8 9 10 11 12 13 14 15 16 17
Fixed ion positions: 18 19 20
Total PSPW energy : -0.1430338207E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1430338207E+03
== Timing ==
cputime in seconds
prologue : 0.210615E+02
main loop : 0.557224E+02
epilogue : 0.897234E+01
total : 0.857562E+02
cputime/step: 0.105137E+01 ( 53 evalulations, 23 linesearches)
>>> JOB COMPLETED AT Mon Nov 5 11:05:07 2018 <<<
atom: 7 xyz: 3(+) wall time: 8999.3 date: Mon Nov 5 11:05:07 2018
Fixed ion positions: 8 9 10 11 12 13 14 15 16 17
Fixed ion positions: 18 19 20
Total PSPW energy : -0.1430338427E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1430338427E+03
== Timing ==
cputime in seconds
prologue : 0.210698E+02
main loop : 0.559031E+02
epilogue : 0.883646E+01
total : 0.858094E+02
cputime/step: 0.101642E+01 ( 55 evalulations, 23 linesearches)
>>> JOB COMPLETED AT Mon Nov 5 11:06:39 2018 <<<
atom: 7 xyz: 3(-) wall time: 9091.2 date: Mon Nov 5 11:06:39 2018
Fixed ion positions: 8 9 10 11 12 13 14 15 16 17
Fixed ion positions: 18 19 20
Total PSPW energy : -0.1430338423E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1430338423E+03
== Timing ==
cputime in seconds
prologue : 0.210708E+02
main loop : 0.540898E+02
epilogue : 0.860491E+01
total : 0.837656E+02
cputime/step: 0.102056E+01 ( 53 evalulations, 23 linesearches)
>>> JOB COMPLETED AT Mon Nov 5 11:08:10 2018 <<<
atom: 8 xyz: 1(+) wall time: 9182.2 date: Mon Nov 5 11:08:10 2018
Fixed ion positions: 9 10 11 12 13 14 15 16 17 18
Fixed ion positions: 19 20
Total PSPW energy : -0.1430338256E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1430338256E+03
== Timing ==
cputime in seconds
prologue : 0.210921E+02
main loop : 0.541650E+02
epilogue : 0.868174E+01
total : 0.839389E+02
cputime/step: 0.106206E+01 ( 51 evalulations, 22 linesearches)
>>> JOB COMPLETED AT Mon Nov 5 11:09:41 2018 <<<
atom: 8 xyz: 1(-) wall time: 9272.8 date: Mon Nov 5 11:09:41 2018
Fixed ion positions: 9 10 11 12 13 14 15 16 17 18
Fixed ion positions: 19 20
Total PSPW energy : -0.1430338247E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1430338247E+03
== Timing ==
cputime in seconds
prologue : 0.210569E+02
main loop : 0.519989E+02
epilogue : 0.863307E+01
total : 0.816889E+02
cputime/step: 0.101959E+01 ( 51 evalulations, 22 linesearches)
>>> JOB COMPLETED AT Mon Nov 5 11:11:09 2018 <<<
atom: 8 xyz: 2(+) wall time: 9361.4 date: Mon Nov 5 11:11:09 2018
Fixed ion positions: 9 10 11 12 13 14 15 16 17 18
Fixed ion positions: 19 20
Total PSPW energy : -0.1430338469E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1430338469E+03
== Timing ==
cputime in seconds
prologue : 0.210588E+02
main loop : 0.522347E+02
epilogue : 0.923158E+01
total : 0.825251E+02
cputime/step: 0.102421E+01 ( 51 evalulations, 22 linesearches)
>>> JOB COMPLETED AT Mon Nov 5 11:12:38 2018 <<<
atom: 8 xyz: 2(-) wall time: 9449.9 date: Mon Nov 5 11:12:38 2018
Fixed ion positions: 9 10 11 12 13 14 15 16 17 18
Fixed ion positions: 19 20
Total PSPW energy : -0.1430338463E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1430338463E+03
== Timing ==
cputime in seconds
prologue : 0.210999E+02
main loop : 0.522632E+02
epilogue : 0.907447E+01
total : 0.824376E+02
cputime/step: 0.102477E+01 ( 51 evalulations, 22 linesearches)
>>> JOB COMPLETED AT Mon Nov 5 11:14:06 2018 <<<
atom: 8 xyz: 3(+) wall time: 9538.4 date: Mon Nov 5 11:14:06 2018
Fixed ion positions: 9 10 11 12 13 14 15 16 17 18
Fixed ion positions: 19 20
Total PSPW energy : -0.1430338521E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1430338521E+03
== Timing ==
cputime in seconds
prologue : 0.210826E+02
main loop : 0.566240E+02
epilogue : 0.944614E+01
total : 0.871528E+02
cputime/step: 0.102953E+01 ( 55 evalulations, 24 linesearches)
>>> JOB COMPLETED AT Mon Nov 5 11:15:40 2018 <<<
atom: 8 xyz: 3(-) wall time: 9631.8 date: Mon Nov 5 11:15:40 2018
Fixed ion positions: 9 10 11 12 13 14 15 16 17 18
Fixed ion positions: 19 20
Total PSPW energy : -0.1430338518E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1430338518E+03
== Timing ==
cputime in seconds
prologue : 0.210701E+02
main loop : 0.560008E+02
epilogue : 0.894501E+01
total : 0.860159E+02
cputime/step: 0.101820E+01 ( 55 evalulations, 24 linesearches)
>>> JOB COMPLETED AT Mon Nov 5 11:17:13 2018 <<<
atom: 9 xyz: 1(+) wall time: 9724.8 date: Mon Nov 5 11:17:13 2018
Fixed ion positions: 10 11 12 13 14 15 16 17 18 19
Fixed ion positions: 20
Total PSPW energy : -0.1430338427E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1430338427E+03
== Timing ==
cputime in seconds
prologue : 0.210646E+02
main loop : 0.536565E+02
epilogue : 0.938368E+01
total : 0.841047E+02
cputime/step: 0.105209E+01 ( 51 evalulations, 22 linesearches)
>>> JOB COMPLETED AT Mon Nov 5 11:18:43 2018 <<<
atom: 9 xyz: 1(-) wall time: 9814.9 date: Mon Nov 5 11:18:43 2018
Fixed ion positions: 10 11 12 13 14 15 16 17 18 19
Fixed ion positions: 20
Total PSPW energy : -0.1430338427E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1430338427E+03
== Timing ==
cputime in seconds
prologue : 0.210762E+02
main loop : 0.520902E+02
epilogue : 0.852834E+01
total : 0.816947E+02
cputime/step: 0.102138E+01 ( 51 evalulations, 22 linesearches)
>>> JOB COMPLETED AT Mon Nov 5 11:20:11 2018 <<<
atom: 9 xyz: 2(+) wall time: 9902.7 date: Mon Nov 5 11:20:11 2018
Fixed ion positions: 10 11 12 13 14 15 16 17 18 19
Fixed ion positions: 20
Total PSPW energy : -0.1430338305E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1430338305E+03
== Timing ==
cputime in seconds
prologue : 0.210511E+02
main loop : 0.519600E+02
epilogue : 0.860579E+01
total : 0.816169E+02
cputime/step: 0.101882E+01 ( 51 evalulations, 22 linesearches)
>>> JOB COMPLETED AT Mon Nov 5 11:21:39 2018 <<<
atom: 9 xyz: 2(-) wall time: 9991.0 date: Mon Nov 5 11:21:39 2018
Fixed ion positions: 10 11 12 13 14 15 16 17 18 19
Fixed ion positions: 20
Total PSPW energy : -0.1430338298E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1430338298E+03
== Timing ==
cputime in seconds
prologue : 0.210509E+02
main loop : 0.519909E+02
epilogue : 0.880385E+01
total : 0.818457E+02
cputime/step: 0.101943E+01 ( 51 evalulations, 22 linesearches)
>>> JOB COMPLETED AT Mon Nov 5 11:23:08 2018 <<<
atom: 9 xyz: 3(+) wall time: 10079.7 date: Mon Nov 5 11:23:08 2018
Fixed ion positions: 10 11 12 13 14 15 16 17 18 19
Fixed ion positions: 20
Total PSPW energy : -0.1430338529E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1430338529E+03
== Timing ==
cputime in seconds
prologue : 0.210604E+02
main loop : 0.573010E+02
epilogue : 0.913171E+01
total : 0.874931E+02
cputime/step: 0.104184E+01 ( 55 evalulations, 24 linesearches)
>>> JOB COMPLETED AT Mon Nov 5 11:24:42 2018 <<<
atom: 9 xyz: 3(-) wall time: 10177.5 date: Mon Nov 5 11:24:46 2018
Fixed ion positions: 10 11 12 13 14 15 16 17 18 19
Fixed ion positions: 20
Total PSPW energy : -0.1430338513E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1430338513E+03
== Timing ==
cputime in seconds
prologue : 0.210808E+02
main loop : 0.560206E+02
epilogue : 0.918897E+01
total : 0.862904E+02
cputime/step: 0.101856E+01 ( 55 evalulations, 24 linesearches)
>>> JOB COMPLETED AT Mon Nov 5 11:26:20 2018 <<<
atom: 10 xyz: 1(+) wall time: 10272.5 date: Mon Nov 5 11:26:21 2018
Fixed ion positions: 11 12 13 14 15 16 17 18 19 20
Total PSPW energy : -0.1430338247E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1430338247E+03
== Timing ==
cputime in seconds
prologue : 0.210655E+02
main loop : 0.558301E+02
epilogue : 0.939631E+01
total : 0.862919E+02
cputime/step: 0.101509E+01 ( 55 evalulations, 23 linesearches)
>>> JOB COMPLETED AT Mon Nov 5 11:27:53 2018 <<<
atom: 10 xyz: 1(-) wall time: 10365.1 date: Mon Nov 5 11:27:53 2018
Fixed ion positions: 11 12 13 14 15 16 17 18 19 20
Total PSPW energy : -0.1430338249E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1430338249E+03
== Timing ==
cputime in seconds
prologue : 0.210709E+02
main loop : 0.549913E+02
epilogue : 0.864712E+01
total : 0.847094E+02
cputime/step: 0.101836E+01 ( 54 evalulations, 23 linesearches)
>>> JOB COMPLETED AT Mon Nov 5 11:29:24 2018 <<<
atom: 10 xyz: 2(+) wall time: 10455.9 date: Mon Nov 5 11:29:24 2018
Fixed ion positions: 11 12 13 14 15 16 17 18 19 20
Total PSPW energy : -0.1430338225E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1430338225E+03
== Timing ==
cputime in seconds
prologue : 0.210587E+02
main loop : 0.539504E+02
epilogue : 0.873231E+01
total : 0.837414E+02
cputime/step: 0.101793E+01 ( 53 evalulations, 23 linesearches)
>>> JOB COMPLETED AT Mon Nov 5 11:30:55 2018 <<<
atom: 10 xyz: 2(-) wall time: 10546.9 date: Mon Nov 5 11:30:55 2018
Fixed ion positions: 11 12 13 14 15 16 17 18 19 20
