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=72248
bylaska@archive.emsl.pnl.gov:chemdb2/52/80/H4C7N3O6.out-325885-2022-3-15-8:10:13
[1647116109.702340] [t94:259504:0] ucp_worker.c:1719 UCX INFO ep_cfg[0]: tag(self/memory cma/memory dc_mlx5/mlx5_0:1);
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[1647116109.702392] [t94:259521:0] ucp_worker.c:1719 UCX INFO ep_cfg[0]: tag(self/memory cma/memory dc_mlx5/mlx5_0:1);
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[1647116109.704717] [t97:251752:0] ucp_worker.c:1719 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1);
[1647116109.704726] [t97:251749:0] ucp_worker.c:1719 UCX INFO ep_cfg[0]: tag(self/memory cma/memory dc_mlx5/mlx5_0:1);
[1647116109.704623] [t97:251759:0] ucp_worker.c:1719 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1);
[1647116109.704429] [t97:251742:0] ucp_worker.c:1719 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1);
[1647116109.704610] [t97:251756:0] ucp_worker.c:1719 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1);
[1647116109.704472] [t97:251754:0] ucp_worker.c:1719 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1);
[1647116109.704605] [t97:251760:0] ucp_worker.c:1719 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1);
[1647116109.704922] [t97:251764:0] ucp_worker.c:1719 UCX INFO ep_cfg[0]: tag(self/memory cma/memory dc_mlx5/mlx5_0:1);
[1647116109.704546] [t97:251761:0] ucp_worker.c:1719 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1);
[1647116109.704752] [t97:251766:0] ucp_worker.c:1719 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1);
[1647116109.704738] [t97:251772:0] ucp_worker.c:1719 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1);
[1647116109.705056] [t97:251767:0] ucp_worker.c:1719 UCX INFO ep_cfg[0]: tag(self/memory cma/memory dc_mlx5/mlx5_0:1);
[1647116109.705143] [t97:251757:0] ucp_worker.c:1719 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1);
[1647116109.705353] [t97:251764:0] ucp_worker.c:1719 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1);
[1647116109.705537] [t97:251749:0] ucp_worker.c:1719 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1);
[1647116109.705556] [t97:251767:0] ucp_worker.c:1719 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1);
[1647116109.705761] [t97:251748:0] ucp_worker.c:1719 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1);
[1647116109.707434] [t94:259508:0] ucp_worker.c:1719 UCX INFO ep_cfg[0]: tag(self/memory cma/memory dc_mlx5/mlx5_0:1);
[1647116109.707693] [t94:259508:0] ucp_worker.c:1719 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1);
[1647116109.711872] [t97:251750:0] ucp_worker.c:1719 UCX INFO ep_cfg[0]: tag(self/memory cma/memory dc_mlx5/mlx5_0:1);
[1647116109.712297] [t97:251750:0] ucp_worker.c:1719 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1);
[1647116109.721202] [t94:259534:0] ucp_worker.c:1719 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1);
[1647116109.721186] [t94:259536:0] ucp_worker.c:1719 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1);
[1647116109.721226] [t94:259530:0] ucp_worker.c:1719 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1);
[1647116109.721207] [t94:259532:0] ucp_worker.c:1719 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1);
[1647116109.721236] [t94:259533:0] ucp_worker.c:1719 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1);
[1647116109.721462] [t97:251770:0] ucp_worker.c:1719 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1);
[1647116109.721457] [t97:251768:0] ucp_worker.c:1719 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1);
[1647116109.721503] [t97:251765:0] ucp_worker.c:1719 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1);
[1647116109.722828] [t94:259528:0] ucp_worker.c:1719 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1);
[1647116109.722832] [t94:259531:0] ucp_worker.c:1719 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1);
[1647116109.722922] [t94:259519:0] ucp_worker.c:1719 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1);
[1647116109.722992] [t94:259525:0] ucp_worker.c:1719 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1);
[1647116109.722991] [t94:259526:0] ucp_worker.c:1719 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1);
[1647116109.723092] [t94:259513:0] ucp_worker.c:1719 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1);
[1647116109.723175] [t94:259522:0] ucp_worker.c:1719 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1);
[1647116109.723140] [t97:251769:0] ucp_worker.c:1719 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1);
[1647116109.723398] [t94:259535:0] ucp_worker.c:1719 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1);
[1647116109.723169] [t97:251766:0] ucp_worker.c:1719 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1);
[1647116109.723198] [t97:251743:0] ucp_worker.c:1719 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1);
[1647116109.723198] [t97:251749:0] ucp_worker.c:1719 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1);
[1647116109.723517] [t94:259516:0] ucp_worker.c:1719 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1);
[1647116109.723572] [t94:259508:0] ucp_worker.c:1719 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1);
[1647116109.723571] [t94:259510:0] ucp_worker.c:1719 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1);
[1647116109.723378] [t97:251762:0] ucp_worker.c:1719 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1);
[1647116109.723619] [t94:259517:0] ucp_worker.c:1719 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1);
[1647116109.723396] [t97:251761:0] ucp_worker.c:1719 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1);
[1647116109.723464] [t97:251754:0] ucp_worker.c:1719 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1);
[1647116109.723693] [t94:259514:0] ucp_worker.c:1719 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1);
[1647116109.723449] [t97:251772:0] ucp_worker.c:1719 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1);
[1647116109.723453] [t97:251763:0] ucp_worker.c:1719 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1);
[1647116109.724017] [t97:251746:0] ucp_worker.c:1719 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1);
[1647116109.724391] [t94:259521:0] ucp_worker.c:1719 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1);
[1647116109.724391] [t94:259520:0] ucp_worker.c:1719 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1);
[1647116109.724445] [t94:259515:0] ucp_worker.c:1719 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1);
[1647116109.724467] [t94:259529:0] ucp_worker.c:1719 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1);
[1647116109.724474] [t94:259524:0] ucp_worker.c:1719 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1);
[1647116109.724723] [t94:259509:0] ucp_worker.c:1719 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1);
[1647116109.724722] [t94:259523:0] ucp_worker.c:1719 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1);
[1647116109.724721] [t94:259518:0] ucp_worker.c:1719 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1);
[1647116109.724810] [t94:259527:0] ucp_worker.c:1719 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1);
[1647116109.724732] [t97:251747:0] ucp_worker.c:1719 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1);
[1647116109.724882] [t94:259503:0] ucp_worker.c:1719 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1);
[1647116109.724727] [t97:251744:0] ucp_worker.c:1719 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1);
[1647116109.724733] [t97:251748:0] ucp_worker.c:1719 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1);
[1647116109.724769] [t97:251755:0] ucp_worker.c:1719 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1);
[1647116109.724975] [t97:251738:0] ucp_worker.c:1719 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1);
[1647116109.725558] [t94:259501:0] ucp_worker.c:1719 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1);
[1647116109.726148] [t97:251753:0] ucp_worker.c:1719 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1);
[1647116109.726337] [t94:259507:0] ucp_worker.c:1719 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1);
[1647116109.726345] [t94:259512:0] ucp_worker.c:1719 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1);
[1647116109.726316] [t94:259505:0] ucp_worker.c:1719 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1);
[1647116109.726385] [t94:259502:0] ucp_worker.c:1719 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1);
[1647116109.726118] [t97:251757:0] ucp_worker.c:1719 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1);
[1647116109.726197] [t97:251750:0] ucp_worker.c:1719 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1);
[1647116109.726239] [t97:251741:0] ucp_worker.c:1719 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1);
[1647116109.726634] [t94:259504:0] ucp_worker.c:1719 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1);
[1647116109.726196] [t97:251767:0] ucp_worker.c:1719 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1);
[1647116109.726235] [t97:251745:0] ucp_worker.c:1719 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1);
[1647116109.726203] [t97:251752:0] ucp_worker.c:1719 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1);
[1647116109.726203] [t97:251764:0] ucp_worker.c:1719 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1);
[1647116109.726247] [t97:251759:0] ucp_worker.c:1719 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1);
[1647116109.726749] [t94:259511:0] ucp_worker.c:1719 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1);
[1647116109.726224] [t97:251742:0] ucp_worker.c:1719 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1);
[1647116109.726210] [t97:251756:0] ucp_worker.c:1719 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1);
[1647116109.726212] [t97:251760:0] ucp_worker.c:1719 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1);
[1647116109.726208] [t97:251758:0] ucp_worker.c:1719 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1);
[1647116109.726277] [t97:251751:0] ucp_worker.c:1719 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1);
[1647116109.726528] [t97:251739:0] ucp_worker.c:1719 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1);
[1647116109.726526] [t97:251740:0] ucp_worker.c:1719 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1);
[1647116109.726800] [t97:251737:0] ucp_worker.c:1719 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1);
[1647116109.727880] [t94:259506:0] ucp_worker.c:1719 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1);
[1647116109.728093] [t97:251734:0] ucp_worker.c:1719 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1);
argument 1 = /tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H4C7N3O6-tnt-0-/H4C7N3O6.nw
============================== echo of input deck ==============================
permanent_dir /tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H4C7N3O6-tnt-0-
scratch_dir /tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H4C7N3O6-tnt-0-
######################### START NWCHEM INPUT DECK - NWJOB 718025 ########################
#
# queue_nwchem_JobId: 622cf78243e1fb657dd03b5a
# queue_nwchem_restart_count: 0
#
#nwchem_input H4C7N3O6.nw
#nwchem_output H4C7N3O6.out00
#nwchem_done H4C7N3O6.done
#
#mformula = H4C7N3O6
#
#mformula_off
#
#transfer_files *.nw *.xyz *.ion_motion *.emotion *.fei *.cif *.hist *.gr meta_*.dat meta.dat *.meta_gaussians *.cube *_epath *_final_epath POWER_SPECTRUM VELOCITY_SPECTRUM VEL_CORRELATION PAIR_DISTRIBUTION *.dipole_powerspectrum *.dipole_correlation
#bad_files md_xs
#
#curdir ericlaptop:/Projects/SERDP/TNT-0-/pspw4-pbe0-H4C7N3O6-tnt-0-
#
#permdir pspw4-pbe0-H4C7N3O6-tnt-0-
#deletescratch no
#queuesave no
#
#machine etahoma
#cputime 22:05:00
#ncpus 72
#queue
#
# NWChem Input Generation (tnt_submit5) - The current time is Sat Mar 12 11:35:28 2022
# - adding tag osmiles:O=N(=O)c1cc(c([CH2-])c(c1)N(=O)=O)N(=O)=O:osmiles to input deck.
#
# - pubchem_synonyms = ['']
#
# - queue_number = 151724
# - mformula = C7H4N3O6
# - name = O=N(=O)c1cc(c([CH2-])c(c1)N(=O)=O)N(=O)=O
# - smiles = c1([CH2-])c(N(=O)=O)cc(N(=O)=O)cc1(N(=O)=O)
# - csmiles = O=N(=O)c1cc(N(=O)=O)c(c(c1)N(=O)=O)[CH2-]
# - InChI = InChI=1S/C7H4N3O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2-3H,1H2/q-1
# - InChIKey = ADUMRNUHNSSJPO-UHFFFAOYSA-N
# - pubchem_cid = 0
# - pubchem_smiles =
# - pubchem_iupac =
# - pubchem_synonym0 =
# - theory = pspw
# - pspw4 = True
# - paw = False
# - xc = pbe0
# - basis = default
# - basisHZ = default
# - theory_property = pspw
# - property_pspw4 = True
# - property_paw = False
# - xc_property = pbe0
# - basis_property = default
# - basisHZ_property = default
# - type = ovb
# - solvation_type =
# - charge = -1
# - 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
#
#
#
#
#
#
#
title "swnc: ovb theory=pspw xc=pbe0 formula=C7H4N3O6 charge=-1 mult=1"
#machinejob:Shirky
#vtag= osmiles:O=N(=O)c1cc(c([CH2-])c(c1)N(=O)=O)N(=O)=O:osmiles
echo
start pspw-pbe0-151724
memory 1900 mb
charge -1
geometry units angstroms print xyz noautosym
C -0.81400 1.35605 -0.09580
C -1.55683 2.61749 -0.15323
H -1.21612 3.44095 -0.77283
H -2.45859 2.76257 0.43329
C 0.59588 1.31631 -0.10391
N 1.37916 2.54085 -0.15823
O 1.29624 3.21909 -1.18919
O 2.10755 2.77614 0.81295
C 1.32901 0.11682 -0.03835
C 0.63988 -1.09660 0.02154
N 1.38640 -2.36056 0.08499
O 2.62365 -2.29214 0.07322
O 0.73370 -3.40738 0.14664
C -0.75776 -1.11595 0.02173
C -1.45948 0.10377 -0.02898
N -2.91203 0.00442 -0.03767
O -3.52082 0.51727 0.90831
O -3.41809 -0.63650 -0.96712
H 2.41943 0.14473 -0.03513
H -1.30602 -2.05805 0.06061
end
nwpw
cutoff 50.0
mult 1
xc pbe0
lmbfgs
end
nwpw
simulation_cell
boundary_conditions aperiodic
lattice_vectors
-14.300982 24.388107 -1.150510
22.633867 13.240745 -0.669113
0.025983 0.852907 17.756663
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-pbe0-151724.emovecs
orbital 1 lumo-restricted.cube
end
end
task pspw pspw_dplot
# queue_name: serdp :queue_name
# label:nwchem-124.nw NWChem Job #124 curdir=ericlaptop:/Projects/SERDP/TNT-0-/pspw4-pbe0-H4C7N3O6-tnt-0- :label
# ARROWS_PASSWORD:05291999:ARROWS_PASSWORD
######################### END NWCHEM INPUT DECK - NWJOB 718025 ########################
================================================================================
Northwest Computational Chemistry Package (NWChem) 7.0.1
--------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2020
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 = t94.emsl.pnl.gov
program = nwchem
date = Sat Mar 12 12:15:13 2022
compiled = Wed_Feb_09_11:38:16_2022
source = /home/bylaska/nwchem-releases/nwchem
nwchem branch = 7.0.0
nwchem revision = nwchem_on_git-3288-gf7ca63f
ga revision = 5.8.1
use scalapack = T
input = /tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H4C7N3O6-tnt-0-/H4C7N3O6.nw
prefix = pspw-pbe0-151724.
data base = /tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H4C7N3O6-tnt-0-/pspw-pbe0-151724.db
status = startup
nproc = 72
time left = 79492s
Memory information
------------------
heap = 62259196 doubles = 475.0 Mbytes
stack = 62259201 doubles = 475.0 Mbytes
global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack)
total = 249036797 doubles = 1900.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = /tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H4C7N3O6-tnt-0-
0 scratch = /tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H4C7N3O6-tnt-0-
NWChem Input Module
-------------------
swnc: ovb theory=pspw xc=pbe0 formula=C7H4N3O6 charge=-1 mult=1
---------------------------------------------------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
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 -0.66488217 1.12316000 -0.05167870
2 C 6.0000 -1.40771217 2.38460000 -0.10910870
3 H 1.0000 -1.06700217 3.20806000 -0.72870870
4 H 1.0000 -2.30947217 2.52968000 0.47741130
5 C 6.0000 0.74499783 1.08342000 -0.05978870
6 N 7.0000 1.52827783 2.30796000 -0.11410870
7 O 8.0000 1.44535783 2.98620000 -1.14506870
8 O 8.0000 2.25666783 2.54325000 0.85707130
9 C 6.0000 1.47812783 -0.11607000 0.00577130
10 C 6.0000 0.78899783 -1.32949000 0.06566130
11 N 7.0000 1.53551783 -2.59345000 0.12911130
12 O 8.0000 2.77276783 -2.52503000 0.11734130
13 O 8.0000 0.88281783 -3.64027000 0.19076130
14 C 6.0000 -0.60864217 -1.34884000 0.06585130
15 C 6.0000 -1.31036217 -0.12912000 0.01514130
16 N 7.0000 -2.76291217 -0.22847000 0.00645130
17 O 8.0000 -3.37170217 0.28438000 0.95243130
18 O 8.0000 -3.26897217 -0.86939000 -0.92299870
19 H 1.0000 2.56854783 -0.08816000 0.00899130
20 H 1.0000 -1.15690217 -2.29094000 0.10473130
Atomic Mass
-----------
C 12.000000
H 1.007825
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1074.5767679843
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 1.46503
2 Stretch 1 5 1.41046
3 Stretch 1 15 1.41043
4 Stretch 2 3 1.08539
5 Stretch 2 4 1.08546
6 Stretch 5 6 1.45464
7 Stretch 5 9 1.40732
8 Stretch 6 7 1.23684
9 Stretch 6 8 1.23657
10 Stretch 9 10 1.39674
11 Stretch 9 19 1.09078
12 Stretch 10 11 1.46932
13 Stretch 10 14 1.39777
14 Stretch 11 12 1.23920
15 Stretch 11 13 1.23517
16 Stretch 14 15 1.40808
17 Stretch 14 20 1.09071
18 Stretch 15 16 1.45597
19 Stretch 16 17 1.23633
20 Stretch 16 18 1.23724
21 Bend 1 2 3 121.09502
22 Bend 1 2 4 121.00620
23 Bend 1 5 6 120.98034
24 Bend 1 5 9 122.98852
25 Bend 1 15 14 122.86999
26 Bend 1 15 16 121.12286
27 Bend 2 1 5 122.06384
28 Bend 2 1 15 122.29619
29 Bend 3 2 4 117.89382
30 Bend 5 1 15 115.63997
31 Bend 5 6 7 117.17122
32 Bend 5 6 8 116.61740
33 Bend 5 9 10 119.04065
34 Bend 5 9 19 119.94022
35 Bend 6 5 9 116.02270
36 Bend 7 6 8 126.14294
37 Bend 9 10 11 119.90125
38 Bend 9 10 14 120.35596
39 Bend 10 9 19 121.01913
40 Bend 10 11 12 117.34621
41 Bend 10 11 13 117.56351
42 Bend 10 14 15 119.09813
43 Bend 10 14 20 120.96914
44 Bend 11 10 14 119.74279
45 Bend 12 11 13 125.09026
46 Bend 14 15 16 115.99466
47 Bend 15 14 20 119.93273
48 Bend 15 16 17 117.28308
49 Bend 15 16 18 116.60877
50 Bend 17 16 18 126.03500
51 Torsion 1 5 6 7 -65.79436
52 Torsion 1 5 6 8 117.02721
53 Torsion 1 5 9 10 0.79853
54 Torsion 1 5 9 19 -179.21555
55 Torsion 1 15 14 10 0.74191
56 Torsion 1 15 14 20 -179.26945
57 Torsion 1 15 16 17 -63.15026
58 Torsion 1 15 16 18 119.77007
59 Torsion 2 1 5 6 0.55947
60 Torsion 2 1 5 9 179.45986
61 Torsion 2 1 15 14 179.76107
62 Torsion 2 1 15 16 1.09867
63 Torsion 3 2 1 5 38.25554
64 Torsion 3 2 1 15 -141.74030
65 Torsion 4 2 1 5 -140.91677
66 Torsion 4 2 1 15 39.08739
67 Torsion 5 1 15 14 -0.23501
68 Torsion 5 1 15 16 -178.89741
69 Torsion 5 9 10 11 179.75218
70 Torsion 5 9 10 14 -0.25940
71 Torsion 6 5 1 15 -179.44444