Total PSPW energy : -0.1430338222E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1430338222E+03
== Timing ==
cputime in seconds
prologue : 0.210598E+02
main loop : 0.539773E+02
epilogue : 0.881913E+01
total : 0.838562E+02
cputime/step: 0.101844E+01 ( 53 evalulations, 23 linesearches)
>>> JOB COMPLETED AT Mon Nov 5 11:32:25 2018 <<<
atom: 10 xyz: 3(+) wall time: 10637.3 date: Mon Nov 5 11:32:25 2018
Fixed ion positions: 11 12 13 14 15 16 17 18 19 20
Total PSPW energy : -0.1430338331E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1430338331E+03
== Timing ==
cputime in seconds
prologue : 0.211385E+02
main loop : 0.549794E+02
epilogue : 0.860741E+01
total : 0.847253E+02
cputime/step: 0.103735E+01 ( 53 evalulations, 23 linesearches)
>>> JOB COMPLETED AT Mon Nov 5 11:33:56 2018 <<<
atom: 10 xyz: 3(-) wall time: 10728.2 date: Mon Nov 5 11:33:56 2018
Fixed ion positions: 11 12 13 14 15 16 17 18 19 20
Total PSPW energy : -0.1430338329E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1430338329E+03
== Timing ==
cputime in seconds
prologue : 0.210497E+02
main loop : 0.541270E+02
epilogue : 0.867484E+01
total : 0.838516E+02
cputime/step: 0.102126E+01 ( 53 evalulations, 23 linesearches)
>>> JOB COMPLETED AT Mon Nov 5 11:35:27 2018 <<<
atom: 11 xyz: 1(+) wall time: 10818.9 date: Mon Nov 5 11:35:27 2018
Fixed ion positions: 12 13 14 15 16 17 18 19 20
Total PSPW energy : -0.1430338448E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1430338448E+03
== Timing ==
cputime in seconds
prologue : 0.212159E+02
main loop : 0.522011E+02
epilogue : 0.934306E+01
total : 0.827601E+02
cputime/step: 0.102355E+01 ( 51 evalulations, 22 linesearches)
>>> JOB COMPLETED AT Mon Nov 5 11:36:57 2018 <<<
atom: 11 xyz: 1(-) wall time: 10908.6 date: Mon Nov 5 11:36:57 2018
Fixed ion positions: 12 13 14 15 16 17 18 19 20
Total PSPW energy : -0.1430338446E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1430338446E+03
== Timing ==
cputime in seconds
prologue : 0.213454E+02
main loop : 0.519882E+02
epilogue : 0.101656E+02
total : 0.834992E+02
cputime/step: 0.101938E+01 ( 51 evalulations, 22 linesearches)
>>> JOB COMPLETED AT Mon Nov 5 11:38:28 2018 <<<
atom: 11 xyz: 2(+) wall time: 11000.9 date: Mon Nov 5 11:38:29 2018
Fixed ion positions: 12 13 14 15 16 17 18 19 20
Total PSPW energy : -0.1430338357E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1430338357E+03
== Timing ==
cputime in seconds
prologue : 0.210759E+02
main loop : 0.566689E+02
epilogue : 0.888102E+01
total : 0.866258E+02
cputime/step: 0.103034E+01 ( 55 evalulations, 24 linesearches)
>>> JOB COMPLETED AT Mon Nov 5 11:40:03 2018 <<<
atom: 11 xyz: 2(-) wall time: 11094.7 date: Mon Nov 5 11:40:03 2018
Fixed ion positions: 12 13 14 15 16 17 18 19 20
Total PSPW energy : -0.1430338351E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1430338351E+03
== Timing ==
cputime in seconds
prologue : 0.210620E+02
main loop : 0.541698E+02
epilogue : 0.917762E+01
total : 0.844095E+02
cputime/step: 0.102207E+01 ( 53 evalulations, 23 linesearches)
>>> JOB COMPLETED AT Mon Nov 5 11:41:33 2018 <<<
atom: 11 xyz: 3(+) wall time: 11185.4 date: Mon Nov 5 11:41:33 2018
Fixed ion positions: 12 13 14 15 16 17 18 19 20
Total PSPW energy : -0.1430338442E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1430338442E+03
== Timing ==
cputime in seconds
prologue : 0.218633E+02
main loop : 0.559758E+02
epilogue : 0.937197E+01
total : 0.872111E+02
cputime/step: 0.101774E+01 ( 55 evalulations, 24 linesearches)
>>> JOB COMPLETED AT Mon Nov 5 11:43:07 2018 <<<
atom: 11 xyz: 3(-) wall time: 11278.8 date: Mon Nov 5 11:43:07 2018
Fixed ion positions: 12 13 14 15 16 17 18 19 20
Total PSPW energy : -0.1430338443E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1430338443E+03
== Timing ==
cputime in seconds
prologue : 0.210732E+02
main loop : 0.563368E+02
epilogue : 0.878654E+01
total : 0.861965E+02
cputime/step: 0.102430E+01 ( 55 evalulations, 24 linesearches)
>>> JOB COMPLETED AT Mon Nov 5 11:44:40 2018 <<<
atom: 12 xyz: 1(+) wall time: 11371.9 date: Mon Nov 5 11:44:40 2018
Fixed ion positions: 13 14 15 16 17 18 19 20
Total PSPW energy : -0.1430338414E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1430338414E+03
== Timing ==
cputime in seconds
prologue : 0.210669E+02
main loop : 0.528265E+02
epilogue : 0.895010E+01
total : 0.828435E+02
cputime/step: 0.103581E+01 ( 51 evalulations, 22 linesearches)
>>> JOB COMPLETED AT Mon Nov 5 11:46:10 2018 <<<
atom: 12 xyz: 1(-) wall time: 11462.0 date: Mon Nov 5 11:46:10 2018
Fixed ion positions: 13 14 15 16 17 18 19 20
Total PSPW energy : -0.1430338415E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1430338415E+03
== Timing ==
cputime in seconds
prologue : 0.212092E+02
main loop : 0.520487E+02
epilogue : 0.952091E+01
total : 0.827787E+02
cputime/step: 0.102056E+01 ( 51 evalulations, 22 linesearches)
>>> JOB COMPLETED AT Mon Nov 5 11:47:40 2018 <<<
atom: 12 xyz: 2(+) wall time: 11551.5 date: Mon Nov 5 11:47:40 2018
Fixed ion positions: 13 14 15 16 17 18 19 20
Total PSPW energy : -0.1430338392E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1430338392E+03
== Timing ==
cputime in seconds
prologue : 0.210686E+02
main loop : 0.588838E+02
epilogue : 0.878342E+01
total : 0.887358E+02
cputime/step: 0.107062E+01 ( 55 evalulations, 24 linesearches)
>>> JOB COMPLETED AT Mon Nov 5 11:49:15 2018 <<<
atom: 12 xyz: 2(-) wall time: 11646.8 date: Mon Nov 5 11:49:15 2018
Fixed ion positions: 13 14 15 16 17 18 19 20
Total PSPW energy : -0.1430338394E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1430338394E+03
== Timing ==
cputime in seconds
prologue : 0.210843E+02
main loop : 0.540970E+02
epilogue : 0.863599E+01
total : 0.838173E+02
cputime/step: 0.102070E+01 ( 53 evalulations, 23 linesearches)
>>> JOB COMPLETED AT Mon Nov 5 11:50:45 2018 <<<
atom: 12 xyz: 3(+) wall time: 11737.0 date: Mon Nov 5 11:50:45 2018
Fixed ion positions: 13 14 15 16 17 18 19 20
Total PSPW energy : -0.1430338438E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1430338438E+03
== Timing ==
cputime in seconds
prologue : 0.217755E+02
main loop : 0.560365E+02
epilogue : 0.842672E+01
total : 0.862387E+02
cputime/step: 0.101885E+01 ( 55 evalulations, 24 linesearches)
>>> JOB COMPLETED AT Mon Nov 5 11:52:21 2018 <<<
atom: 12 xyz: 3(-) wall time: 11833.1 date: Mon Nov 5 11:52:21 2018
Fixed ion positions: 13 14 15 16 17 18 19 20
Total PSPW energy : -0.1430338444E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1430338444E+03
== Timing ==
cputime in seconds
prologue : 0.210781E+02
main loop : 0.565429E+02
epilogue : 0.875270E+01
total : 0.863737E+02
cputime/step: 0.102805E+01 ( 55 evalulations, 24 linesearches)
>>> JOB COMPLETED AT Mon Nov 5 11:53:54 2018 <<<
atom: 13 xyz: 1(+) wall time: 11925.8 date: Mon Nov 5 11:53:54 2018
Fixed ion positions: 14 15 16 17 18 19 20
Total PSPW energy : -0.1430338385E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1430338385E+03
== Timing ==
cputime in seconds
prologue : 0.210963E+02
main loop : 0.543179E+02
epilogue : 0.873358E+01
total : 0.841477E+02
cputime/step: 0.102487E+01 ( 53 evalulations, 23 linesearches)
>>> JOB COMPLETED AT Mon Nov 5 11:55:24 2018 <<<
atom: 13 xyz: 1(-) wall time: 12016.2 date: Mon Nov 5 11:55:24 2018
Fixed ion positions: 14 15 16 17 18 19 20
Total PSPW energy : -0.1430338380E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1430338380E+03
== Timing ==
cputime in seconds
prologue : 0.211335E+02
main loop : 0.553384E+02
epilogue : 0.853784E+01
total : 0.850097E+02
cputime/step: 0.104412E+01 ( 53 evalulations, 23 linesearches)
>>> JOB COMPLETED AT Mon Nov 5 11:56:55 2018 <<<
atom: 13 xyz: 2(+) wall time: 12107.3 date: Mon Nov 5 11:56:55 2018
Fixed ion positions: 14 15 16 17 18 19 20
Total PSPW energy : -0.1430338276E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1430338276E+03
== Timing ==
cputime in seconds
prologue : 0.210867E+02
main loop : 0.539262E+02
epilogue : 0.940222E+01
total : 0.844150E+02
cputime/step: 0.101747E+01 ( 53 evalulations, 23 linesearches)
>>> JOB COMPLETED AT Mon Nov 5 11:58:26 2018 <<<
atom: 13 xyz: 2(-) wall time: 12198.9 date: Mon Nov 5 11:58:27 2018
Fixed ion positions: 14 15 16 17 18 19 20
Total PSPW energy : -0.1430338276E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1430338276E+03
== Timing ==
cputime in seconds
prologue : 0.210596E+02
main loop : 0.539701E+02
epilogue : 0.930260E+01
total : 0.843323E+02
cputime/step: 0.101830E+01 ( 53 evalulations, 23 linesearches)
>>> JOB COMPLETED AT Mon Nov 5 12:00:00 2018 <<<
atom: 13 xyz: 3(+) wall time: 12291.6 date: Mon Nov 5 12:00:00 2018
Fixed ion positions: 14 15 16 17 18 19 20