72 Torsion 6 5 9 10 179.74944
73 Torsion 6 5 9 19 -0.26464
74 Torsion 7 6 5 9 115.23201
75 Torsion 8 6 5 9 -61.94642
76 Torsion 9 5 1 15 -0.54404
77 Torsion 9 10 11 12 -0.48169
78 Torsion 9 10 11 13 179.47607
79 Torsion 9 10 14 15 -0.47722
80 Torsion 9 10 14 20 179.53427
81 Torsion 10 14 15 16 179.46798
82 Torsion 11 10 9 19 -0.23358
83 Torsion 11 10 14 15 179.51123
84 Torsion 11 10 14 20 -0.47729
85 Torsion 12 11 10 14 179.52982
86 Torsion 13 11 10 14 -0.51243
87 Torsion 14 10 9 19 179.75485
88 Torsion 14 15 16 17 118.09963
89 Torsion 14 15 16 18 -58.98005
90 Torsion 16 15 14 20 -0.54339
XYZ format geometry
-------------------
20
geometry
C -0.66488217 1.12316000 -0.05167870
C -1.40771217 2.38460000 -0.10910870
H -1.06700217 3.20806000 -0.72870870
H -2.30947217 2.52968000 0.47741130
C 0.74499783 1.08342000 -0.05978870
N 1.52827783 2.30796000 -0.11410870
O 1.44535783 2.98620000 -1.14506870
O 2.25666783 2.54325000 0.85707130
C 1.47812783 -0.11607000 0.00577130
C 0.78899783 -1.32949000 0.06566130
N 1.53551783 -2.59345000 0.12911130
O 2.77276783 -2.52503000 0.11734130
O 0.88281783 -3.64027000 0.19076130
C -0.60864217 -1.34884000 0.06585130
C -1.31036217 -0.12912000 0.01514130
N -2.76291217 -0.22847000 0.00645130
O -3.37170217 0.28438000 0.95243130
O -3.26897217 -0.86939000 -0.92299870
H 2.56854783 -0.08816000 0.00899130
H -1.15690217 -2.29094000 0.10473130
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.76851 | 1.46503
3 H | 2 C | 2.05109 | 1.08539
4 H | 2 C | 2.05122 | 1.08546
5 C | 1 C | 2.66539 | 1.41046
6 N | 5 C | 2.74887 | 1.45464
7 O | 6 N | 2.33728 | 1.23684
8 O | 6 N | 2.33678 | 1.23657
9 C | 5 C | 2.65945 | 1.40732
10 C | 9 C | 2.63945 | 1.39674
11 N | 10 C | 2.77662 | 1.46932
12 O | 11 N | 2.34174 | 1.23920
13 O | 11 N | 2.33414 | 1.23517
14 C | 10 C | 2.64141 | 1.39777
15 C | 1 C | 2.66533 | 1.41043
15 C | 14 C | 2.66089 | 1.40808
16 N | 15 C | 2.75138 | 1.45597
17 O | 16 N | 2.33633 | 1.23633
18 O | 16 N | 2.33804 | 1.23724
19 H | 9 C | 2.06128 | 1.09078
20 H | 14 C | 2.06115 | 1.09071
------------------------------------------------------------------------------
number of included internuclear distances: 20
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 C | 5 C | 122.06
2 C | 1 C | 15 C | 122.30
5 C | 1 C | 15 C | 115.64
1 C | 2 C | 3 H | 121.10
1 C | 2 C | 4 H | 121.01
3 H | 2 C | 4 H | 117.89
1 C | 5 C | 6 N | 120.98
1 C | 5 C | 9 C | 122.99
6 N | 5 C | 9 C | 116.02
5 C | 6 N | 7 O | 117.17
5 C | 6 N | 8 O | 116.62
7 O | 6 N | 8 O | 126.14
5 C | 9 C | 10 C | 119.04
5 C | 9 C | 19 H | 119.94
10 C | 9 C | 19 H | 121.02
9 C | 10 C | 11 N | 119.90
9 C | 10 C | 14 C | 120.36
11 N | 10 C | 14 C | 119.74
10 C | 11 N | 12 O | 117.35
10 C | 11 N | 13 O | 117.56
12 O | 11 N | 13 O | 125.09
10 C | 14 C | 15 C | 119.10
10 C | 14 C | 20 H | 120.97
15 C | 14 C | 20 H | 119.93
1 C | 15 C | 14 C | 122.87
1 C | 15 C | 16 N | 121.12
14 C | 15 C | 16 N | 115.99
15 C | 16 N | 17 O | 117.28
15 C | 16 N | 18 O | 116.61
17 O | 16 N | 18 O | 126.03
------------------------------------------------------------------------------
number of included internuclear angles: 30
==============================================================================
Deleted DRIVER restart files
NWChem Geometry Optimization
----------------------------
swnc: ovb theory=pspw xc=pbe0 formula=C7H4N3O6 charge=-1 mult=1
no constraints, skipping 0.000000000000000E+000
maximum gradient threshold (gmax) = 0.000450
rms gradient threshold (grms) = 0.000300
maximum cartesian step threshold (xmax) = 0.001800
rms cartesian step threshold (xrms) = 0.001200
fixed trust radius (trust) = 0.300000
maximum step size to saddle (sadstp) = 0.100000
energy precision (eprec) = 1.0D-07
maximum number of steps (nptopt) = 50
initial hessian option (inhess) = 0
line search option (linopt) = 1
hessian update option (modupd) = 1
saddle point option (modsad) = 0
initial eigen-mode to follow (moddir) = 0
initial variable to follow (vardir) = 0
follow first negative mode (firstneg) = T
apply conjugacy (opcg) = F
source of zmatrix = autoz
-------------------
Energy Minimization
-------------------
Names of Z-matrix variables
1 2 3 4 5
6 7 8 9 10
11 12 13 14 15
16 17 18 19 20
21 22 23 24 25
26 27 28 29 30
31 32 33 34 35
36 37 38 39 40
41 42 43 44 45
46 47 48 49 50
51 52 53 54 55
56 57 58 59 60
61 62 63 64 65
66 67 68 69 70
71 72 73 74 75
76 77 78 79 80
81 82 83 84 85
86 87 88 89 90
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 -0.66488217 1.12316000 -0.05167870
2 C 6.0000 -1.40771217 2.38460000 -0.10910870
3 H 1.0000 -1.06700217 3.20806000 -0.72870870
4 H 1.0000 -2.30947217 2.52968000 0.47741130
5 C 6.0000 0.74499783 1.08342000 -0.05978870
6 N 7.0000 1.52827783 2.30796000 -0.11410870
7 O 8.0000 1.44535783 2.98620000 -1.14506870
8 O 8.0000 2.25666783 2.54325000 0.85707130
9 C 6.0000 1.47812783 -0.11607000 0.00577130
10 C 6.0000 0.78899783 -1.32949000 0.06566130
11 N 7.0000 1.53551783 -2.59345000 0.12911130
12 O 8.0000 2.77276783 -2.52503000 0.11734130
13 O 8.0000 0.88281783 -3.64027000 0.19076130
14 C 6.0000 -0.60864217 -1.34884000 0.06585130
15 C 6.0000 -1.31036217 -0.12912000 0.01514130
16 N 7.0000 -2.76291217 -0.22847000 0.00645130
17 O 8.0000 -3.37170217 0.28438000 0.95243130
18 O 8.0000 -3.26897217 -0.86939000 -0.92299870
19 H 1.0000 2.56854783 -0.08816000 0.00899130
20 H 1.0000 -1.15690217 -2.29094000 0.10473130
Atomic Mass
-----------
C 12.000000
H 1.007825
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1074.5767679843
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 -0.0000000000 0.0000000000
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Sat Mar 12 12:15:13 2022 <<<
================ input data ========================
library name resolved from: compiled reference
NWCHEM_NWPW_LIBRARY set to: <
/home/bylaska/nwchem-releases/nwchem/src/nwpw/libraryps/>
Generating 1d pseudopotential for C
Generated formatted_filename:
/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H4C7N3O6-tnt-0-/C.vpp
library name resolved from: compiled reference
NWCHEM_NWPW_LIBRARY set to: <
/home/bylaska/nwchem-releases/nwchem/src/nwpw/libraryps/>
Generating 1d pseudopotential for H
Generated formatted_filename:
/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H4C7N3O6-tnt-0-/H.vpp
library name resolved from: compiled reference
NWCHEM_NWPW_LIBRARY set to: <
/home/bylaska/nwchem-releases/nwchem/src/nwpw/libraryps/>
Generating 1d pseudopotential for N
Generated formatted_filename:
/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H4C7N3O6-tnt-0-/N.vpp
library name resolved from: compiled reference
NWCHEM_NWPW_LIBRARY set to: <
/home/bylaska/nwchem-releases/nwchem/src/nwpw/libraryps/>
Generating 1d pseudopotential for O
Generated formatted_filename:
/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H4C7N3O6-tnt-0-/O.vpp
random planewave guess, initial psi:
pspw-pbe0-151724.movecs
- spin, nalpha, nbeta: 1 42
0
input psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H4C7N3O6-tnt-0-/pspw-pbe0-151724.movecs
Warning - K.S. orbitals are not orthonormal. Applying Gram-Schmidt orthonormalization.