Total PSPW energy : -0.1430338483E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1430338483E+03
== Timing ==
cputime in seconds
prologue : 0.210618E+02
main loop : 0.584935E+02
epilogue : 0.895789E+01
total : 0.885132E+02
cputime/step: 0.106352E+01 ( 55 evalulations, 24 linesearches)
>>> JOB COMPLETED AT Mon Nov 5 12:01:36 2018 <<<
atom: 13 xyz: 3(-) wall time: 12387.7 date: Mon Nov 5 12:01:36 2018
Fixed ion positions: 14 15 16 17 18 19 20
Total PSPW energy : -0.1430338496E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1430338496E+03
== Timing ==
cputime in seconds
prologue : 0.210650E+02
main loop : 0.559986E+02
epilogue : 0.889374E+01
total : 0.859574E+02
cputime/step: 0.101816E+01 ( 55 evalulations, 24 linesearches)
>>> JOB COMPLETED AT Mon Nov 5 12:03:08 2018 <<<
atom: 14 xyz: 1(+) wall time: 12479.9 date: Mon Nov 5 12:03:08 2018
Fixed ion positions: 15 16 17 18 19 20
Total PSPW energy : -0.1430338270E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1430338270E+03
== Timing ==
cputime in seconds
prologue : 0.210625E+02
main loop : 0.492450E+02
epilogue : 0.858722E+01
total : 0.788948E+02
cputime/step: 0.102594E+01 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Mon Nov 5 12:04:33 2018 <<<
atom: 14 xyz: 1(-) wall time: 12565.0 date: Mon Nov 5 12:04:33 2018
Fixed ion positions: 15 16 17 18 19 20
Total PSPW energy : -0.1430338261E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1430338261E+03
== Timing ==
cputime in seconds
prologue : 0.210854E+02
main loop : 0.494147E+02
epilogue : 0.929398E+01
total : 0.797941E+02
cputime/step: 0.102947E+01 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Mon Nov 5 12:05:59 2018 <<<
atom: 14 xyz: 2(+) wall time: 12651.8 date: Mon Nov 5 12:06:00 2018
Fixed ion positions: 15 16 17 18 19 20
Total PSPW energy : -0.1430338323E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1430338323E+03
== Timing ==
cputime in seconds
prologue : 0.210591E+02
main loop : 0.493819E+02
epilogue : 0.867871E+01
total : 0.791196E+02
cputime/step: 0.102879E+01 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Mon Nov 5 12:07:26 2018 <<<
atom: 14 xyz: 2(-) wall time: 12738.0 date: Mon Nov 5 12:07:26 2018
Fixed ion positions: 15 16 17 18 19 20
Total PSPW energy : -0.1430338318E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1430338318E+03
== Timing ==
cputime in seconds
prologue : 0.210650E+02
main loop : 0.495019E+02
epilogue : 0.950766E+01
total : 0.800745E+02
cputime/step: 0.103129E+01 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Mon Nov 5 12:08:53 2018 <<<
atom: 14 xyz: 3(+) wall time: 12824.8 date: Mon Nov 5 12:08:53 2018
Fixed ion positions: 15 16 17 18 19 20
Total PSPW energy : -0.1430338266E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1430338266E+03
== Timing ==
cputime in seconds
prologue : 0.210598E+02
main loop : 0.412511E+02
epilogue : 0.939359E+01
total : 0.717045E+02
cputime/step: 0.103128E+01 ( 40 evalulations, 18 linesearches)
>>> JOB COMPLETED AT Mon Nov 5 12:10:11 2018 <<<
atom: 14 xyz: 3(-) wall time: 12903.4 date: Mon Nov 5 12:10:11 2018
Fixed ion positions: 15 16 17 18 19 20
Total PSPW energy : -0.1430338270E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1430338270E+03
== Timing ==
cputime in seconds
prologue : 0.210581E+02
main loop : 0.412350E+02
epilogue : 0.904242E+01
total : 0.713356E+02
cputime/step: 0.103088E+01 ( 40 evalulations, 18 linesearches)
>>> JOB COMPLETED AT Mon Nov 5 12:11:30 2018 <<<
atom: 15 xyz: 1(+) wall time: 12981.8 date: Mon Nov 5 12:11:30 2018
Fixed ion positions: 16 17 18 19 20
Total PSPW energy : -0.1430338487E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1430338487E+03
== Timing ==
cputime in seconds
prologue : 0.210709E+02
main loop : 0.331769E+02
epilogue : 0.949423E+01
total : 0.637421E+02
cputime/step: 0.103678E+01 ( 32 evalulations, 14 linesearches)
>>> JOB COMPLETED AT Mon Nov 5 12:12:41 2018 <<<
atom: 15 xyz: 1(-) wall time: 13052.6 date: Mon Nov 5 12:12:41 2018
Fixed ion positions: 16 17 18 19 20
Total PSPW energy : -0.1430338488E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1430338488E+03
== Timing ==
cputime in seconds
prologue : 0.210548E+02
main loop : 0.332188E+02
epilogue : 0.959635E+01
total : 0.638700E+02
cputime/step: 0.103809E+01 ( 32 evalulations, 14 linesearches)
>>> JOB COMPLETED AT Mon Nov 5 12:13:53 2018 <<<
atom: 15 xyz: 2(+) wall time: 13125.4 date: Mon Nov 5 12:13:53 2018
Fixed ion positions: 16 17 18 19 20
Total PSPW energy : -0.1430338398E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1430338398E+03
== Timing ==
cputime in seconds
prologue : 0.210611E+02
main loop : 0.331691E+02
epilogue : 0.931044E+01
total : 0.635407E+02
cputime/step: 0.103653E+01 ( 32 evalulations, 14 linesearches)
>>> JOB COMPLETED AT Mon Nov 5 12:15:04 2018 <<<
atom: 15 xyz: 2(-) wall time: 13195.9 date: Mon Nov 5 12:15:04 2018
Fixed ion positions: 16 17 18 19 20
Total PSPW energy : -0.1430338395E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1430338395E+03
== Timing ==
cputime in seconds
prologue : 0.211110E+02
main loop : 0.331639E+02
epilogue : 0.999665E+01
total : 0.642715E+02
cputime/step: 0.103637E+01 ( 32 evalulations, 14 linesearches)
>>> JOB COMPLETED AT Mon Nov 5 12:16:15 2018 <<<
atom: 15 xyz: 3(+) wall time: 13267.1 date: Mon Nov 5 12:16:15 2018
Fixed ion positions: 16 17 18 19 20
Total PSPW energy : -0.1430338526E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1430338526E+03
== Timing ==
cputime in seconds
prologue : 0.210701E+02
main loop : 0.352360E+02
epilogue : 0.907843E+01
total : 0.653846E+02
cputime/step: 0.103635E+01 ( 34 evalulations, 15 linesearches)
>>> JOB COMPLETED AT Mon Nov 5 12:17:28 2018 <<<
atom: 15 xyz: 3(-) wall time: 13340.1 date: Mon Nov 5 12:17:28 2018
Fixed ion positions: 16 17 18 19 20
Total PSPW energy : -0.1430338526E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1430338526E+03
== Timing ==
cputime in seconds
prologue : 0.211365E+02
main loop : 0.351934E+02
epilogue : 0.967865E+01
total : 0.660086E+02
cputime/step: 0.103510E+01 ( 34 evalulations, 15 linesearches)
>>> JOB COMPLETED AT Mon Nov 5 12:18:41 2018 <<<
atom: 16 xyz: 1(+) wall time: 13413.5 date: Mon Nov 5 12:18:41 2018
Fixed ion positions: 17 18 19 20
Total PSPW energy : -0.1430338377E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1430338377E+03
== Timing ==
cputime in seconds
prologue : 0.210780E+02
main loop : 0.351568E+02
epilogue : 0.883767E+01
total : 0.650725E+02
cputime/step: 0.103402E+01 ( 34 evalulations, 15 linesearches)
>>> JOB COMPLETED AT Mon Nov 5 12:19:54 2018 <<<
atom: 16 xyz: 1(-) wall time: 13486.0 date: Mon Nov 5 12:19:54 2018
Fixed ion positions: 17 18 19 20
Total PSPW energy : -0.1430338366E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1430338366E+03
== Timing ==
cputime in seconds
prologue : 0.210828E+02
main loop : 0.352014E+02
epilogue : 0.920059E+01
total : 0.654848E+02
cputime/step: 0.103534E+01 ( 34 evalulations, 15 linesearches)
>>> JOB COMPLETED AT Mon Nov 5 12:21:07 2018 <<<
atom: 16 xyz: 2(+) wall time: 13558.8 date: Mon Nov 5 12:21:07 2018
Fixed ion positions: 17 18 19 20
Total PSPW energy : -0.1430338514E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1430338514E+03
== Timing ==
cputime in seconds
prologue : 0.210819E+02
main loop : 0.313388E+02
epilogue : 0.782977E+01
total : 0.602505E+02
cputime/step: 0.104463E+01 ( 30 evalulations, 13 linesearches)
>>> JOB COMPLETED AT Mon Nov 5 12:22:14 2018 <<<
atom: 16 xyz: 2(-) wall time: 13627.3 date: Mon Nov 5 12:22:15 2018
Fixed ion positions: 17 18 19 20
Total PSPW energy : -0.1430338511E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1430338511E+03
== Timing ==
cputime in seconds
prologue : 0.210518E+02
main loop : 0.312035E+02
epilogue : 0.977887E+01
total : 0.620341E+02
cputime/step: 0.104012E+01 ( 30 evalulations, 13 linesearches)
>>> JOB COMPLETED AT Mon Nov 5 12:23:26 2018 <<<
atom: 16 xyz: 3(+) wall time: 13697.6 date: Mon Nov 5 12:23:26 2018
Fixed ion positions: 17 18 19 20
Total PSPW energy : -0.1430338528E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1430338528E+03
== Timing ==
cputime in seconds
prologue : 0.210512E+02
main loop : 0.358997E+02
epilogue : 0.101031E+02
total : 0.670540E+02
cputime/step: 0.105587E+01 ( 34 evalulations, 15 linesearches)
>>> JOB COMPLETED AT Mon Nov 5 12:24:40 2018 <<<
atom: 16 xyz: 3(-) wall time: 13772.5 date: Mon Nov 5 12:24:40 2018
Fixed ion positions: 17 18 19 20
Total PSPW energy : -0.1430338522E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1430338522E+03
== Timing ==
cputime in seconds
prologue : 0.210830E+02
main loop : 0.352117E+02