- exact norm=0.420000E+02 norm=0.269192E+02 corrected norm=0.420000E+02 (error=0.150808E+02)
number of processors used: 72
processor grid : 36 x 2
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE0 (White and Bird) parameterization
- HFX relaxed
- HFX restricted orbitals : 1 2 3 4 5 6 7 8 9 10
- HFX restricted orbitals : 11 12 13 14 15 16 17 18 19 20
- HFX restricted orbitals : 21 22 23 24 25 26 27 28 29 30
- HFX restricted orbitals : 31 32 33 34 35 36 37 38 39 40
- HFX restricted orbitals : 41 42
- HFX free-space coulomb solver
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
elements involved in the cluster:
1: 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: 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
3: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
total charge: -1.000
atomic composition:
C : 7 H : 4 N : 3 O : 6
number of electrons: spin up= 42 ( 21 per task) down= 42 ( 21 per task) (Fourier space)
number of orbitals : spin up= 42 ( 21 per task) down= 42 ( 21 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -14.301 24.388 -1.151 >
a2=< 22.634 13.241 -0.669 >
a3=< 0.026 0.853 17.757 >
reciprocal: b1=< -0.112 0.191 -0.009 >
b2=< 0.207 0.121 -0.006 >
b3=< 0.001 0.017 0.353 >
lattice: a= 28.295 b= 26.231 c= 17.777
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 13194.4
density cutoff= 25.000 fft= 70x 60x 42( 39325 waves 1092 per task)
wavefnc cutoff= 12.500 fft= 70x 60x 42( 13939 waves 387 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 Sat Mar 12 12:15:15 2022 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
- 15 steepest descent iterations performed
10 -0.1575573818E+03 -0.19429E+01 0.17415E+02
- 10 steepest descent iterations performed
20 -0.1628511093E+03 -0.10009E+00 0.21500E+00
- 10 steepest descent iterations performed
30 -0.1632583525E+03 -0.20957E-01 0.30859E-01
- 10 steepest descent iterations performed
40 -0.1634246949E+03 -0.11040E-01 0.92959E-02
- 10 steepest descent iterations performed
50 -0.1634699251E+03 -0.63653E-03 0.12195E-02
60 -0.1634743460E+03 -0.12216E-03 0.19550E-03
70 -0.1634746621E+03 -0.73276E-05 0.13882E-04
80 -0.1634746759E+03 -0.15603E-06 0.40372E-06
90 -0.1634746761E+03 -0.80767E-07 0.20637E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Mar 12 12:19:59 2022 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1634746761E+03 ( -0.81737E+01/ion)
total orbital energy: -0.4156456812E+02 ( -0.98963E+00/electron)
hartree energy : 0.6935412391E+03 ( 0.16513E+02/electron)
exc-corr energy : -0.3174060354E+02 ( -0.75573E+00/electron)
HF exchange energy : -0.9408940682E+01 ( -0.22402E+00/electron)
ion-ion energy : 0.5527570310E+03 ( 0.27638E+02/ion)
kinetic (planewave) : 0.1040745114E+03 ( 0.24780E+01/electron)
V_local (planewave) : -0.1474938544E+04 ( -0.35118E+02/electron)
V_nl (planewave) : 0.2240630340E+01 ( 0.53348E-01/electron)
V_Coul (planewave) : 0.1387082478E+04 ( 0.33026E+02/electron)
V_xc. (planewave) : -0.4120576289E+02 ( -0.98109E+00/electron)
K.S. HFX energy : -0.1881788136E+02 ( -0.44804E+00/electron)
Virial Coefficient : -0.1218561552E+01
orbital energies:
-0.5064734E-01 ( -1.378eV)
-0.1516459E+00 ( -4.127eV)
-0.1701481E+00 ( -4.630eV)
-0.1742039E+00 ( -4.740eV)
-0.1928032E+00 ( -5.246eV)
-0.1936656E+00 ( -5.270eV)
-0.1948739E+00 ( -5.303eV)
-0.1980105E+00 ( -5.388eV)
-0.2057763E+00 ( -5.600eV)
-0.2081461E+00 ( -5.664eV)
-0.2094669E+00 ( -5.700eV)
-0.2168697E+00 ( -5.901eV)
-0.2700709E+00 ( -7.349eV)
-0.2793226E+00 ( -7.601eV)
-0.3006430E+00 ( -8.181eV)
-0.3110815E+00 ( -8.465eV)
-0.3583597E+00 ( -9.752eV)
-0.3739417E+00 ( -10.176eV)
-0.4060647E+00 ( -11.050eV)
-0.4116986E+00 ( -11.203eV)
-0.4242270E+00 ( -11.544eV)
-0.4370585E+00 ( -11.893eV)
-0.4396228E+00 ( -11.963eV)
-0.4463156E+00 ( -12.145eV)
-0.4477783E+00 ( -12.185eV)
-0.4585397E+00 ( -12.478eV)
-0.4915349E+00 ( -13.375eV)
-0.5136322E+00 ( -13.977eV)
-0.5336372E+00 ( -14.521eV)
-0.5532776E+00 ( -15.056eV)
-0.6303996E+00 ( -17.154eV)
-0.6512467E+00 ( -17.721eV)
-0.6729918E+00 ( -18.313eV)
-0.7558813E+00 ( -20.569eV)
-0.7626789E+00 ( -20.754eV)
-0.8212010E+00 ( -22.346eV)
-0.1056815E+01 ( -28.758eV)
-0.1068729E+01 ( -29.082eV)
-0.1070393E+01 ( -29.127eV)
-0.1215191E+01 ( -33.067eV)
-0.1226081E+01 ( -33.364eV)
-0.1227611E+01 ( -33.405eV)
Total PSPW energy : -0.1634746761E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( -0.0043, 0.0068, -0.0004 )
spin down ( -0.0043, 0.0068, -0.0004 )
total ( -0.0043, 0.0068, -0.0004 )
ionic ( -0.0017, 0.0031, -0.0001 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.2158, -0.3213, 0.0235 ) au
|mu| = 0.3878 au, 0.9856 Debye
output psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H4C7N3O6-tnt-0-/pspw-pbe0-151724.movecs
== Timing ==
cputime in seconds
prologue : 0.177505E+01
main loop : 0.283456E+03
epilogue : 0.342076E+00
total : 0.285573E+03
cputime/step: 0.119099E+01 ( 238 evalulations, 82 linesearches)
Time spent doing total step percent
total time : 0.285638E+03 0.120016E+01 100.0 %
i/o time : 0.126442E+01 0.531267E-02 0.4 %
FFTs : 0.264207E+03 0.111011E+01 92.5 %
dot products : 0.337869E+01 0.141962E-01 1.2 %
geodesic : 0.101864E+01 0.428000E-02 0.4 %
ffm_dgemm : 0.409108E+00 0.171894E-02 0.1 %
fmf_dgemm : 0.537129E+00 0.225685E-02 0.2 %
mmm_dgemm : 0.171652E-01 0.721229E-04 0.0 %
m_diagonalize : 0.192669E-01 0.809532E-04 0.0 %
exchange correlation : 0.614403E+00 0.258153E-02 0.2 %
local pseudopotentials : 0.129716E-01 0.545024E-04 0.0 %
non-local pseudopotentials : 0.137646E+00 0.578345E-03 0.0 %
structure factors : 0.944869E-02 0.397004E-04 0.0 %
phase factors : 0.217420E-04 0.913529E-07 0.0 %
masking and packing : 0.604365E+00 0.253935E-02 0.2 %
queue fft : 0.238448E+01 0.100188E-01 0.8 %
queue fft (serial) : 0.775101E+00 0.325673E-02 0.3 %
queue fft (message passing): 0.157162E+01 0.660345E-02 0.6 %
HFX potential : 0.277718E+03 0.116688E+01 97.2 %
non-local psp FFM : 0.101187E+00 0.425155E-03 0.0 %
non-local psp FMF : 0.198617E-01 0.834526E-04 0.0 %
non-local psp FFM A : 0.636264E-02 0.267338E-04 0.0 %
non-local psp FFM B : 0.491191E-01 0.206383E-03 0.0 %
== HFX Counters ==
HFX Evalulations = 238
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Mar 12 12:19:59 2022 <<<
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Sat Mar 12 12:19:59 2022 <<<
================ input data ========================
pseudopotential is not correctly formatted:
C.vpp
Generated formatted_filename:
/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H4C7N3O6-tnt-0-/C.vpp
pseudopotential is not correctly formatted:
H.vpp
Generated formatted_filename:
/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H4C7N3O6-tnt-0-/H.vpp
pseudopotential is not correctly formatted:
N.vpp
Generated formatted_filename:
/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H4C7N3O6-tnt-0-/N.vpp
pseudopotential is not correctly formatted:
O.vpp
Generated formatted_filename:
/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H4C7N3O6-tnt-0-/O.vpp
Error reading psi - bad grid
nfft : 70 60 42
ngrid: 96 84 60
Error reading psi - bad grid
nfft : 70 60 42
ngrid: 96 84 60
Error reading psi - bad grid
Grid is being converted:
------------------------
To turn off automatic grid conversion:
set nwpw:psi_nogrid .false.
old_filename: pspw-pbe0-151724.movecs
new_filename: pspw-pbe0-151724.movecs
converting : 70x 60x 42 --> 96x 84x 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
converting .... psi: 38 spin: 1
converting .... psi: 39 spin: 1
converting .... psi: 40 spin: 1
converting .... psi: 41 spin: 1
converting .... psi: 42 spin: 1
input psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H4C7N3O6-tnt-0-/pspw-pbe0-151724.movecs
number of processors used: 72
processor grid : 36 x 2
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE0 (White and Bird) parameterization
- HFX relaxed
- HFX restricted orbitals : 1 2 3 4 5 6 7 8 9 10
- HFX restricted orbitals : 11 12 13 14 15 16 17 18 19 20
- HFX restricted orbitals : 21 22 23 24 25 26 27 28 29 30
- HFX restricted orbitals : 31 32 33 34 35 36 37 38 39 40
- HFX restricted orbitals : 41 42
- HFX free-space coulomb solver
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
elements involved in the cluster:
1: 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: 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
3: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
total charge: -1.000