epilogue : 0.943470E+01
total : 0.657294E+02
cputime/step: 0.103564E+01 ( 34 evalulations, 15 linesearches)
>>> JOB COMPLETED AT Mon Nov 5 12:25:53 2018 <<<
atom: 17 xyz: 1(+) wall time: 13845.2 date: Mon Nov 5 12:25:53 2018
Fixed ion positions: 18 19 20
Total PSPW energy : -0.1430338486E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1430338486E+03
== Timing ==
cputime in seconds
prologue : 0.210646E+02
main loop : 0.339163E+02
epilogue : 0.909848E+01
total : 0.640794E+02
cputime/step: 0.105989E+01 ( 32 evalulations, 14 linesearches)
>>> JOB COMPLETED AT Mon Nov 5 12:27:05 2018 <<<
atom: 17 xyz: 1(-) wall time: 13916.9 date: Mon Nov 5 12:27:05 2018
Fixed ion positions: 18 19 20
Total PSPW energy : -0.1430338481E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1430338481E+03
== Timing ==
cputime in seconds
prologue : 0.210590E+02
main loop : 0.333061E+02
epilogue : 0.917113E+01
total : 0.635362E+02
cputime/step: 0.104082E+01 ( 32 evalulations, 14 linesearches)
>>> JOB COMPLETED AT Mon Nov 5 12:28:15 2018 <<<
atom: 17 xyz: 2(+) wall time: 13987.4 date: Mon Nov 5 12:28:15 2018
Fixed ion positions: 18 19 20
Total PSPW energy : -0.1430338398E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1430338398E+03
== Timing ==
cputime in seconds
prologue : 0.210885E+02
main loop : 0.360748E+02
epilogue : 0.913320E+01
total : 0.662965E+02
cputime/step: 0.103071E+01 ( 35 evalulations, 15 linesearches)
>>> JOB COMPLETED AT Mon Nov 5 12:29:29 2018 <<<
atom: 17 xyz: 2(-) wall time: 14061.0 date: Mon Nov 5 12:29:29 2018
Fixed ion positions: 18 19 20
Total PSPW energy : -0.1430338399E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1430338399E+03
== Timing ==
cputime in seconds
prologue : 0.211013E+02
main loop : 0.352594E+02
epilogue : 0.878656E+01
total : 0.651472E+02
cputime/step: 0.103704E+01 ( 34 evalulations, 15 linesearches)
>>> JOB COMPLETED AT Mon Nov 5 12:30:41 2018 <<<
atom: 17 xyz: 3(+) wall time: 14132.5 date: Mon Nov 5 12:30:41 2018
Fixed ion positions: 18 19 20
Total PSPW energy : -0.1430338526E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1430338526E+03
== Timing ==
cputime in seconds
prologue : 0.210958E+02
main loop : 0.352503E+02
epilogue : 0.870635E+01
total : 0.650524E+02
cputime/step: 0.103677E+01 ( 34 evalulations, 15 linesearches)
>>> JOB COMPLETED AT Mon Nov 5 12:31:52 2018 <<<
atom: 17 xyz: 3(-) wall time: 14203.7 date: Mon Nov 5 12:31:52 2018
Fixed ion positions: 18 19 20
Total PSPW energy : -0.1430338528E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1430338528E+03
== Timing ==
cputime in seconds
prologue : 0.210613E+02
main loop : 0.352000E+02
epilogue : 0.958346E+01
total : 0.658448E+02
cputime/step: 0.103529E+01 ( 34 evalulations, 15 linesearches)
>>> JOB COMPLETED AT Mon Nov 5 12:33:04 2018 <<<
atom: 18 xyz: 1(+) wall time: 14275.7 date: Mon Nov 5 12:33:04 2018
Fixed ion positions: 19 20
Total PSPW energy : -0.1430338431E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1430338431E+03
== Timing ==
cputime in seconds
prologue : 0.222530E+02
main loop : 0.361331E+02
epilogue : 0.997130E+01
total : 0.683573E+02
cputime/step: 0.103237E+01 ( 35 evalulations, 15 linesearches)
>>> JOB COMPLETED AT Mon Nov 5 12:34:18 2018 <<<
atom: 18 xyz: 1(-) wall time: 14350.7 date: Mon Nov 5 12:34:19 2018
Fixed ion positions: 19 20
Total PSPW energy : -0.1430338428E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1430338428E+03
== Timing ==
cputime in seconds
prologue : 0.210583E+02
main loop : 0.353768E+02
epilogue : 0.887384E+01
total : 0.653090E+02
cputime/step: 0.104050E+01 ( 34 evalulations, 15 linesearches)
>>> JOB COMPLETED AT Mon Nov 5 12:35:34 2018 <<<
atom: 18 xyz: 2(+) wall time: 14426.0 date: Mon Nov 5 12:35:34 2018
Fixed ion positions: 19 20
Total PSPW energy : -0.1430338459E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1430338459E+03
== Timing ==
cputime in seconds
prologue : 0.210734E+02
main loop : 0.331893E+02
epilogue : 0.870458E+01
total : 0.629673E+02
cputime/step: 0.103717E+01 ( 32 evalulations, 14 linesearches)
>>> JOB COMPLETED AT Mon Nov 5 12:36:44 2018 <<<
atom: 18 xyz: 2(-) wall time: 14495.9 date: Mon Nov 5 12:36:44 2018
Fixed ion positions: 19 20
Total PSPW energy : -0.1430338460E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1430338460E+03
== Timing ==
cputime in seconds
prologue : 0.211244E+02
main loop : 0.368981E+02
epilogue : 0.878860E+01
total : 0.668111E+02
cputime/step: 0.105423E+01 ( 35 evalulations, 15 linesearches)
>>> JOB COMPLETED AT Mon Nov 5 12:37:57 2018 <<<
atom: 18 xyz: 3(+) wall time: 14569.0 date: Mon Nov 5 12:37:57 2018
Fixed ion positions: 19 20
Total PSPW energy : -0.1430338516E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1430338516E+03
== Timing ==
cputime in seconds
prologue : 0.219995E+02
main loop : 0.340159E+02
epilogue : 0.901191E+01
total : 0.650274E+02
cputime/step: 0.106300E+01 ( 32 evalulations, 14 linesearches)
>>> JOB COMPLETED AT Mon Nov 5 12:39:08 2018 <<<
atom: 18 xyz: 3(-) wall time: 14640.3 date: Mon Nov 5 12:39:08 2018
Fixed ion positions: 19 20
Total PSPW energy : -0.1430338515E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1430338515E+03
== Timing ==
cputime in seconds
prologue : 0.210609E+02
main loop : 0.332403E+02
epilogue : 0.985380E+01
total : 0.641550E+02
cputime/step: 0.103876E+01 ( 32 evalulations, 14 linesearches)
>>> JOB COMPLETED AT Mon Nov 5 12:40:21 2018 <<<
atom: 19 xyz: 1(+) wall time: 14713.9 date: Mon Nov 5 12:40:22 2018
Fixed ion positions: 20
Total PSPW energy : -0.1430338471E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1430338471E+03
== Timing ==
cputime in seconds
prologue : 0.210515E+02
main loop : 0.349288E+02
epilogue : 0.881847E+01
total : 0.647987E+02
cputime/step: 0.102732E+01 ( 34 evalulations, 15 linesearches)
>>> JOB COMPLETED AT Mon Nov 5 12:41:36 2018 <<<
atom: 19 xyz: 1(-) wall time: 14787.7 date: Mon Nov 5 12:41:36 2018
Fixed ion positions: 20
Total PSPW energy : -0.1430338463E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1430338463E+03
== Timing ==
cputime in seconds
prologue : 0.210489E+02
main loop : 0.329281E+02
epilogue : 0.901678E+01
total : 0.629938E+02
cputime/step: 0.102900E+01 ( 32 evalulations, 14 linesearches)
>>> JOB COMPLETED AT Mon Nov 5 12:42:45 2018 <<<
atom: 19 xyz: 2(+) wall time: 14857.2 date: Mon Nov 5 12:42:45 2018
Fixed ion positions: 20
Total PSPW energy : -0.1430338512E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1430338512E+03
== Timing ==
cputime in seconds
prologue : 0.210501E+02
main loop : 0.341159E+02
epilogue : 0.875756E+01
total : 0.639236E+02
cputime/step: 0.106612E+01 ( 32 evalulations, 14 linesearches)
>>> JOB COMPLETED AT Mon Nov 5 12:43:56 2018 <<<
atom: 19 xyz: 2(-) wall time: 14927.6 date: Mon Nov 5 12:43:56 2018
Fixed ion positions: 20
Total PSPW energy : -0.1430338510E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1430338510E+03
== Timing ==
cputime in seconds
prologue : 0.210468E+02
main loop : 0.329581E+02
epilogue : 0.825816E+01
total : 0.622631E+02
cputime/step: 0.102994E+01 ( 32 evalulations, 14 linesearches)
>>> JOB COMPLETED AT Mon Nov 5 12:45:05 2018 <<<
atom: 19 xyz: 3(+) wall time: 14996.7 date: Mon Nov 5 12:45:05 2018
Fixed ion positions: 20
Total PSPW energy : -0.1430338433E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1430338433E+03
== Timing ==
cputime in seconds
prologue : 0.211441E+02
main loop : 0.349478E+02
epilogue : 0.102357E+02
total : 0.663276E+02
cputime/step: 0.102788E+01 ( 34 evalulations, 15 linesearches)
>>> JOB COMPLETED AT Mon Nov 5 12:46:19 2018 <<<
atom: 19 xyz: 3(-) wall time: 15070.5 date: Mon Nov 5 12:46:19 2018
Fixed ion positions: 20
Total PSPW energy : -0.1430338433E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1430338433E+03
== Timing ==
cputime in seconds
prologue : 0.210455E+02
main loop : 0.358581E+02
epilogue : 0.940637E+01
total : 0.663099E+02
cputime/step: 0.102452E+01 ( 35 evalulations, 15 linesearches)
>>> JOB COMPLETED AT Mon Nov 5 12:47:32 2018 <<<
atom: 20 xyz: 1(+) wall time: 15144.1 date: Mon Nov 5 12:47:32 2018
Total PSPW energy : -0.1430338487E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1430338487E+03
== Timing ==
cputime in seconds
prologue : 0.210950E+02
main loop : 0.349939E+02
epilogue : 0.102099E+02
total : 0.662988E+02
cputime/step: 0.109356E+01 ( 32 evalulations, 14 linesearches)
>>> JOB COMPLETED AT Mon Nov 5 12:48:46 2018 <<<
atom: 20 xyz: 1(-) wall time: 15218.9 date: Mon Nov 5 12:48:47 2018
Total PSPW energy : -0.1430338482E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1430338482E+03
== Timing ==
cputime in seconds
prologue : 0.210529E+02
main loop : 0.329226E+02
epilogue : 0.950653E+01
total : 0.634820E+02
cputime/step: 0.102883E+01 ( 32 evalulations, 14 linesearches)
>>> JOB COMPLETED AT Mon Nov 5 12:49:59 2018 <<<
atom: 20 xyz: 2(+) wall time: 15290.8 date: Mon Nov 5 12:49:59 2018
Total PSPW energy : -0.1430338505E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1430338505E+03
== Timing ==
cputime in seconds
prologue : 0.210890E+02
main loop : 0.332555E+02
epilogue : 0.951111E+01
total : 0.638556E+02
cputime/step: 0.103923E+01 ( 32 evalulations, 14 linesearches)
>>> JOB COMPLETED AT Mon Nov 5 12:51:10 2018 <<<
atom: 20 xyz: 2(-) wall time: 15361.9 date: Mon Nov 5 12:51:10 2018
Total PSPW energy : -0.1430338505E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1430338505E+03
== Timing ==
cputime in seconds
prologue : 0.210770E+02
main loop : 0.334882E+02
epilogue : 0.102659E+02
total : 0.648311E+02
cputime/step: 0.104650E+01 ( 32 evalulations, 14 linesearches)
>>> JOB COMPLETED AT Mon Nov 5 12:52:22 2018 <<<
atom: 20 xyz: 3(+) wall time: 15434.3 date: Mon Nov 5 12:52:22 2018
Total PSPW energy : -0.1430338418E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1430338418E+03
== Timing ==
cputime in seconds
prologue : 0.210882E+02
main loop : 0.358006E+02
epilogue : 0.976862E+01
total : 0.666574E+02
cputime/step: 0.102287E+01 ( 35 evalulations, 15 linesearches)
>>> JOB COMPLETED AT Mon Nov 5 12:53:36 2018 <<<
atom: 20 xyz: 3(-) wall time: 15508.1 date: Mon Nov 5 12:53:36 2018
Total PSPW energy : -0.1430338426E+03
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.1430338426E+03
== Timing ==
cputime in seconds
prologue : 0.211005E+02
main loop : 0.349592E+02
epilogue : 0.938175E+01
total : 0.654415E+02
cputime/step: 0.102821E+01 ( 34 evalulations, 15 linesearches)
>>> JOB COMPLETED AT Mon Nov 5 12:54:48 2018 <<<
finite difference hessian delta = 1.00000000000000002E-002
1 2 3 4 5 6 7 8
1 0.6561 -0.0068 -0.0317 -0.1444 0.0537 -0.0050 0.0456 -0.0022
2 -0.0068 0.6639 -0.0522 0.0861 -0.2378 0.0106 -0.0205 -0.0423
3 -0.0317 -0.0522 0.1736 -0.0071 0.0159 -0.0624 -0.0010 0.0034
4 -0.1444 0.0861 -0.0071 0.5271 0.0422 -0.0171 -0.1763 -0.1237
5 0.0537 -0.2378 0.0159 0.0422 0.6924 -0.0267 -0.0958 -0.2952
6 -0.0050 0.0106 -0.0624 -0.0171 -0.0267 0.1500 0.0148 0.0226
7 0.0456 -0.0205 -0.0010 -0.1763 -0.0958 0.0148 0.6859 -0.0098
8 -0.0022 -0.0423 0.0034 -0.1237 -0.2952 0.0226 -0.0098 0.7129
9 -0.0022 0.0056 0.0022 0.0196 0.0228 -0.0580 -0.0360 -0.0368
10 -0.0203 0.0198 -0.0007 -0.0365 -0.0459 0.0053 -0.3290 0.0479
11 0.0177 -0.0066 -0.0009 -0.0254 0.0170 0.0017 0.0234 -0.1130
12 -0.0002 -0.0010 -0.0051 0.0040 0.0002 0.0030 0.0185 0.0018
13 -0.0311 -0.0281 0.0048 -0.0029 0.0014 0.0000 -0.0232 0.0341
14 -0.0525 0.0297 0.0013 -0.0061 -0.0281 0.0012 0.0508 0.0144
15 0.0066 0.0001 0.0002 0.0007 0.0018 -0.0021 -0.0016 -0.0029
16 -0.2926 0.0135 0.0118 -0.0176 0.0402 -0.0009 -0.0211 -0.0088
17 0.0480 -0.1221 0.0025 0.0303 0.0093 -0.0010 -0.0091 -0.0079
18 0.0101 0.0055 -0.0631 -0.0009 -0.0040 0.0040 0.0016 0.0009
19 -0.0046 -0.0036 0.0008 -0.0055 0.0038 0.0004 -0.0251 -0.0327
20 -0.0043 -0.0065 0.0011 0.0039 0.0040 -0.0004 -0.0229 0.0068
21 0.0005 0.0005 -0.0012 0.0002 -0.0001 0.0047 0.0030 0.0017
22 -0.0010 0.0007 -0.0000 -0.0016 -0.0011 0.0003 -0.0019 -0.0071
23 0.0000 0.0003 -0.0000 -0.0022 -0.0003 0.0004 -0.0004 -0.0051
24 0.0001 0.0000 0.0003 0.0006 0.0002 0.0003 0.0006 0.0014
25 0.0001 0.0003 -0.0001 0.0003 -0.0008 0.0000 -0.0052 -0.0042
26 0.0018 -0.0010 -0.0000 -0.0012 -0.0028 0.0005 -0.0008 -0.0054
27 -0.0001 0.0001 0.0003 0.0001 0.0003 0.0006 0.0003 0.0007
28 -0.0092 0.0273 0.0002 -0.1145 0.0049 0.0051 -0.0384 -0.0161
29 0.0369 0.0095 -0.0024 0.0077 -0.0934 0.0068 -0.0284 0.0136
30 0.0013 0.0025 -0.0027 0.0012 0.0069 -0.0590 0.0064 0.0005
31 -0.0079 -0.0062 0.0032 -0.0289 0.0450 0.0252 -0.0059 0.0019
32 0.0025 0.0018 -0.0015 0.0247 -0.0144 -0.0139 -0.0026 -0.0011
33 0.0010 0.0005 0.0018 0.0149 -0.0137 0.0013 0.0004 -0.0006
34 -0.0057 -0.0054 -0.0012 -0.0415 -0.0357 -0.0280 -0.0066 0.0032
35 -0.0032 -0.0042 0.0010 -0.0179 0.0038 -0.0081 -0.0023 0.0014
36 -0.0011 -0.0015 0.0005 -0.0149 -0.0092 0.0006 -0.0026 0.0010
37 -0.1902 -0.0747 0.0200 0.0157 -0.0013 0.0004 -0.0021 0.0009
38 -0.1182 -0.2308 0.0293 -0.0265 -0.0563 0.0090 0.0046 -0.0049
39 0.0238 0.0258 -0.0520 0.0013 0.0071 0.0028 0.0000 0.0008
40 0.0114 -0.0230 0.0013 -0.0043 -0.0037 0.0011 0.0009 -0.0009
41 -0.0028 -0.0579 0.0063 -0.0024 0.0032 -0.0001 -0.0001 -0.0019
42 -0.0011 0.0084 -0.0064 0.0013 -0.0004 0.0021 -0.0001 0.0002
43 -0.0035 -0.0007 0.0000 0.0060 -0.0146 0.0003 -0.1040 0.1080
44 -0.0018 0.0032 -0.0001 0.0114 -0.0124 -0.0002 0.1069 -0.2766
45 0.0006 0.0002 0.0028 -0.0024 0.0029 -0.0009 -0.0029 0.0083
46 0.0029 -0.0002 0.0002 0.0020 -0.0004 -0.0000 0.0015 -0.0004
47 0.0025 -0.0038 0.0004 -0.0007 -0.0045 0.0004 -0.0028 -0.0044
48 -0.0001 0.0007 0.0035 -0.0002 0.0004 0.0004 0.0003 0.0006
49 -0.0040 0.0231 -0.0023 -0.0010 -0.0046 0.0005 -0.0028 -0.0021
50 0.0009 0.0022 -0.0007 -0.0025 -0.0007 0.0004 -0.0019 0.0002
51 -0.0002 -0.0021 -0.0023 0.0004 0.0007 0.0022 0.0005 0.0001
52 -0.0019 0.0047 -0.0005 -0.0005 0.0023 -0.0002 -0.0006 0.0012
53 0.0052 0.0019 -0.0008 -0.0020 0.0028 -0.0002 0.0004 0.0017
54 -0.0005 -0.0008 -0.0009 0.0002 -0.0005 0.0004 -0.0000 -0.0003
55 -0.0033 -0.0030 -0.0000 -0.0008 -0.0024 0.0000 -0.0006 -0.0008
56 0.0047 0.0031 0.0005 -0.0009 0.0006 -0.0001 0.0004 0.0010
57 -0.0038 -0.0015 -0.0006 0.0001 -0.0020 0.0003 -0.0004 -0.0012
58 -0.0031 -0.0027 0.0011 -0.0009 -0.0022 0.0006 -0.0006 -0.0007
59 0.0052 0.0032 -0.0025 -0.0007 0.0010 -0.0001 0.0005 0.0013
60 0.0029 0.0010 -0.0011 -0.0000 0.0025 -0.0003 0.0002 0.0012
9 10 11 12 13 14 15 16
1 -0.0022 -0.0203 0.0177 -0.0002 -0.0311 -0.0525 0.0066 -0.2926
2 0.0056 0.0198 -0.0066 -0.0010 -0.0281 0.0297 0.0001 0.0135
3 0.0022 -0.0007 -0.0009 -0.0051 0.0048 0.0013 0.0002 0.0118
4 0.0196 -0.0365 -0.0254 0.0040 -0.0029 -0.0061 0.0007 -0.0176
5 0.0228 -0.0459 0.0170 0.0002 0.0014 -0.0281 0.0018 0.0402
6 -0.0580 0.0053 0.0017 0.0030 0.0000 0.0012 -0.0021 -0.0009
7 -0.0360 -0.3290 0.0234 0.0185 -0.0232 0.0508 -0.0016 -0.0211
8 -0.0368 0.0479 -0.1130 0.0018 0.0341 0.0144 -0.0029 -0.0088
9 0.1455 0.0160 0.0019 -0.0622 -0.0007 -0.0029 0.0059 0.0014
10 0.0160 0.6672 -0.1037 -0.0303 -0.1671 0.0823 0.0005 0.0352
11 0.0019 -0.1037 0.5934 -0.0268 0.1116 -0.2732 0.0106 -0.0194
12 -0.0622 -0.0303 -0.0268 0.1411 -0.0013 0.0106 -0.0601 -0.0003
13 -0.0007 -0.1671 0.1116 -0.0013 0.7165 0.0059 -0.0407 -0.1922
14 -0.0029 0.0823 -0.2732 0.0106 0.0059 0.6657 -0.0450 -0.1013
15 0.0059 0.0005 0.0106 -0.0601 -0.0407 -0.0450 0.1503 0.0178
16 0.0014 0.0352 -0.0194 -0.0003 -0.1922 -0.1013 0.0178 0.6445
17 0.0013 -0.0040 -0.0529 0.0049 -0.1307 -0.2878 0.0295 0.0025
18 -0.0023 -0.0010 0.0060 0.0046 0.0210 0.0288 -0.0616 -0.0338
19 0.0040 -0.1027 -0.0101 0.0037 0.0224 -0.0062 -0.0014 0.0007
20 0.0006 -0.0096 -0.1098 0.0045 -0.0158 -0.0386 0.0038 0.0062
21 -0.0034 0.0035 0.0041 -0.0633 -0.0006 0.0033 -0.0035 -0.0000
22 0.0012 -0.0576 -0.0112 0.0063 -0.0039 -0.0005 0.0004 -0.0008
23 0.0008 -0.0376 0.0046 0.0033 -0.0031 -0.0070 0.0009 -0.0015
24 0.0045 0.0083 0.0013 0.0080 0.0006 0.0004 0.0010 0.0004
25 0.0005 0.0133 -0.0120 0.0000 -0.0026 -0.0006 0.0005 0.0009
26 0.0004 0.0165 -0.0663 0.0029 -0.0073 -0.0039 0.0010 0.0002
27 0.0009 -0.0017 0.0055 0.0087 0.0010 0.0007 0.0047 -0.0001
28 -0.0007 0.0033 -0.0029 -0.0004 -0.0023 0.0024 -0.0002 -0.0003
29 0.0002 -0.0034 -0.0059 0.0005 0.0005 -0.0007 0.0001 0.0013
30 -0.0023 -0.0008 0.0003 0.0053 0.0003 -0.0001 -0.0009 0.0006
31 0.0033 -0.0017 0.0003 -0.0001 -0.0021 0.0008 0.0003 -0.0019
32 0.0009 0.0015 0.0015 0.0004 0.0010 0.0006 -0.0001 0.0017
33 0.0007 0.0010 0.0004 0.0005 0.0007 -0.0005 0.0003 0.0011
34 -0.0019 -0.0016 -0.0013 0.0010 -0.0025 -0.0014 0.0002 -0.0022
35 -0.0004 -0.0006 0.0013 0.0008 -0.0003 0.0007 0.0001 0.0001
36 0.0027 0.0000 -0.0003 0.0011 -0.0009 -0.0000 0.0003 -0.0013
37 0.0001 -0.0028 -0.0043 0.0006 -0.0054 0.0047 0.0003 -0.0337
38 0.0004 -0.0037 -0.0060 0.0008 -0.0004 0.0015 0.0005 -0.0216
39 0.0029 0.0004 0.0012 0.0001 0.0007 -0.0003 0.0059 0.0056
40 0.0001 -0.0005 -0.0009 0.0002 -0.0007 0.0007 0.0000 -0.0029
41 0.0004 0.0008 0.0021 -0.0002 0.0000 -0.0041 0.0005 0.0004
42 0.0015 -0.0002 -0.0003 0.0008 -0.0001 0.0002 0.0007 0.0002
43 -0.0030 -0.0033 0.0219 -0.0018 -0.0021 -0.0041 0.0006 -0.0031
44 0.0079 -0.0031 0.0002 0.0001 -0.0037 0.0008 0.0003 -0.0019
45 -0.0353 0.0007 -0.0018 -0.0014 0.0005 0.0004 0.0026 0.0002
46 0.0000 -0.0119 -0.0003 0.0006 -0.3253 0.0206 0.0187 -0.0112
47 0.0006 0.0179 0.0037 -0.0021 0.0202 -0.0557 0.0002 -0.0142