atomic composition:
C : 7 H : 4 N : 3 O : 6
number of electrons: spin up= 42 ( 21 per task) down= 42 ( 21 per task) (Fourier space)
number of orbitals : spin up= 42 ( 21 per task) down= 42 ( 21 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -14.301 24.388 -1.151 >
a2=< 22.634 13.241 -0.669 >
a3=< 0.026 0.853 17.757 >
reciprocal: b1=< -0.112 0.191 -0.009 >
b2=< 0.207 0.121 -0.006 >
b3=< 0.001 0.017 0.353 >
lattice: a= 28.295 b= 26.231 c= 17.777
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 13194.4
density cutoff= 50.000 fft= 96x 84x 60( 111423 waves 3095 per task)
wavefnc cutoff= 25.000 fft= 96x 84x 60( 39325 waves 1092 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 Sat Mar 12 12:20:05 2022 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1673937190E+03 -0.12518E-02 0.39644E+00
- 10 steepest descent iterations performed
20 -0.1673960999E+03 -0.27277E-04 0.90096E-04
30 -0.1673963133E+03 -0.88894E-05 0.15727E-04
40 -0.1673963490E+03 -0.15498E-05 0.16644E-05
50 -0.1673963560E+03 -0.30506E-06 0.43752E-06
60 -0.1673963567E+03 -0.99774E-07 0.11101E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Mar 12 12:29:36 2022 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1673963567E+03 ( -0.83698E+01/ion)
total orbital energy: -0.4079889914E+02 ( -0.97140E+00/electron)
hartree energy : 0.6986128342E+03 ( 0.16634E+02/electron)
exc-corr energy : -0.3238968889E+02 ( -0.77118E+00/electron)
HF exchange energy : -0.9589045334E+01 ( -0.22831E+00/electron)
ion-ion energy : 0.5527570310E+03 ( 0.27638E+02/ion)
kinetic (planewave) : 0.1157591328E+03 ( 0.27562E+01/electron)
V_local (planewave) : -0.1487743363E+04 ( -0.35422E+02/electron)
V_nl (planewave) : -0.4803257544E+01 ( -0.11436E+00/electron)
V_Coul (planewave) : 0.1397225668E+04 ( 0.33267E+02/electron)
V_xc. (planewave) : -0.4205898921E+02 ( -0.10014E+01/electron)
K.S. HFX energy : -0.1917809067E+02 ( -0.45662E+00/electron)
Virial Coefficient : -0.1186774105E+01
orbital energies:
-0.6406481E-01 ( -1.743eV)
-0.1704866E+00 ( -4.639eV)
-0.1861593E+00 ( -5.066eV)
-0.1924670E+00 ( -5.237eV)
-0.2068074E+00 ( -5.628eV)
-0.2106561E+00 ( -5.732eV)
-0.2144440E+00 ( -5.835eV)
-0.2152523E+00 ( -5.857eV)
-0.2250355E+00 ( -6.124eV)
-0.2270963E+00 ( -6.180eV)
-0.2280043E+00 ( -6.204eV)
-0.2345326E+00 ( -6.382eV)
-0.2810231E+00 ( -7.647eV)
-0.2906230E+00 ( -7.908eV)
-0.3104892E+00 ( -8.449eV)
-0.3206477E+00 ( -8.725eV)
-0.3682180E+00 ( -10.020eV)
-0.3819356E+00 ( -10.393eV)
-0.4100099E+00 ( -11.157eV)
-0.4153415E+00 ( -11.302eV)
-0.4279244E+00 ( -11.645eV)
-0.4310371E+00 ( -11.729eV)
-0.4336906E+00 ( -11.801eV)
-0.4360830E+00 ( -11.867eV)
-0.4461559E+00 ( -12.141eV)
-0.4633917E+00 ( -12.610eV)
-0.4735842E+00 ( -12.887eV)
-0.5003290E+00 ( -13.615eV)
-0.5095477E+00 ( -13.866eV)
-0.5411658E+00 ( -14.726eV)
-0.6174344E+00 ( -16.801eV)
-0.6314216E+00 ( -17.182eV)
-0.6475788E+00 ( -17.622eV)
-0.7403351E+00 ( -20.146eV)
-0.7455621E+00 ( -20.288eV)
-0.8183956E+00 ( -22.270eV)
-0.9645390E+00 ( -26.247eV)
-0.9838306E+00 ( -26.772eV)
-0.9860753E+00 ( -26.833eV)
-0.1136411E+01 ( -30.924eV)
-0.1154726E+01 ( -31.422eV)
-0.1156937E+01 ( -31.482eV)
Total PSPW energy : -0.1673963567E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( -0.0021, 0.0028, -0.0002 )
spin down ( -0.0021, 0.0028, -0.0002 )
total ( -0.0021, 0.0028, -0.0002 )
ionic ( -0.0017, 0.0031, -0.0001 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.0310, 0.0204, 0.0071 ) au
|mu| = 0.0378 au, 0.0961 Debye
output psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H4C7N3O6-tnt-0-/pspw-pbe0-151724.movecs
== Timing ==
cputime in seconds
prologue : 0.594916E+01
main loop : 0.571629E+03
epilogue : 0.694571E+00
total : 0.578273E+03
cputime/step: 0.436358E+01 ( 131 evalulations, 54 linesearches)
Time spent doing total step percent
total time : 0.578280E+03 0.441435E+01 100.0 %
i/o time : 0.317133E+01 0.242086E-01 0.5 %
FFTs : 0.539068E+03 0.411502E+01 93.2 %
dot products : 0.486292E+01 0.371215E-01 0.8 %
geodesic : 0.139434E+01 0.106438E-01 0.2 %
ffm_dgemm : 0.487962E+00 0.372490E-02 0.1 %
fmf_dgemm : 0.102518E+01 0.782577E-02 0.2 %
mmm_dgemm : 0.108514E-01 0.828355E-04 0.0 %
m_diagonalize : 0.137855E-01 0.105233E-03 0.0 %
exchange correlation : 0.606757E+00 0.463173E-02 0.1 %
local pseudopotentials : 0.316272E-02 0.241429E-04 0.0 %
non-local pseudopotentials : 0.156103E+00 0.119163E-02 0.0 %
structure factors : 0.153215E-01 0.116958E-03 0.0 %
phase factors : 0.529430E-04 0.404145E-06 0.0 %
masking and packing : 0.486253E+00 0.371185E-02 0.1 %
queue fft : 0.240610E+01 0.183671E-01 0.4 %
queue fft (serial) : 0.902775E+00 0.689141E-02 0.2 %
queue fft (message passing): 0.145237E+01 0.110868E-01 0.3 %
HFX potential : 0.564719E+03 0.431083E+01 97.7 %
non-local psp FFM : 0.106659E+00 0.814189E-03 0.0 %
non-local psp FMF : 0.293371E-01 0.223948E-03 0.0 %
non-local psp FFM A : 0.126260E-01 0.963818E-04 0.0 %
non-local psp FFM B : 0.604691E-01 0.461596E-03 0.0 %
== HFX Counters ==
HFX Evalulations = 131
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Mar 12 12:29:37 2022 <<<
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Sat Mar 12 12:29:37 2022 <<<
================ input data ========================
pseudopotential is not correctly formatted:
C.vpp
Generated formatted_filename:
/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H4C7N3O6-tnt-0-/C.vpp
pseudopotential is not correctly formatted:
H.vpp
Generated formatted_filename:
/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H4C7N3O6-tnt-0-/H.vpp
pseudopotential is not correctly formatted:
N.vpp
Generated formatted_filename:
/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H4C7N3O6-tnt-0-/N.vpp
pseudopotential is not correctly formatted:
O.vpp
Generated formatted_filename:
/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H4C7N3O6-tnt-0-/O.vpp
Error reading psi - bad grid
nfft : 96 84 60
ngrid: 112 108 70
Error reading psi - bad grid
nfft : 96 84 60
ngrid: 112 108 70
Error reading psi - bad grid
Grid is being converted:
------------------------
To turn off automatic grid conversion:
set nwpw:psi_nogrid .false.
old_filename: pspw-pbe0-151724.movecs
new_filename: pspw-pbe0-151724.movecs
converting : 96x 84x 60 --> 112x108x 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
converting .... psi: 38 spin: 1
converting .... psi: 39 spin: 1
converting .... psi: 40 spin: 1
converting .... psi: 41 spin: 1
converting .... psi: 42 spin: 1
input psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H4C7N3O6-tnt-0-/pspw-pbe0-151724.movecs
number of processors used: 72
processor grid : 36 x 2
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE0 (White and Bird) parameterization
- HFX relaxed
- HFX restricted orbitals : 1 2 3 4 5 6 7 8 9 10
- HFX restricted orbitals : 11 12 13 14 15 16 17 18 19 20
- HFX restricted orbitals : 21 22 23 24 25 26 27 28 29 30
- HFX restricted orbitals : 31 32 33 34 35 36 37 38 39 40
- HFX restricted orbitals : 41 42
- HFX free-space coulomb solver
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
elements involved in the cluster:
1: 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: 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
3: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
total charge: -1.000
atomic composition:
C : 7 H : 4 N : 3 O : 6
number of electrons: spin up= 42 ( 21 per task) down= 42 ( 21 per task) (Fourier space)
number of orbitals : spin up= 42 ( 21 per task) down= 42 ( 21 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -14.301 24.388 -1.151 >
a2=< 22.634 13.241 -0.669 >
a3=< 0.026 0.853 17.757 >
reciprocal: b1=< -0.112 0.191 -0.009 >
b2=< 0.207 0.121 -0.006 >
b3=< 0.001 0.017 0.353 >
lattice: a= 28.295 b= 26.231 c= 17.777
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 13194.4
density cutoff= 75.000 fft=112x108x 70( 204673 waves 5685 per task)
wavefnc cutoff= 37.500 fft=112x108x 70( 72371 waves 2010 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 Sat Mar 12 12:29:46 2022 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1675076456E+03 -0.82259E-05 0.16128E-02
20 -0.1675076635E+03 -0.35689E-06 0.42055E-06
30 -0.1675076644E+03 -0.85128E-07 0.11926E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Mar 12 12:38:54 2022 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1675076644E+03 ( -0.83754E+01/ion)
total orbital energy: -0.4069337254E+02 ( -0.96889E+00/electron)