48 0.0027 -0.0016 -0.0005 -0.0016 0.0188 0.0002 -0.0374 0.0030
49 0.0003 -0.0037 -0.0023 0.0006 0.0051 -0.0134 0.0007 -0.1104
50 0.0002 -0.0032 0.0030 0.0003 0.0099 -0.0203 0.0010 0.1087
51 0.0000 0.0007 0.0001 0.0030 -0.0017 0.0025 -0.0031 -0.0049
52 0.0000 0.0001 0.0012 -0.0001 0.0007 0.0011 -0.0001 0.0002
53 -0.0001 0.0011 0.0015 -0.0002 0.0014 0.0009 -0.0002 0.0038
54 0.0003 -0.0001 -0.0003 0.0002 -0.0002 -0.0002 0.0002 -0.0006
55 -0.0001 -0.0010 0.0000 -0.0001 -0.0016 0.0006 -0.0006 -0.0038
56 0.0000 0.0003 0.0011 0.0001 0.0004 0.0003 -0.0002 -0.0002
57 0.0002 -0.0009 -0.0007 0.0002 -0.0008 -0.0003 -0.0002 -0.0028
58 0.0003 -0.0010 0.0002 0.0002 -0.0015 0.0009 0.0006 -0.0035
59 -0.0002 0.0005 0.0013 -0.0003 0.0007 0.0004 -0.0000 0.0006
60 0.0000 0.0009 0.0006 0.0000 0.0009 0.0002 -0.0004 0.0032
17 18 19 20 21 22 23 24
1 0.0480 0.0101 -0.0046 -0.0043 0.0005 -0.0010 0.0000 0.0001
2 -0.1221 0.0055 -0.0036 -0.0065 0.0005 0.0007 0.0003 0.0000
3 0.0025 -0.0631 0.0008 0.0011 -0.0012 -0.0000 -0.0000 0.0003
4 0.0303 -0.0009 -0.0055 0.0039 0.0002 -0.0016 -0.0022 0.0006
5 0.0093 -0.0040 0.0038 0.0040 -0.0001 -0.0011 -0.0003 0.0002
6 -0.0010 0.0040 0.0004 -0.0004 0.0047 0.0003 0.0004 0.0003
7 -0.0091 0.0016 -0.0251 -0.0229 0.0030 -0.0019 -0.0004 0.0006
8 -0.0079 0.0009 -0.0327 0.0068 0.0017 -0.0071 -0.0051 0.0014
9 0.0013 -0.0023 0.0040 0.0006 -0.0034 0.0012 0.0008 0.0045
10 -0.0040 -0.0010 -0.1027 -0.0096 0.0035 -0.0576 -0.0376 0.0083
11 -0.0529 0.0060 -0.0101 -0.1098 0.0041 -0.0112 0.0046 0.0013
12 0.0049 0.0046 0.0037 0.0045 -0.0633 0.0063 0.0033 0.0080
13 -0.1307 0.0210 0.0224 -0.0158 -0.0006 -0.0039 -0.0031 0.0006
14 -0.2878 0.0288 -0.0062 -0.0386 0.0033 -0.0005 -0.0070 0.0004
15 0.0295 -0.0616 -0.0014 0.0038 -0.0035 0.0004 0.0009 0.0010
16 0.0025 -0.0338 0.0007 0.0062 -0.0000 -0.0008 -0.0015 0.0004
17 0.7145 -0.0558 0.0069 -0.0023 0.0000 -0.0041 -0.0010 0.0005
18 -0.0558 0.1332 -0.0003 0.0000 0.0051 0.0004 0.0003 0.0006
19 0.0069 -0.0003 0.7484 -0.1087 -0.0384 -0.4602 0.0204 0.0317
20 -0.0023 0.0000 -0.1087 0.6678 -0.0174 0.0176 -0.1228 0.0012
21 0.0000 0.0051 -0.0384 -0.0174 0.2346 0.0324 0.0001 -0.0876
22 -0.0041 0.0004 -0.4602 0.0176 0.0324 0.5816 -0.0608 -0.0437
23 -0.0010 0.0003 0.0204 -0.1228 0.0001 -0.0608 0.1523 0.0003
24 0.0005 0.0006 0.0317 0.0012 -0.0876 -0.0437 0.0003 0.0460
25 -0.0020 0.0001 -0.1783 0.1284 -0.0001 -0.0647 0.0881 0.0026
26 -0.0041 0.0004 0.1262 -0.4135 0.0085 0.0575 -0.0105 -0.0032
27 0.0005 0.0002 0.0006 0.0083 -0.0853 0.0049 -0.0063 0.0305
28 0.0012 -0.0006 -0.0031 -0.0064 0.0008 -0.0001 0.0004 -0.0001
29 -0.0049 0.0002 -0.0014 0.0041 -0.0000 -0.0009 -0.0009 0.0001
30 0.0003 0.0034 -0.0002 0.0010 0.0014 0.0006 -0.0003 -0.0005
31 0.0030 -0.0004 -0.0005 0.0013 -0.0001 -0.0011 -0.0008 0.0002
32 -0.0001 0.0006 0.0006 -0.0006 0.0002 -0.0011 0.0010 0.0001
33 -0.0009 0.0007 0.0005 -0.0001 -0.0001 0.0000 0.0004 0.0000
34 0.0010 0.0004 -0.0003 0.0012 0.0002 -0.0010 -0.0009 0.0002
35 0.0015 0.0007 0.0000 -0.0002 0.0001 -0.0010 0.0005 0.0001
36 0.0005 0.0006 -0.0002 -0.0005 -0.0001 -0.0007 -0.0001 0.0000
37 -0.0472 0.0082 0.0012 0.0016 -0.0001 -0.0009 -0.0023 0.0002
38 -0.0076 0.0036 0.0026 0.0037 -0.0005 -0.0027 -0.0018 0.0003
39 0.0054 0.0068 -0.0004 -0.0006 -0.0001 0.0005 0.0004 -0.0002
40 -0.0066 0.0009 0.0008 0.0007 -0.0001 -0.0004 -0.0007 0.0001
41 0.0037 -0.0005 -0.0023 -0.0030 0.0004 0.0015 0.0005 -0.0002
42 -0.0004 -0.0012 0.0001 0.0001 0.0001 -0.0003 -0.0001 0.0002
43 -0.0027 0.0004 -0.0027 0.0049 -0.0003 0.0026 -0.0004 -0.0002
44 0.0010 -0.0000 -0.0013 -0.0026 0.0003 0.0012 -0.0040 0.0003
45 0.0002 0.0001 0.0004 -0.0003 -0.0012 0.0000 0.0003 0.0014
46 0.0009 0.0004 -0.0035 -0.0008 0.0002 -0.0074 0.0021 0.0004
47 0.0014 0.0002 0.0046 -0.0009 -0.0005 -0.0042 0.0008 0.0000
48 -0.0002 -0.0027 -0.0002 0.0003 -0.0010 0.0009 0.0003 -0.0005
49 0.1098 -0.0055 0.0004 -0.0005 0.0001 -0.0018 -0.0002 0.0002
50 -0.2706 0.0167 0.0018 0.0017 -0.0001 0.0021 0.0003 -0.0002
51 0.0170 -0.0307 -0.0002 -0.0001 0.0014 -0.0001 0.0001 0.0005
52 0.0023 -0.0003 0.0002 0.0004 -0.0000 0.0006 0.0004 -0.0001
53 0.0000 -0.0003 0.0005 0.0008 -0.0000 0.0012 0.0009 0.0000
54 -0.0003 -0.0006 -0.0001 -0.0001 0.0001 -0.0002 -0.0001 0.0001
55 0.0023 -0.0017 -0.0003 -0.0003 0.0000 -0.0006 -0.0004 -0.0001
56 0.0002 -0.0004 0.0004 0.0006 0.0001 0.0010 0.0005 -0.0000
57 0.0013 -0.0016 -0.0003 -0.0003 0.0002 -0.0009 -0.0003 0.0001
58 0.0027 0.0016 -0.0003 -0.0002 0.0000 -0.0005 -0.0000 0.0001
59 -0.0001 -0.0002 0.0004 0.0006 -0.0002 0.0012 0.0005 -0.0002
60 -0.0018 -0.0018 0.0003 0.0002 0.0001 0.0007 0.0003 -0.0000
25 26 27 28 29 30 31 32
1 0.0001 0.0018 -0.0001 -0.0092 0.0369 0.0013 -0.0079 0.0025
2 0.0003 -0.0010 0.0001 0.0273 0.0095 0.0025 -0.0062 0.0018
3 -0.0001 -0.0000 0.0003 0.0002 -0.0024 -0.0027 0.0032 -0.0015
4 0.0003 -0.0012 0.0001 -0.1145 0.0077 0.0012 -0.0289 0.0247
5 -0.0008 -0.0028 0.0003 0.0049 -0.0934 0.0069 0.0450 -0.0144
6 0.0000 0.0005 0.0006 0.0051 0.0068 -0.0590 0.0252 -0.0139
7 -0.0052 -0.0008 0.0003 -0.0384 -0.0284 0.0064 -0.0059 -0.0026
8 -0.0042 -0.0054 0.0007 -0.0161 0.0136 0.0005 0.0019 -0.0011
9 0.0005 0.0004 0.0009 -0.0007 0.0002 -0.0023 0.0033 0.0009
10 0.0133 0.0165 -0.0017 0.0033 -0.0034 -0.0008 -0.0017 0.0015
11 -0.0120 -0.0663 0.0055 -0.0029 -0.0059 0.0003 0.0003 0.0015
12 0.0000 0.0029 0.0087 -0.0004 0.0005 0.0053 -0.0001 0.0004
13 -0.0026 -0.0073 0.0010 -0.0023 0.0005 0.0003 -0.0021 0.0010
14 -0.0006 -0.0039 0.0007 0.0024 -0.0007 -0.0001 0.0008 0.0006
15 0.0005 0.0010 0.0047 -0.0002 0.0001 -0.0009 0.0003 -0.0001
16 0.0009 0.0002 -0.0001 -0.0003 0.0013 0.0006 -0.0019 0.0017
17 -0.0020 -0.0041 0.0005 0.0012 -0.0049 0.0003 0.0030 -0.0001
18 0.0001 0.0004 0.0002 -0.0006 0.0002 0.0034 -0.0004 0.0006
19 -0.1783 0.1262 0.0006 -0.0031 -0.0014 -0.0002 -0.0005 0.0006
20 0.1284 -0.4135 0.0083 -0.0064 0.0041 0.0010 0.0013 -0.0006
21 -0.0001 0.0085 -0.0853 0.0008 -0.0000 0.0014 -0.0001 0.0002
22 -0.0647 0.0575 0.0049 -0.0001 -0.0009 0.0006 -0.0011 -0.0011
23 0.0881 -0.0105 -0.0063 0.0004 -0.0009 -0.0003 -0.0008 0.0010
24 0.0026 -0.0032 0.0305 -0.0001 0.0001 -0.0005 0.0002 0.0001
25 0.2303 -0.2017 -0.0035 0.0001 -0.0000 0.0004 -0.0015 -0.0006
26 -0.2017 0.4820 -0.0066 -0.0001 -0.0012 -0.0004 -0.0010 0.0009
27 -0.0035 -0.0066 0.0429 -0.0000 -0.0001 -0.0003 0.0002 0.0001
28 0.0001 -0.0001 -0.0000 0.5890 0.0128 0.0367 -0.1851 0.1125
29 -0.0000 -0.0012 -0.0001 0.0128 0.6382 0.2611 0.1157 -0.3060
30 0.0004 -0.0004 -0.0003 0.0367 0.2611 0.4242 0.0739 -0.1456
31 -0.0015 -0.0010 0.0002 -0.1851 0.1157 0.0739 0.1903 -0.1332
32 -0.0006 0.0009 0.0001 0.1125 -0.3060 -0.1456 -0.1332 0.3764
33 0.0002 0.0006 0.0001 0.0723 -0.1437 -0.1802 -0.0846 0.2288
34 -0.0014 -0.0006 0.0003 -0.2568 -0.1392 -0.1155 0.0383 -0.0011
35 -0.0012 0.0005 0.0002 -0.1321 -0.2433 -0.1278 -0.0276 -0.0606
36 -0.0008 0.0001 0.0002 -0.1137 -0.1254 -0.1848 -0.0177 -0.0671
37 0.0002 -0.0027 0.0001 -0.0023 -0.0009 -0.0021 0.0018 0.0031
38 -0.0023 -0.0024 0.0003 -0.0084 -0.0018 -0.0004 0.0054 -0.0029
39 0.0003 0.0006 -0.0002 0.0021 0.0004 -0.0011 -0.0010 0.0015
40 -0.0001 -0.0005 0.0001 -0.0012 0.0003 -0.0003 0.0004 0.0006
41 0.0002 0.0013 -0.0001 0.0031 -0.0029 -0.0010 -0.0004 -0.0000
42 -0.0001 -0.0003 0.0002 -0.0006 0.0004 0.0006 0.0004 -0.0003
43 -0.0010 -0.0016 0.0000 -0.0009 -0.0016 -0.0024 -0.0021 0.0070
44 0.0060 -0.0084 0.0000 0.0033 -0.0039 -0.0007 -0.0006 -0.0054
45 -0.0001 0.0008 -0.0004 0.0011 0.0010 -0.0009 0.0014 -0.0008
46 -0.0029 -0.0002 0.0003 0.0011 -0.0002 0.0001 0.0015 -0.0012
47 -0.0032 0.0029 0.0002 -0.0004 -0.0009 0.0002 -0.0004 -0.0005
48 0.0005 -0.0000 0.0015 0.0000 0.0002 0.0004 0.0001 0.0001
49 -0.0008 -0.0010 0.0001 0.0019 0.0003 0.0002 0.0005 -0.0009
50 -0.0002 0.0020 -0.0000 -0.0015 0.0001 0.0002 -0.0014 0.0004
51 0.0001 -0.0001 0.0003 0.0002 0.0001 0.0011 0.0002 -0.0000
52 0.0001 0.0008 -0.0000 -0.0008 0.0007 0.0001 -0.0011 0.0005
53 0.0003 0.0015 0.0000 -0.0015 -0.0004 0.0000 -0.0009 0.0006
54 -0.0000 -0.0002 0.0001 0.0003 0.0002 0.0004 0.0004 -0.0004
55 -0.0003 -0.0004 -0.0001 0.0004 -0.0003 -0.0003 0.0000 -0.0006
56 0.0001 0.0011 0.0000 -0.0006 0.0002 0.0006 -0.0006 0.0001
57 -0.0003 -0.0008 0.0001 0.0005 -0.0004 0.0003 0.0009 -0.0008
58 -0.0002 -0.0001 0.0001 0.0004 -0.0001 0.0004 0.0001 -0.0004
59 0.0002 0.0012 -0.0001 -0.0009 0.0001 -0.0003 -0.0009 0.0004
60 0.0002 0.0006 0.0000 -0.0005 0.0006 0.0002 -0.0005 0.0004
33 34 35 36 37 38 39 40
1 0.0010 -0.0057 -0.0032 -0.0011 -0.1902 -0.1182 0.0238 0.0114
2 0.0005 -0.0054 -0.0042 -0.0015 -0.0747 -0.2308 0.0258 -0.0230
3 0.0018 -0.0012 0.0010 0.0005 0.0200 0.0293 -0.0520 0.0013
4 0.0149 -0.0415 -0.0179 -0.0149 0.0157 -0.0265 0.0013 -0.0043
5 -0.0137 -0.0357 0.0038 -0.0092 -0.0013 -0.0563 0.0071 -0.0037
6 0.0013 -0.0280 -0.0081 0.0006 0.0004 0.0090 0.0028 0.0011
7 0.0004 -0.0066 -0.0023 -0.0026 -0.0021 0.0046 0.0000 0.0009
8 -0.0006 0.0032 0.0014 0.0010 0.0009 -0.0049 0.0008 -0.0009
9 0.0007 -0.0019 -0.0004 0.0027 0.0001 0.0004 0.0029 0.0001
10 0.0010 -0.0016 -0.0006 0.0000 -0.0028 -0.0037 0.0004 -0.0005
11 0.0004 -0.0013 0.0013 -0.0003 -0.0043 -0.0060 0.0012 -0.0009
12 0.0005 0.0010 0.0008 0.0011 0.0006 0.0008 0.0001 0.0002
13 0.0007 -0.0025 -0.0003 -0.0009 -0.0054 -0.0004 0.0007 -0.0007
14 -0.0005 -0.0014 0.0007 -0.0000 0.0047 0.0015 -0.0003 0.0007
15 0.0003 0.0002 0.0001 0.0003 0.0003 0.0005 0.0059 0.0000
16 0.0011 -0.0022 0.0001 -0.0013 -0.0337 -0.0216 0.0056 -0.0029
17 -0.0009 0.0010 0.0015 0.0005 -0.0472 -0.0076 0.0054 -0.0066
18 0.0007 0.0004 0.0007 0.0006 0.0082 0.0036 0.0068 0.0009
19 0.0005 -0.0003 0.0000 -0.0002 0.0012 0.0026 -0.0004 0.0008
20 -0.0001 0.0012 -0.0002 -0.0005 0.0016 0.0037 -0.0006 0.0007
21 -0.0001 0.0002 0.0001 -0.0001 -0.0001 -0.0005 -0.0001 -0.0001
22 0.0000 -0.0010 -0.0010 -0.0007 -0.0009 -0.0027 0.0005 -0.0004
23 0.0004 -0.0009 0.0005 -0.0001 -0.0023 -0.0018 0.0004 -0.0007
24 0.0000 0.0002 0.0001 0.0000 0.0002 0.0003 -0.0002 0.0001
25 0.0002 -0.0014 -0.0012 -0.0008 0.0002 -0.0023 0.0003 -0.0001
26 0.0006 -0.0006 0.0005 0.0001 -0.0027 -0.0024 0.0006 -0.0005
27 0.0001 0.0003 0.0002 0.0002 0.0001 0.0003 -0.0002 0.0001
28 0.0723 -0.2568 -0.1321 -0.1137 -0.0023 -0.0084 0.0021 -0.0012
29 -0.1437 -0.1392 -0.2433 -0.1254 -0.0009 -0.0018 0.0004 0.0003
30 -0.1802 -0.1155 -0.1278 -0.1848 -0.0021 -0.0004 -0.0011 -0.0003
31 -0.0846 0.0383 -0.0276 -0.0177 0.0018 0.0054 -0.0010 0.0004
32 0.2288 -0.0011 -0.0606 -0.0671 0.0031 -0.0029 0.0015 0.0006
33 0.1998 -0.0003 -0.0673 -0.0216 0.0010 -0.0015 0.0017 0.0002
34 -0.0003 0.2552 0.1743 0.1466 -0.0024 0.0087 -0.0020 -0.0002
35 -0.0673 0.1743 0.2994 0.2028 0.0073 -0.0028 0.0022 0.0009
36 -0.0216 0.1466 0.2028 0.2031 -0.0015 0.0029 0.0011 -0.0004
37 0.0010 -0.0024 0.0073 -0.0015 0.3198 0.0590 -0.0232 -0.1051
38 -0.0015 0.0087 -0.0028 0.0029 0.0590 0.5333 -0.0534 0.0656
39 0.0017 -0.0020 0.0022 0.0011 -0.0232 -0.0534 0.1052 -0.0025
40 0.0002 -0.0002 0.0009 -0.0004 -0.1051 0.0656 -0.0025 0.5535
41 0.0006 0.0003 -0.0001 0.0002 0.0307 -0.1637 0.0106 0.0667
42 0.0001 -0.0006 0.0008 0.0003 0.0011 0.0081 -0.0585 -0.0085
43 0.0008 -0.0014 0.0022 0.0014 -0.0016 -0.0015 0.0002 -0.0008
44 -0.0003 0.0019 -0.0010 0.0010 0.0016 0.0031 -0.0005 -0.0001
45 0.0001 -0.0015 -0.0017 -0.0001 0.0002 0.0002 0.0013 0.0001
46 -0.0009 0.0016 0.0005 0.0010 0.0013 0.0030 -0.0004 -0.0003
47 0.0001 -0.0002 -0.0008 -0.0002 0.0003 -0.0007 0.0002 0.0005
48 0.0004 -0.0003 -0.0000 0.0002 0.0001 -0.0000 0.0011 0.0001
49 -0.0008 0.0005 0.0004 0.0006 -0.0022 0.0019 -0.0001 -0.0033
50 0.0008 -0.0013 -0.0015 -0.0008 -0.0007 -0.0112 0.0014 0.0039
51 0.0003 -0.0002 0.0002 0.0005 0.0006 0.0013 0.0007 0.0000
52 0.0004 -0.0020 -0.0005 -0.0007 0.0075 0.0136 -0.0021 -0.2207
53 0.0005 -0.0011 -0.0011 0.0003 -0.0174 -0.0410 0.0058 -0.1208
54 -0.0002 -0.0000 -0.0001 0.0001 0.0016 0.0021 -0.0043 0.0256
55 -0.0002 0.0003 -0.0005 -0.0007 -0.0151 0.0042 -0.0087 -0.1407
56 0.0006 -0.0007 -0.0006 -0.0002 0.0234 -0.0199 0.0217 -0.0010
57 -0.0007 0.0006 -0.0005 0.0004 -0.0048 0.0027 -0.0034 -0.1185
58 -0.0003 -0.0001 -0.0005 0.0002 -0.0134 0.0036 0.0087 -0.1093
59 0.0005 -0.0006 -0.0006 -0.0007 0.0209 -0.0239 -0.0210 0.0215
60 0.0005 -0.0010 0.0003 -0.0005 0.0012 0.0011 0.0006 0.1022
41 42 43 44 45 46 47 48
1 -0.0028 -0.0011 -0.0035 -0.0018 0.0006 0.0029 0.0025 -0.0001
2 -0.0579 0.0084 -0.0007 0.0032 0.0002 -0.0002 -0.0038 0.0007
3 0.0063 -0.0064 0.0000 -0.0001 0.0028 0.0002 0.0004 0.0035
4 -0.0024 0.0013 0.0060 0.0114 -0.0024 0.0020 -0.0007 -0.0002
5 0.0032 -0.0004 -0.0146 -0.0124 0.0029 -0.0004 -0.0045 0.0004
6 -0.0001 0.0021 0.0003 -0.0002 -0.0009 -0.0000 0.0004 0.0004
7 -0.0001 -0.0001 -0.1040 0.1069 -0.0029 0.0015 -0.0028 0.0003
8 -0.0019 0.0002 0.1080 -0.2766 0.0083 -0.0004 -0.0044 0.0006
9 0.0004 0.0015 -0.0030 0.0079 -0.0353 0.0000 0.0006 0.0027
10 0.0008 -0.0002 -0.0033 -0.0031 0.0007 -0.0119 0.0179 -0.0016
11 0.0021 -0.0003 0.0219 0.0002 -0.0018 -0.0003 0.0037 -0.0005
12 -0.0002 0.0008 -0.0018 0.0001 -0.0014 0.0006 -0.0021 -0.0016
13 0.0000 -0.0001 -0.0021 -0.0037 0.0005 -0.3253 0.0202 0.0188
14 -0.0041 0.0002 -0.0041 0.0008 0.0004 0.0206 -0.0557 0.0002
15 0.0005 0.0007 0.0006 0.0003 0.0026 0.0187 0.0002 -0.0374
16 0.0004 0.0002 -0.0031 -0.0019 0.0002 -0.0112 -0.0142 0.0030
17 0.0037 -0.0004 -0.0027 0.0010 0.0002 0.0009 0.0014 -0.0002
18 -0.0005 -0.0012 0.0004 -0.0000 0.0001 0.0004 0.0002 -0.0027
19 -0.0023 0.0001 -0.0027 -0.0013 0.0004 -0.0035 0.0046 -0.0002
20 -0.0030 0.0001 0.0049 -0.0026 -0.0003 -0.0008 -0.0009 0.0003
21 0.0004 0.0001 -0.0003 0.0003 -0.0012 0.0002 -0.0005 -0.0010
22 0.0015 -0.0003 0.0026 0.0012 0.0000 -0.0074 -0.0042 0.0009
23 0.0005 -0.0001 -0.0004 -0.0040 0.0003 0.0021 0.0008 0.0003
24 -0.0002 0.0002 -0.0002 0.0003 0.0014 0.0004 0.0000 -0.0005
25 0.0002 -0.0001 -0.0010 0.0060 -0.0001 -0.0029 -0.0032 0.0005
26 0.0013 -0.0003 -0.0016 -0.0084 0.0008 -0.0002 0.0029 -0.0000
27 -0.0001 0.0002 0.0000 0.0000 -0.0004 0.0003 0.0002 0.0015
28 0.0031 -0.0006 -0.0009 0.0033 0.0011 0.0011 -0.0004 0.0000
29 -0.0029 0.0004 -0.0016 -0.0039 0.0010 -0.0002 -0.0009 0.0002
30 -0.0010 0.0006 -0.0024 -0.0007 -0.0009 0.0001 0.0002 0.0004
31 -0.0004 0.0004 -0.0021 -0.0006 0.0014 0.0015 -0.0004 0.0001
32 -0.0000 -0.0003 0.0070 -0.0054 -0.0008 -0.0012 -0.0005 0.0001
33 0.0006 0.0001 0.0008 -0.0003 0.0001 -0.0009 0.0001 0.0004
34 0.0003 -0.0006 -0.0014 0.0019 -0.0015 0.0016 -0.0002 -0.0003
35 -0.0001 0.0008 0.0022 -0.0010 -0.0017 0.0005 -0.0008 -0.0000
36 0.0002 0.0003 0.0014 0.0010 -0.0001 0.0010 -0.0002 0.0002
37 0.0307 0.0011 -0.0016 0.0016 0.0002 0.0013 0.0003 0.0001
38 -0.1637 0.0081 -0.0015 0.0031 0.0002 0.0030 -0.0007 -0.0000
39 0.0106 -0.0585 0.0002 -0.0005 0.0013 -0.0004 0.0002 0.0011
40 0.0667 -0.0085 -0.0008 -0.0001 0.0001 -0.0003 0.0005 0.0001
41 0.4440 0.0074 -0.0002 0.0020 -0.0001 0.0022 0.0008 -0.0001
42 0.0074 0.5490 0.0001 -0.0002 0.0003 -0.0002 -0.0001 0.0004
43 -0.0002 0.0001 0.1093 -0.1170 0.0042 0.0007 -0.0002 -0.0000
44 0.0020 -0.0002 -0.1170 0.2913 -0.0081 -0.0012 0.0005 0.0001
45 -0.0001 0.0003 0.0042 -0.0081 0.0324 0.0001 0.0000 0.0006
46 0.0022 -0.0002 0.0007 -0.0012 0.0001 0.3414 -0.0237 -0.0198
47 0.0008 -0.0001 -0.0002 0.0005 0.0000 -0.0237 0.0597 0.0002
48 -0.0001 0.0004 -0.0000 0.0001 0.0006 -0.0198 0.0002 0.0343
49 0.0017 0.0001 -0.0002 -0.0007 0.0001 -0.0017 0.0019 -0.0002
50 -0.0024 0.0001 -0.0006 0.0008 0.0000 0.0026 0.0003 -0.0005
51 0.0002 0.0003 0.0001 -0.0000 0.0002 -0.0004 -0.0004 -0.0029
52 -0.1295 0.0266 -0.0001 0.0003 -0.0000 0.0003 0.0002 -0.0000
53 -0.1378 0.0180 -0.0001 0.0006 -0.0000 0.0007 0.0001 -0.0001
54 0.0189 -0.0549 0.0000 -0.0001 0.0000 -0.0001 -0.0000 0.0000
55 0.0015 -0.1184 -0.0001 -0.0002 -0.0000 -0.0004 0.0002 -0.0001
56 -0.0498 -0.0006 -0.0001 0.0005 0.0000 0.0007 0.0001 -0.0000
57 0.0023 -0.2112 0.0000 -0.0004 0.0000 -0.0005 0.0001 -0.0000
58 0.0236 0.1017 -0.0002 -0.0002 0.0001 -0.0003 0.0002 0.0001
59 -0.0593 -0.0397 -0.0001 0.0005 -0.0001 0.0008 0.0000 -0.0001
60 -0.0429 -0.2347 0.0000 0.0003 -0.0000 0.0004 -0.0001 -0.0001
49 50 51 52 53 54 55 56
1 -0.0040 0.0009 -0.0002 -0.0019 0.0052 -0.0005 -0.0033 0.0047
2 0.0231 0.0022 -0.0021 0.0047 0.0019 -0.0008 -0.0030 0.0031
3 -0.0023 -0.0007 -0.0023 -0.0005 -0.0008 -0.0009 -0.0000 0.0005
4 -0.0010 -0.0025 0.0004 -0.0005 -0.0020 0.0002 -0.0008 -0.0009
5 -0.0046 -0.0007 0.0007 0.0023 0.0028 -0.0005 -0.0024 0.0006
6 0.0005 0.0004 0.0022 -0.0002 -0.0002 0.0004 0.0000 -0.0001
7 -0.0028 -0.0019 0.0005 -0.0006 0.0004 -0.0000 -0.0006 0.0004
8 -0.0021 0.0002 0.0001 0.0012 0.0017 -0.0003 -0.0008 0.0010
9 0.0003 0.0002 0.0000 0.0000 -0.0001 0.0003 -0.0001 0.0000
10 -0.0037 -0.0032 0.0007 0.0001 0.0011 -0.0001 -0.0010 0.0003
11 -0.0023 0.0030 0.0001 0.0012 0.0015 -0.0003 0.0000 0.0011
12 0.0006 0.0003 0.0030 -0.0001 -0.0002 0.0002 -0.0001 0.0001
13 0.0051 0.0099 -0.0017 0.0007 0.0014 -0.0002 -0.0016 0.0004
14 -0.0134 -0.0203 0.0025 0.0011 0.0009 -0.0002 0.0006 0.0003
15 0.0007 0.0010 -0.0031 -0.0001 -0.0002 0.0002 -0.0006 -0.0002
16 -0.1104 0.1087 -0.0049 0.0002 0.0038 -0.0006 -0.0038 -0.0002
17 0.1098 -0.2706 0.0170 0.0023 0.0000 -0.0003 0.0023 0.0002
18 -0.0055 0.0167 -0.0307 -0.0003 -0.0003 -0.0006 -0.0017 -0.0004
19 0.0004 0.0018 -0.0002 0.0002 0.0005 -0.0001 -0.0003 0.0004
20 -0.0005 0.0017 -0.0001 0.0004 0.0008 -0.0001 -0.0003 0.0006
21 0.0001 -0.0001 0.0014 -0.0000 -0.0000 0.0001 0.0000 0.0001