hartree energy : 0.6988368086E+03 ( 0.16639E+02/electron)
exc-corr energy : -0.3240711827E+02 ( -0.77160E+00/electron)
HF exchange energy : -0.9594832176E+01 ( -0.22845E+00/electron)
ion-ion energy : 0.5527570310E+03 ( 0.27638E+02/ion)
kinetic (planewave) : 0.1161395885E+03 ( 0.27652E+01/electron)
V_local (planewave) : -0.1488162020E+04 ( -0.35432E+02/electron)
V_nl (planewave) : -0.5077121987E+01 ( -0.12088E+00/electron)
V_Coul (planewave) : 0.1397673617E+04 ( 0.33278E+02/electron)
V_xc. (planewave) : -0.4207777179E+02 ( -0.10019E+01/electron)
K.S. HFX energy : -0.1918966435E+02 ( -0.45690E+00/electron)
Virial Coefficient : -0.1185153990E+01
orbital energies:
-0.6332725E-01 ( -1.723eV)
-0.1699204E+00 ( -4.624eV)
-0.1855068E+00 ( -5.048eV)
-0.1916394E+00 ( -5.215eV)
-0.2060268E+00 ( -5.606eV)
-0.2099154E+00 ( -5.712eV)
-0.2137178E+00 ( -5.816eV)
-0.2145051E+00 ( -5.837eV)
-0.2242512E+00 ( -6.102eV)
-0.2262600E+00 ( -6.157eV)
-0.2271885E+00 ( -6.182eV)
-0.2337378E+00 ( -6.360eV)
-0.2804157E+00 ( -7.631eV)
-0.2899988E+00 ( -7.891eV)
-0.3098385E+00 ( -8.431eV)
-0.3200682E+00 ( -8.710eV)
-0.3674791E+00 ( -10.000eV)
-0.3811290E+00 ( -10.371eV)
-0.4089313E+00 ( -11.128eV)
-0.4145196E+00 ( -11.280eV)
-0.4270383E+00 ( -11.620eV)
-0.4301479E+00 ( -11.705eV)
-0.4324906E+00 ( -11.769eV)
-0.4348782E+00 ( -11.834eV)
-0.4452169E+00 ( -12.115eV)
-0.4624047E+00 ( -12.583eV)
-0.4721542E+00 ( -12.848eV)
-0.4988147E+00 ( -13.574eV)
-0.5078954E+00 ( -13.821eV)
-0.5397210E+00 ( -14.687eV)
-0.6159694E+00 ( -16.762eV)
-0.6297477E+00 ( -17.136eV)
-0.6459705E+00 ( -17.578eV)
-0.7386850E+00 ( -20.101eV)
-0.7439249E+00 ( -20.243eV)
-0.8167827E+00 ( -22.226eV)
-0.9616426E+00 ( -26.168eV)
-0.9810086E+00 ( -26.695eV)
-0.9832219E+00 ( -26.755eV)
-0.1133881E+01 ( -30.855eV)
-0.1152281E+01 ( -31.355eV)
-0.1154433E+01 ( -31.414eV)
Total PSPW energy : -0.1675076644E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( -0.0021, 0.0028, -0.0002 )
spin down ( -0.0021, 0.0028, -0.0002 )
total ( -0.0021, 0.0028, -0.0002 )
ionic ( -0.0017, 0.0031, -0.0001 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.0295, 0.0211, 0.0069 ) au
|mu| = 0.0369 au, 0.0938 Debye
output psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H4C7N3O6-tnt-0-/pspw-pbe0-151724.movecs
== Timing ==
cputime in seconds
prologue : 0.901554E+01
main loop : 0.548227E+03
epilogue : 0.111032E+01
total : 0.558353E+03
cputime/step: 0.913712E+01 ( 60 evalulations, 26 linesearches)
Time spent doing total step percent
total time : 0.558355E+03 0.930592E+01 100.0 %
i/o time : 0.390460E+01 0.650767E-01 0.7 %
FFTs : 0.514601E+03 0.857669E+01 92.2 %
dot products : 0.484322E+01 0.807203E-01 0.9 %
geodesic : 0.122009E+01 0.203349E-01 0.2 %
ffm_dgemm : 0.367032E+00 0.611721E-02 0.1 %
fmf_dgemm : 0.986116E+00 0.164353E-01 0.2 %
mmm_dgemm : 0.560635E-02 0.934391E-04 0.0 %
m_diagonalize : 0.676759E-02 0.112793E-03 0.0 %
exchange correlation : 0.479703E+00 0.799506E-02 0.1 %
local pseudopotentials : 0.603668E-02 0.100611E-03 0.0 %
non-local pseudopotentials : 0.137613E+00 0.229354E-02 0.0 %
structure factors : 0.120364E-01 0.200606E-03 0.0 %
phase factors : 0.631760E-04 0.105293E-05 0.0 %
masking and packing : 0.327491E+00 0.545819E-02 0.1 %
queue fft : 0.209688E+01 0.349481E-01 0.4 %
queue fft (serial) : 0.872233E+00 0.145372E-01 0.2 %
queue fft (message passing): 0.117720E+01 0.196201E-01 0.2 %
HFX potential : 0.542169E+03 0.903615E+01 97.1 %
non-local psp FFM : 0.887170E-01 0.147862E-02 0.0 %
non-local psp FMF : 0.319435E-01 0.532391E-03 0.0 %
non-local psp FFM A : 0.137103E-01 0.228504E-03 0.0 %
non-local psp FFM B : 0.498144E-01 0.830241E-03 0.0 %
== HFX Counters ==
HFX Evalulations = 60
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Mar 12 12:38:56 2022 <<<
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Sat Mar 12 12:38:56 2022 <<<
================ input data ========================
pseudopotential is not correctly formatted:
C.vpp
Generated formatted_filename:
/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H4C7N3O6-tnt-0-/C.vpp
pseudopotential is not correctly formatted:
H.vpp
Generated formatted_filename:
/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H4C7N3O6-tnt-0-/H.vpp
pseudopotential is not correctly formatted:
N.vpp
Generated formatted_filename:
/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H4C7N3O6-tnt-0-/N.vpp
pseudopotential is not correctly formatted:
O.vpp
Generated formatted_filename:
/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H4C7N3O6-tnt-0-/O.vpp
Error reading psi - bad grid
nfft : 112 108 70
ngrid: 128 120 84
Error reading psi - bad grid
nfft : 112 108 70
ngrid: 128 120 84
Error reading psi - bad grid
Grid is being converted:
------------------------
To turn off automatic grid conversion:
set nwpw:psi_nogrid .false.
old_filename: pspw-pbe0-151724.movecs
new_filename: pspw-pbe0-151724.movecs
converting : 112x108x 70 --> 128x120x 84
converting .... psi: 1 spin: 1
converting .... psi: 2 spin: 1
converting .... psi: 3 spin: 1
converting .... psi: 4 spin: 1
converting .... psi: 5 spin: 1
converting .... psi: 6 spin: 1
converting .... psi: 7 spin: 1
converting .... psi: 8 spin: 1
converting .... psi: 9 spin: 1
converting .... psi: 10 spin: 1
converting .... psi: 11 spin: 1
converting .... psi: 12 spin: 1
converting .... psi: 13 spin: 1
converting .... psi: 14 spin: 1
converting .... psi: 15 spin: 1
converting .... psi: 16 spin: 1
converting .... psi: 17 spin: 1
converting .... psi: 18 spin: 1
converting .... psi: 19 spin: 1
converting .... psi: 20 spin: 1
converting .... psi: 21 spin: 1
converting .... psi: 22 spin: 1
converting .... psi: 23 spin: 1
converting .... psi: 24 spin: 1
converting .... psi: 25 spin: 1
converting .... psi: 26 spin: 1
converting .... psi: 27 spin: 1
converting .... psi: 28 spin: 1
converting .... psi: 29 spin: 1
converting .... psi: 30 spin: 1
converting .... psi: 31 spin: 1
converting .... psi: 32 spin: 1
converting .... psi: 33 spin: 1
converting .... psi: 34 spin: 1
converting .... psi: 35 spin: 1
converting .... psi: 36 spin: 1
converting .... psi: 37 spin: 1
converting .... psi: 38 spin: 1
converting .... psi: 39 spin: 1
converting .... psi: 40 spin: 1
converting .... psi: 41 spin: 1
converting .... psi: 42 spin: 1
input psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H4C7N3O6-tnt-0-/pspw-pbe0-151724.movecs
number of processors used: 72
processor grid : 72 x 1
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE0 (White and Bird) parameterization
- HFX relaxed
- HFX restricted orbitals : 1 2 3 4 5 6 7 8 9 10
- HFX restricted orbitals : 11 12 13 14 15 16 17 18 19 20
- HFX restricted orbitals : 21 22 23 24 25 26 27 28 29 30
- HFX restricted orbitals : 31 32 33 34 35 36 37 38 39 40
- HFX restricted orbitals : 41 42
- HFX free-space coulomb solver
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
elements involved in the cluster:
1: 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: 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
3: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
total charge: -1.000
atomic composition:
C : 7 H : 4 N : 3 O : 6
number of electrons: spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
number of orbitals : spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -14.301 24.388 -1.151 >
a2=< 22.634 13.241 -0.669 >
a3=< 0.026 0.853 17.757 >
reciprocal: b1=< -0.112 0.191 -0.009 >
b2=< 0.207 0.121 -0.006 >
b3=< 0.001 0.017 0.353 >
lattice: a= 28.295 b= 26.231 c= 17.777
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 13194.4
density cutoff=100.000 fft=128x120x 84( 315057 waves 4375 per task)
wavefnc cutoff= 50.000 fft=128x120x 84( 111423 waves 1547 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 Sat Mar 12 12:39:10 2022 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1675864992E+03 -0.15863E-05 0.15082E-02
20 -0.1675865025E+03 -0.91155E-07 0.65646E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Mar 12 12:48:58 2022 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1675865025E+03 ( -0.83793E+01/ion)
total orbital energy: -0.4069586095E+02 ( -0.96895E+00/electron)
hartree energy : 0.6989213778E+03 ( 0.16641E+02/electron)
exc-corr energy : -0.3242468302E+02 ( -0.77202E+00/electron)
HF exchange energy : -0.9598727560E+01 ( -0.22854E+00/electron)
ion-ion energy : 0.5527570310E+03 ( 0.27638E+02/ion)
kinetic (planewave) : 0.1163810484E+03 ( 0.27710E+01/electron)
V_local (planewave) : -0.1488395963E+04 ( -0.35438E+02/electron)
V_nl (planewave) : -0.5226585853E+01 ( -0.12444E+00/electron)
V_Coul (planewave) : 0.1397842756E+04 ( 0.33282E+02/electron)
V_xc. (planewave) : -0.4209966072E+02 ( -0.10024E+01/electron)
K.S. HFX energy : -0.1919745512E+02 ( -0.45708E+00/electron)
Virial Coefficient : -0.1184724284E+01
orbital energies:
-0.6364812E-01 ( -1.732eV)
-0.1703658E+00 ( -4.636eV)
-0.1858692E+00 ( -5.058eV)
-0.1921521E+00 ( -5.229eV)
-0.2065101E+00 ( -5.619eV)
-0.2104066E+00 ( -5.725eV)
-0.2142959E+00 ( -5.831eV)
-0.2150600E+00 ( -5.852eV)
-0.2248544E+00 ( -6.119eV)
-0.2267538E+00 ( -6.170eV)
-0.2277941E+00 ( -6.199eV)
-0.2342328E+00 ( -6.374eV)
-0.2806794E+00 ( -7.638eV)
-0.2903070E+00 ( -7.900eV)
-0.3101215E+00 ( -8.439eV)
-0.3203398E+00 ( -8.717eV)
-0.3678768E+00 ( -10.011eV)
-0.3813749E+00 ( -10.378eV)
-0.4090188E+00 ( -11.130eV)
-0.4148629E+00 ( -11.289eV)
-0.4273718E+00 ( -11.629eV)
-0.4303554E+00 ( -11.711eV)
-0.4326080E+00 ( -11.772eV)
-0.4350033E+00 ( -11.837eV)
-0.4454862E+00 ( -12.122eV)
-0.4627529E+00 ( -12.592eV)
-0.4719150E+00 ( -12.842eV)
-0.4985772E+00 ( -13.567eV)
-0.5075451E+00 ( -13.811eV)
-0.5396651E+00 ( -14.685eV)
-0.6158853E+00 ( -16.759eV)
-0.6294666E+00 ( -17.129eV)
-0.6458442E+00 ( -17.574eV)
-0.7385915E+00 ( -20.098eV)
-0.7438137E+00 ( -20.240eV)
-0.8168029E+00 ( -22.227eV)
-0.9603378E+00 ( -26.132eV)
-0.9798267E+00 ( -26.663eV)
-0.9821004E+00 ( -26.725eV)
-0.1132735E+01 ( -30.824eV)
-0.1151268E+01 ( -31.328eV)
-0.1153454E+01 ( -31.387eV)
Total PSPW energy : -0.1675865025E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( -0.0020, 0.0027, -0.0002 )
spin down ( -0.0020, 0.0027, -0.0002 )
total ( -0.0020, 0.0027, -0.0002 )
ionic ( -0.0017, 0.0031, -0.0001 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.0265, 0.0265, 0.0069 ) au
|mu| = 0.0381 au, 0.0969 Debye
Translation force removed: ( -0.00027 0.00046 0.00000)
============= Ion Gradients =================
Ion Forces:
1 C ( -0.047581 0.081433 -0.003555 )
2 C ( 0.023784 -0.039996 0.002431 )
3 H ( 0.005250 -0.009080 0.016536 )
4 H ( 0.005853 -0.010041 -0.016225 )
5 C ( 0.031715 -0.045532 -0.007024 )
6 N ( 0.011949 0.003029 -0.005417 )
7 O ( 0.002491 -0.013213 0.035333 )
8 O ( -0.018066 -0.001244 -0.031148 )
9 C ( -0.009300 0.031718 0.000141 )
10 C ( 0.008674 -0.018357 0.000939 )
11 N ( -0.010317 0.023916 -0.000957 )
12 O ( -0.021602 -0.007376 0.000069 )
13 O ( 0.014953 0.012811 -0.000393 )
14 C ( -0.021246 0.022942 -0.003124 )
15 C ( 0.021890 -0.049019 0.010914 )
16 N ( -0.006159 -0.009089 0.006084 )
17 O ( 0.011748 -0.011608 -0.032797 )
18 O ( 0.007939 0.018596 0.028674 )
19 H ( -0.017030 -0.002433 0.001940 )
20 H ( 0.010278 0.013674 -0.002461 )
C.O.M. ( 0.000000 0.000000 -0.000000 )
===============================================
|F| = 0.168274E+00
|F|/nion = 0.841368E-02
max|Fatom|= 0.943819E-01 ( 4.853eV/Angstrom)
output psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H4C7N3O6-tnt-0-/pspw-pbe0-151724.movecs
== Timing ==
cputime in seconds
prologue : 0.141877E+02
main loop : 0.588715E+03
epilogue : 0.157517E+01
total : 0.604478E+03
cputime/step: 0.133799E+02 ( 44 evalulations, 19 linesearches)
Time spent doing total step percent
total time : 0.604480E+03 0.137382E+02 100.0 %
i/o time : 0.616834E+01 0.140190E+00 1.0 %
FFTs : 0.560955E+03 0.127490E+02 92.8 %
dot products : 0.203736E+00 0.463036E-02 0.0 %
geodesic : 0.220345E+00 0.500784E-02 0.0 %
ffm_dgemm : 0.401607E-01 0.912744E-03 0.0 %
fmf_dgemm : 0.157715E+00 0.358442E-02 0.0 %
mmm_dgemm : 0.439488E-02 0.998837E-04 0.0 %
m_diagonalize : 0.527277E-02 0.119836E-03 0.0 %
exchange correlation : 0.308439E+00 0.700998E-02 0.1 %
local pseudopotentials : 0.170621E-01 0.387774E-03 0.0 %
non-local pseudopotentials : 0.199061E+00 0.452410E-02 0.0 %
structure factors : 0.107469E-01 0.244248E-03 0.0 %
phase factors : 0.623780E-04 0.141768E-05 0.0 %
masking and packing : 0.353959E+00 0.804452E-02 0.1 %
queue fft : 0.217790E+01 0.494978E-01 0.4 %
queue fft (serial) : 0.798055E+00 0.181376E-01 0.1 %
queue fft (message passing): 0.132820E+01 0.301864E-01 0.2 %
HFX potential : 0.584484E+03 0.132837E+02 96.7 %
non-local psp FFM : 0.105030E+00 0.238704E-02 0.0 %
non-local psp FMF : 0.627683E-01 0.142655E-02 0.0 %
non-local psp FFM A : 0.950763E-02 0.216083E-03 0.0 %
non-local psp FFM B : 0.715895E-01 0.162703E-02 0.0 %
== HFX Counters ==
HFX Evalulations = 44
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Mar 12 12:49:00 2022 <<<
no constraints, skipping 0.000000000000000E+000
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -167.58650246 0.0D+00 0.06716 0.01421 0.00000 0.00000 2030.9
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.46503 0.06716
2 Stretch 1 5 1.41046 -0.00310
3 Stretch 1 15 1.41043 -0.00356
4 Stretch 2 3 1.08539 0.01445
5 Stretch 2 4 1.08546 0.01467
6 Stretch 5 6 1.45464 0.01082
7 Stretch 5 9 1.40732 0.04708
8 Stretch 6 7 1.23684 0.03661
9 Stretch 6 8 1.23657 0.03540
10 Stretch 9 10 1.39674 0.01016
11 Stretch 9 19 1.09078 0.01733
12 Stretch 10 11 1.46932 0.03547
13 Stretch 10 14 1.39777 0.01173
14 Stretch 11 12 1.23920 0.02219
15 Stretch 11 13 1.23517 0.01903
16 Stretch 14 15 1.40808 0.04647
17 Stretch 14 20 1.09071 0.01732
18 Stretch 15 16 1.45597 0.01268
19 Stretch 16 17 1.23633 0.03538
20 Stretch 16 18 1.23724 0.03454
21 Bend 1 2 3 121.09502 0.00142
22 Bend 1 2 4 121.00620 0.00113
23 Bend 1 5 6 120.98034 0.00139
24 Bend 1 5 9 122.98852 -0.00165
25 Bend 1 15 14 122.86999 -0.00159
26 Bend 1 15 16 121.12286 0.00138
27 Bend 2 1 5 122.06384 -0.00565
28 Bend 2 1 15 122.29619 -0.00574
29 Bend 3 2 4 117.89382 -0.00256
30 Bend 5 1 15 115.63997 0.01139
31 Bend 5 6 7 117.17122 -0.00250
32 Bend 5 6 8 116.61740 -0.00332
33 Bend 5 9 10 119.04065 -0.00165
34 Bend 5 9 19 119.94022 -0.00006
35 Bend 6 5 9 116.02270 0.00026
36 Bend 7 6 8 126.14294 0.00565
37 Bend 9 10 11 119.90125 0.00256
38 Bend 9 10 14 120.35596 -0.00484
39 Bend 10 9 19 121.01913 0.00172
40 Bend 10 11 12 117.34621 -0.00244
41 Bend 10 11 13 117.56351 -0.00217
42 Bend 10 14 15 119.09813 -0.00166
43 Bend 10 14 20 120.96914 0.00167
44 Bend 11 10 14 119.74279 0.00228
45 Bend 12 11 13 125.09026 0.00460
46 Bend 14 15 16 115.99466 0.00021
47 Bend 15 14 20 119.93273 -0.00001
48 Bend 15 16 17 117.28308 -0.00244
49 Bend 15 16 18 116.60877 -0.00326
50 Bend 17 16 18 126.03500 0.00552
51 Torsion 1 5 6 7 -65.79436 -0.00331
52 Torsion 1 5 6 8 117.02721 -0.00005
53 Torsion 1 5 9 10 0.79853 -0.00039
54 Torsion 1 5 9 19 -179.21555 -0.00055
55 Torsion 1 15 14 10 0.74191 -0.00036
56 Torsion 1 15 14 20 -179.26945 -0.00047
57 Torsion 1 15 16 17 -63.15026 -0.00354
58 Torsion 1 15 16 18 119.77007 0.00004
59 Torsion 2 1 5 6 0.55947 0.00021
60 Torsion 2 1 5 9 179.45986 0.00029
61 Torsion 2 1 15 14 179.76107 0.00024
62 Torsion 2 1 15 16 1.09867 0.00020
63 Torsion 3 2 1 5 38.25554 0.00575
64 Torsion 3 2 1 15 -141.74030 0.00572
65 Torsion 4 2 1 5 -140.91677 0.00586
66 Torsion 4 2 1 15 39.08739 0.00584
67 Torsion 5 1 15 14 -0.23501 0.00022
68 Torsion 5 1 15 16 -178.89741 0.00018
69 Torsion 5 9 10 11 179.75218 0.00023
70 Torsion 5 9 10 14 -0.25940 0.00022
71 Torsion 6 5 1 15 -179.44444 0.00023
72 Torsion 6 5 9 10 179.74944 -0.00029
73 Torsion 6 5 9 19 -0.26464 -0.00046
74 Torsion 7 6 5 9 115.23201 -0.00337
75 Torsion 8 6 5 9 -61.94642 -0.00011
76 Torsion 9 5 1 15 -0.54404 0.00031
77 Torsion 9 10 11 12 -0.48169 0.00026
78 Torsion 9 10 11 13 179.47607 0.00021
79 Torsion 9 10 14 15 -0.47722 0.00034
80 Torsion 9 10 14 20 179.53427 0.00045
81 Torsion 10 14 15 16 179.46798 -0.00030
82 Torsion 11 10 9 19 -0.23358 0.00039
83 Torsion 11 10 14 15 179.51123 0.00034
84 Torsion 11 10 14 20 -0.47729 0.00045
85 Torsion 12 11 10 14 179.52982 0.00027
86 Torsion 13 11 10 14 -0.51243 0.00022
87 Torsion 14 10 9 19 179.75485 0.00039
88 Torsion 14 15 16 17 118.09963 -0.00356
89 Torsion 14 15 16 18 -58.98005 0.00002
90 Torsion 16 15 14 20 -0.54339 -0.00041
Restricting large step in mode 3 eval= 3.0D-02 step=-3.9D-01 new=-3.0D-01
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Sat Mar 12 12:49:00 2022 <<<
================ input data ========================
input psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H4C7N3O6-tnt-0-/pspw-pbe0-151724.movecs
number of processors used: 72
processor grid : 72 x 1
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE0 (White and Bird) parameterization