22 -0.0018 0.0021 -0.0001 0.0006 0.0012 -0.0002 -0.0006 0.0010
23 -0.0002 0.0003 0.0001 0.0004 0.0009 -0.0001 -0.0004 0.0005
24 0.0002 -0.0002 0.0005 -0.0001 0.0000 0.0001 -0.0001 -0.0000
25 -0.0008 -0.0002 0.0001 0.0001 0.0003 -0.0000 -0.0003 0.0001
26 -0.0010 0.0020 -0.0001 0.0008 0.0015 -0.0002 -0.0004 0.0011
27 0.0001 -0.0000 0.0003 -0.0000 0.0000 0.0001 -0.0001 0.0000
28 0.0019 -0.0015 0.0002 -0.0008 -0.0015 0.0003 0.0004 -0.0006
29 0.0003 0.0001 0.0001 0.0007 -0.0004 0.0002 -0.0003 0.0002
30 0.0002 0.0002 0.0011 0.0001 0.0000 0.0004 -0.0003 0.0006
31 0.0005 -0.0014 0.0002 -0.0011 -0.0009 0.0004 0.0000 -0.0006
32 -0.0009 0.0004 -0.0000 0.0005 0.0006 -0.0004 -0.0006 0.0001
33 -0.0008 0.0008 0.0003 0.0004 0.0005 -0.0002 -0.0002 0.0006
34 0.0005 -0.0013 -0.0002 -0.0020 -0.0011 -0.0000 0.0003 -0.0007
35 0.0004 -0.0015 0.0002 -0.0005 -0.0011 -0.0001 -0.0005 -0.0006
36 0.0006 -0.0008 0.0005 -0.0007 0.0003 0.0001 -0.0007 -0.0002
37 -0.0022 -0.0007 0.0006 0.0075 -0.0174 0.0016 -0.0151 0.0234
38 0.0019 -0.0112 0.0013 0.0136 -0.0410 0.0021 0.0042 -0.0199
39 -0.0001 0.0014 0.0007 -0.0021 0.0058 -0.0043 -0.0087 0.0217
40 -0.0033 0.0039 0.0000 -0.2207 -0.1208 0.0256 -0.1407 -0.0010
41 0.0017 -0.0024 0.0002 -0.1295 -0.1378 0.0189 0.0015 -0.0498
42 0.0001 0.0001 0.0003 0.0266 0.0180 -0.0549 -0.1184 -0.0006
43 -0.0002 -0.0006 0.0001 -0.0001 -0.0001 0.0000 -0.0001 -0.0001
44 -0.0007 0.0008 -0.0000 0.0003 0.0006 -0.0001 -0.0002 0.0005
45 0.0001 0.0000 0.0002 -0.0000 -0.0000 0.0000 -0.0000 0.0000
46 -0.0017 0.0026 -0.0004 0.0003 0.0007 -0.0001 -0.0004 0.0007
47 0.0019 0.0003 -0.0004 0.0002 0.0001 -0.0000 0.0002 0.0001
48 -0.0002 -0.0005 -0.0029 -0.0000 -0.0001 0.0000 -0.0001 -0.0000
49 0.1173 -0.1164 0.0059 0.0006 0.0004 -0.0002 -0.0012 -0.0002
50 -0.1164 0.2883 -0.0182 0.0010 -0.0005 -0.0001 0.0020 -0.0010
51 0.0059 -0.0182 0.0298 -0.0002 -0.0001 -0.0008 -0.0004 0.0006
52 0.0006 0.0010 -0.0002 0.2262 0.1305 -0.0279 -0.0105 -0.0062
53 0.0004 -0.0005 -0.0001 0.1305 0.1650 -0.0231 0.0037 -0.0017
54 -0.0002 -0.0001 -0.0008 -0.0279 -0.0231 0.0540 -0.0168 -0.0142
55 -0.0012 0.0020 -0.0004 -0.0105 0.0037 -0.0168 0.1501 -0.0109
56 -0.0002 -0.0010 0.0006 -0.0062 -0.0017 -0.0142 -0.0109 0.0625
57 0.0004 0.0004 -0.0013 0.0062 -0.0004 0.0019 0.1327 -0.0082
58 -0.0012 0.0021 0.0000 -0.0082 0.0079 0.0159 0.0052 -0.0048
59 -0.0004 -0.0012 -0.0007 -0.0057 0.0013 0.0149 -0.0012 -0.0045
60 -0.0002 -0.0007 -0.0010 -0.0031 -0.0006 -0.0034 0.0133 -0.0028
57 58 59 60
1 -0.0038 -0.0031 0.0052 0.0029
2 -0.0015 -0.0027 0.0032 0.0010
3 -0.0006 0.0011 -0.0025 -0.0011
4 0.0001 -0.0009 -0.0007 -0.0000
5 -0.0020 -0.0022 0.0010 0.0025
6 0.0003 0.0006 -0.0001 -0.0003
7 -0.0004 -0.0006 0.0005 0.0002
8 -0.0012 -0.0007 0.0013 0.0012
9 0.0002 0.0003 -0.0002 0.0000
10 -0.0009 -0.0010 0.0005 0.0009
11 -0.0007 0.0002 0.0013 0.0006
12 0.0002 0.0002 -0.0003 0.0000
13 -0.0008 -0.0015 0.0007 0.0009
14 -0.0003 0.0009 0.0004 0.0002
15 -0.0002 0.0006 -0.0000 -0.0004
16 -0.0028 -0.0035 0.0006 0.0032
17 0.0013 0.0027 -0.0001 -0.0018
18 -0.0016 0.0016 -0.0002 -0.0018
19 -0.0003 -0.0003 0.0004 0.0003
20 -0.0003 -0.0002 0.0006 0.0002
21 0.0002 0.0000 -0.0002 0.0001
22 -0.0009 -0.0005 0.0012 0.0007
23 -0.0003 -0.0000 0.0005 0.0003
24 0.0001 0.0001 -0.0002 -0.0000
25 -0.0003 -0.0002 0.0002 0.0002
26 -0.0008 -0.0001 0.0012 0.0006
27 0.0001 0.0001 -0.0001 0.0000
28 0.0005 0.0004 -0.0009 -0.0005
29 -0.0004 -0.0001 0.0001 0.0006
30 0.0003 0.0004 -0.0003 0.0002
31 0.0009 0.0001 -0.0009 -0.0005
32 -0.0008 -0.0004 0.0004 0.0004
33 -0.0007 -0.0003 0.0005 0.0005
34 0.0006 -0.0001 -0.0006 -0.0010
35 -0.0005 -0.0005 -0.0006 0.0003
36 0.0004 0.0002 -0.0007 -0.0005
37 -0.0048 -0.0134 0.0209 0.0012
38 0.0027 0.0036 -0.0239 0.0011
39 -0.0034 0.0087 -0.0210 0.0006
40 -0.1185 -0.1093 0.0215 0.1022
41 0.0023 0.0236 -0.0593 -0.0429
42 -0.2112 0.1017 -0.0397 -0.2347
43 0.0000 -0.0002 -0.0001 0.0000
44 -0.0004 -0.0002 0.0005 0.0003
45 0.0000 0.0001 -0.0001 -0.0000
46 -0.0005 -0.0003 0.0008 0.0004
47 0.0001 0.0002 0.0000 -0.0001
48 -0.0000 0.0001 -0.0001 -0.0001
49 0.0004 -0.0012 -0.0004 -0.0002
50 0.0004 0.0021 -0.0012 -0.0007
51 -0.0013 0.0000 -0.0007 -0.0010
52 0.0062 -0.0082 -0.0057 -0.0031
53 -0.0004 0.0079 0.0013 -0.0006
54 0.0019 0.0159 0.0149 -0.0034
55 0.1327 0.0052 -0.0012 0.0133
56 -0.0082 -0.0048 -0.0045 -0.0028
57 0.2177 -0.0159 0.0010 -0.0156
58 -0.0159 0.1163 -0.0350 -0.1136
59 0.0010 -0.0350 0.0747 0.0494
60 -0.0156 -0.1136 0.0494 0.2406
finite difference derivative dipole; delta = 1.00000000000000002E-002
X vector of derivative dipole (au) [debye/angstrom]
d_dipole_x/ = 0.4751 [ 2.2820]
d_dipole_x/ = 0.2817 [ 1.3532]
d_dipole_x/ = -0.1348 [ -0.6477]
d_dipole_x/ = -0.1727 [ -0.8296]
d_dipole_x/ = -0.1898 [ -0.9119]
d_dipole_x/ = 0.0388 [ 0.1863]
d_dipole_x/ = 0.1090 [ 0.5235]
d_dipole_x/ = 0.1079 [ 0.5183]
d_dipole_x/ = 0.0513 [ 0.2466]
d_dipole_x/ = -0.2921 [ -1.4029]
d_dipole_x/ = -0.1820 [ -0.8741]
d_dipole_x/ = 0.0432 [ 0.2076]
d_dipole_x/ = -0.0609 [ -0.2923]
d_dipole_x/ = 0.0679 [ 0.3260]
d_dipole_x/ = -0.0019 [ -0.0091]
d_dipole_x/ = -0.3632 [ -1.7446]
d_dipole_x/ = -0.0747 [ -0.3588]
d_dipole_x/ = 0.0281 [ 0.1347]
d_dipole_x/ = 1.4909 [ 7.1609]
d_dipole_x/ = 0.1907 [ 0.9157]
d_dipole_x/ = -0.1379 [ -0.6623]
d_dipole_x/ = -1.0582 [ -5.0826]
d_dipole_x/ = -0.1232 [ -0.5919]
d_dipole_x/ = 0.0976 [ 0.4688]
d_dipole_x/ = -0.6690 [ -3.2136]
d_dipole_x/ = 0.2001 [ 0.9611]
d_dipole_x/ = 0.0317 [ 0.1521]
d_dipole_x/ = 1.4167 [ 6.8046]
d_dipole_x/ = -0.1149 [ -0.5521]
d_dipole_x/ = 0.0240 [ 0.1154]
d_dipole_x/ = -0.6351 [ -3.0504]
d_dipole_x/ = 0.1175 [ 0.5645]
d_dipole_x/ = 0.0441 [ 0.2119]
d_dipole_x/ = -0.7034 [ -3.3785]
d_dipole_x/ = -0.0676 [ -0.3249]
d_dipole_x/ = -0.0879 [ -0.4220]
d_dipole_x/ = -0.5663 [ -2.7200]
d_dipole_x/ = -0.2772 [ -1.3315]
d_dipole_x/ = 0.0661 [ 0.3176]
d_dipole_x/ = 0.1400 [ 0.6722]
d_dipole_x/ = 0.0329 [ 0.1581]
d_dipole_x/ = 0.0075 [ 0.0362]
d_dipole_x/ = 0.1061 [ 0.5098]
d_dipole_x/ = 0.0098 [ 0.0473]
d_dipole_x/ = -0.0156 [ -0.0751]
d_dipole_x/ = 0.0968 [ 0.4647]
d_dipole_x/ = -0.0189 [ -0.0910]
d_dipole_x/ = 0.0011 [ 0.0054]
d_dipole_x/ = 0.0395 [ 0.1899]
d_dipole_x/ = -0.0104 [ -0.0501]
d_dipole_x/ = 0.0109 [ 0.0526]
d_dipole_x/ = 0.0136 [ 0.0655]
d_dipole_x/ = 0.0355 [ 0.1707]
d_dipole_x/ = -0.0036 [ -0.0173]
d_dipole_x/ = -0.0125 [ -0.0601]
d_dipole_x/ = -0.0062 [ -0.0297]
d_dipole_x/ = -0.0756 [ -0.3634]
d_dipole_x/ = 0.0091 [ 0.0436]
d_dipole_x/ = 0.0155 [ 0.0746]
d_dipole_x/ = 0.0723 [ 0.3471]
Y vector of derivative dipole (au) [debye/angstrom]
d_dipole_y/ = 0.7975 [ 3.8307]
d_dipole_y/ = 1.0710 [ 5.1441]
d_dipole_y/ = -0.1666 [ -0.8004]
d_dipole_y/ = 0.0304 [ 0.1460]
d_dipole_y/ = -0.3677 [ -1.7660]
d_dipole_y/ = -0.0050 [ -0.0241]
d_dipole_y/ = 0.1689 [ 0.8111]
d_dipole_y/ = -0.1375 [ -0.6607]
d_dipole_y/ = 0.0084 [ 0.0402]
d_dipole_y/ = -0.1889 [ -0.9072]
d_dipole_y/ = -0.3968 [ -1.9061]
d_dipole_y/ = 0.0461 [ 0.2213]
d_dipole_y/ = -0.0600 [ -0.2883]
d_dipole_y/ = 0.2621 [ 1.2589]
d_dipole_y/ = -0.0096 [ -0.0461]
d_dipole_y/ = -0.4882 [ -2.3451]
d_dipole_y/ = -0.2201 [ -1.0570]
d_dipole_y/ = 0.0464 [ 0.2230]
d_dipole_y/ = 0.1501 [ 0.7212]
d_dipole_y/ = 1.5786 [ 7.5821]
d_dipole_y/ = -0.0951 [ -0.4569]
d_dipole_y/ = 0.0600 [ 0.2881]
d_dipole_y/ = -0.6083 [ -2.9219]
d_dipole_y/ = 0.0264 [ 0.1266]
d_dipole_y/ = 0.0135 [ 0.0648]
d_dipole_y/ = -0.9838 [ -4.7252]
d_dipole_y/ = 0.0527 [ 0.2531]
d_dipole_y/ = -0.0826 [ -0.3969]
d_dipole_y/ = 0.8928 [ 4.2881]
d_dipole_y/ = 0.6401 [ 3.0747]
d_dipole_y/ = 0.2297 [ 1.1032]
d_dipole_y/ = -0.6996 [ -3.3603]
d_dipole_y/ = -0.3351 [ -1.6094]
d_dipole_y/ = -0.2172 [ -1.0434]
d_dipole_y/ = -0.5929 [ -2.8478]
d_dipole_y/ = -0.3136 [ -1.5062]
d_dipole_y/ = -0.4493 [ -2.1580]
d_dipole_y/ = -1.5636 [ -7.5105]
d_dipole_y/ = 0.2132 [ 1.0242]
d_dipole_y/ = -0.2710 [ -1.3015]
d_dipole_y/ = 0.9175 [ 4.4070]
d_dipole_y/ = -0.0678 [ -0.3256]
d_dipole_y/ = -0.0247 [ -0.1187]
d_dipole_y/ = 0.1458 [ 0.7004]
d_dipole_y/ = -0.0086 [ -0.0414]
d_dipole_y/ = 0.0232 [ 0.1117]
d_dipole_y/ = 0.0894 [ 0.4292]
d_dipole_y/ = 0.0036 [ 0.0173]
d_dipole_y/ = -0.0224 [ -0.1074]
d_dipole_y/ = 0.0138 [ 0.0661]
d_dipole_y/ = 0.0168 [ 0.0805]
d_dipole_y/ = 0.0006 [ 0.0028]
d_dipole_y/ = 0.0653 [ 0.3137]
d_dipole_y/ = -0.0051 [ -0.0247]
d_dipole_y/ = 0.0502 [ 0.2410]
d_dipole_y/ = 0.0325 [ 0.1562]
d_dipole_y/ = -0.0388 [ -0.1863]
d_dipole_y/ = 0.0585 [ 0.2809]
d_dipole_y/ = 0.0514 [ 0.2467]
d_dipole_y/ = 0.0218 [ 0.1045]
Z vector of derivative dipole (au) [debye/angstrom]
d_dipole_z/ = -0.1211 [ -0.5815]
d_dipole_z/ = -0.1550 [ -0.7447]
d_dipole_z/ = 0.1641 [ 0.7884]
d_dipole_z/