- HFX relaxed
- HFX restricted orbitals : 1 2 3 4 5 6 7 8 9 10
- HFX restricted orbitals : 11 12 13 14 15 16 17 18 19 20
- HFX restricted orbitals : 21 22 23 24 25 26 27 28 29 30
- HFX restricted orbitals : 31 32 33 34 35 36 37 38 39 40
- HFX restricted orbitals : 41 42
- HFX free-space coulomb solver
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
elements involved in the cluster:
1: 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: 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
3: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
total charge: -1.000
atomic composition:
C : 7 H : 4 N : 3 O : 6
number of electrons: spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
number of orbitals : spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -14.301 24.388 -1.151 >
a2=< 22.634 13.241 -0.669 >
a3=< 0.026 0.853 17.757 >
reciprocal: b1=< -0.112 0.191 -0.009 >
b2=< 0.207 0.121 -0.006 >
b3=< 0.001 0.017 0.353 >
lattice: a= 28.295 b= 26.231 c= 17.777
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 13194.4
density cutoff=100.000 fft=128x120x 84( 315057 waves 4375 per task)
wavefnc cutoff= 50.000 fft=128x120x 84( 111423 waves 1547 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 Sat Mar 12 12:49:10 2022 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1675958121E+03 -0.68448E-02 0.47245E+00
- 10 steepest descent iterations performed
20 -0.1676108521E+03 -0.12674E-03 0.76893E-03
30 -0.1676114039E+03 -0.17396E-04 0.41139E-04
40 -0.1676114777E+03 -0.26853E-05 0.49875E-05
50 -0.1676114860E+03 -0.30594E-06 0.39781E-06
60 -0.1676114869E+03 -0.98033E-07 0.21745E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Mar 12 13:19:44 2022 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1676114869E+03 ( -0.83806E+01/ion)
total orbital energy: -0.4112476233E+02 ( -0.97916E+00/electron)
hartree energy : 0.7107462589E+03 ( 0.16923E+02/electron)
exc-corr energy : -0.3272406245E+02 ( -0.77914E+00/electron)
HF exchange energy : -0.9710554474E+01 ( -0.23120E+00/electron)
ion-ion energy : 0.5647797358E+03 ( 0.28239E+02/ion)
kinetic (planewave) : 0.1180771684E+03 ( 0.28114E+01/electron)
V_local (planewave) : -0.1513200468E+04 ( -0.36029E+02/electron)
V_nl (planewave) : -0.5579565456E+01 ( -0.13285E+00/electron)
V_Coul (planewave) : 0.1421492518E+04 ( 0.33845E+02/electron)
V_xc. (planewave) : -0.4249330659E+02 ( -0.10117E+01/electron)
K.S. HFX energy : -0.1942110895E+02 ( -0.46241E+00/electron)
Virial Coefficient : -0.1183809060E+01
orbital energies:
-0.6921504E-01 ( -1.883eV)
-0.1707333E+00 ( -4.646eV)
-0.1800593E+00 ( -4.900eV)
-0.1859963E+00 ( -5.061eV)
-0.2033519E+00 ( -5.534eV)
-0.2039499E+00 ( -5.550eV)
-0.2081880E+00 ( -5.665eV)
-0.2134064E+00 ( -5.807eV)
-0.2235619E+00 ( -6.083eV)
-0.2263577E+00 ( -6.160eV)
-0.2270431E+00 ( -6.178eV)
-0.2328285E+00 ( -6.336eV)
-0.2840548E+00 ( -7.730eV)
-0.3038113E+00 ( -8.267eV)
-0.3118918E+00 ( -8.487eV)
-0.3255837E+00 ( -8.860eV)
-0.3744541E+00 ( -10.189eV)
-0.3865825E+00 ( -10.520eV)
-0.4069044E+00 ( -11.073eV)
-0.4204431E+00 ( -11.441eV)
-0.4334709E+00 ( -11.795eV)
-0.4342218E+00 ( -11.816eV)
-0.4353823E+00 ( -11.847eV)
-0.4372350E+00 ( -11.898eV)
-0.4543856E+00 ( -12.365eV)
-0.4717207E+00 ( -12.836eV)
-0.4750647E+00 ( -12.927eV)
-0.4970531E+00 ( -13.526eV)
-0.5023486E+00 ( -13.670eV)
-0.5429632E+00 ( -14.775eV)
-0.6182810E+00 ( -16.824eV)
-0.6366739E+00 ( -17.325eV)
-0.6593131E+00 ( -17.941eV)
-0.7471885E+00 ( -20.332eV)
-0.7541556E+00 ( -20.522eV)
-0.8266358E+00 ( -22.494eV)
-0.9635757E+00 ( -26.220eV)
-0.9961246E+00 ( -27.106eV)
-0.9988914E+00 ( -27.181eV)
-0.1148582E+01 ( -31.255eV)
-0.1183856E+01 ( -32.215eV)
-0.1186841E+01 ( -32.296eV)
Total PSPW energy : -0.1676114869E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( -0.0068, 0.0115, -0.0002 )
spin down ( -0.0068, 0.0115, -0.0002 )
total ( -0.0068, 0.0115, -0.0002 )
ionic ( -0.0080, 0.0144, -0.0002 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.0946, 0.2377, -0.0045 ) au
|mu| = 0.2559 au, 0.6504 Debye
output psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H4C7N3O6-tnt-0-/pspw-pbe0-151724.movecs
== Timing ==
cputime in seconds
prologue : 0.939992E+01
main loop : 0.183481E+04
epilogue : 0.155198E+01
total : 0.184576E+04
cputime/step: 0.133928E+02 ( 137 evalulations, 56 linesearches)
Time spent doing total step percent
total time : 0.184577E+04 0.134727E+02 100.0 %
i/o time : 0.231106E+01 0.168690E-01 0.1 %
FFTs : 0.174723E+04 0.127535E+02 94.7 %
dot products : 0.571874E+00 0.417426E-02 0.0 %
geodesic : 0.645726E+00 0.471333E-02 0.0 %
ffm_dgemm : 0.130055E+00 0.949305E-03 0.0 %
fmf_dgemm : 0.463311E+00 0.338183E-02 0.0 %
mmm_dgemm : 0.137585E-01 0.100427E-03 0.0 %
m_diagonalize : 0.147084E-01 0.107361E-03 0.0 %
exchange correlation : 0.972376E+00 0.709764E-02 0.1 %
local pseudopotentials : 0.409961E-02 0.299241E-04 0.0 %
non-local pseudopotentials : 0.567301E+00 0.414089E-02 0.0 %
structure factors : 0.316645E-01 0.231128E-03 0.0 %
phase factors : 0.847150E-04 0.618358E-06 0.0 %
masking and packing : 0.106381E+01 0.776503E-02 0.1 %
queue fft : 0.665037E+01 0.485428E-01 0.4 %
queue fft (serial) : 0.247621E+01 0.180745E-01 0.1 %
queue fft (message passing): 0.400713E+01 0.292491E-01 0.2 %
HFX potential : 0.182214E+04 0.133003E+02 98.7 %
non-local psp FFM : 0.327207E+00 0.238837E-02 0.0 %
non-local psp FMF : 0.199388E+00 0.145539E-02 0.0 %
non-local psp FFM A : 0.293004E-01 0.213872E-03 0.0 %
non-local psp FFM B : 0.219928E+00 0.160532E-02 0.0 %
== HFX Counters ==
HFX Evalulations = 137
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Mar 12 13:19:46 2022 <<<
Line search:
step= 1.00 grad=-5.1D-02 hess= 2.6D-02 energy= -167.611487 mode=accept
new step= 1.00 predicted energy= -167.611487
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
--------
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 -0.67269756 1.13592851 -0.05106552
2 C 6.0000 -1.37187682 2.32412711 -0.10571905
3 H 1.0000 -0.99134625 3.14517982 -0.66439786
4 H 1.0000 -2.29200040 2.43058130 0.41632525
5 C 6.0000 0.74352500 1.05602001 -0.06152529
6 N 7.0000 1.52850941 2.26078215 -0.12193011
7 O 8.0000 1.42191670 2.96046930 -1.08416003
8 O 8.0000 2.24807685 2.51403427 0.79874583
9 C 6.0000 1.45118609 -0.09632655 0.00496875
10 C 6.0000 0.76714787 -1.29447543 0.06384632
11 N 7.0000 1.48876449 -2.51274845 0.12505388
12 O 8.0000 2.70132021 -2.46983550 0.11009207
13 O 8.0000 0.86825555 -3.55326581 0.18997581
14 C 6.0000 -0.61284518 -1.31691867 0.06392321
15 C 6.0000 -1.28630345 -0.14156654 0.02046722
16 N 7.0000 -2.71994919 -0.25131084 0.02046668
17 O 8.0000 -3.33273879 0.28675143 0.89457787
18 O 8.0000 -3.24027940 -0.86777038 -0.86420561
19 H 1.0000 2.51524917 -0.07755301 0.01404891
20 H 1.0000 -1.14039777 -2.24062272 0.09577777
Atomic Mass
-----------
C 12.000000
H 1.007825
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1097.6782984307
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.7294297717 1.3198650569 -0.0066736025
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Sat Mar 12 13:19:46 2022 <<<
================ input data ========================
input psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H4C7N3O6-tnt-0-/pspw-pbe0-151724.movecs
number of processors used: 72
processor grid : 72 x 1
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE0 (White and Bird) parameterization
- HFX relaxed
- HFX restricted orbitals : 1 2 3 4 5 6 7 8 9 10
- HFX restricted orbitals : 11 12 13 14 15 16 17 18 19 20
- HFX restricted orbitals : 21 22 23 24 25 26 27 28 29 30
- HFX restricted orbitals : 31 32 33 34 35 36 37 38 39 40
- HFX restricted orbitals : 41 42
- HFX free-space coulomb solver
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
elements involved in the cluster:
1: 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: 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
3: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
total charge: -1.000
atomic composition:
C : 7 H : 4 N : 3 O : 6
number of electrons: spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
number of orbitals : spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -14.301 24.388 -1.151 >
a2=< 22.634 13.241 -0.669 >
a3=< 0.026 0.853 17.757 >
reciprocal: b1=< -0.112 0.191 -0.009 >
b2=< 0.207 0.121 -0.006 >
b3=< 0.001 0.017 0.353 >
lattice: a= 28.295 b= 26.231 c= 17.777
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 13194.4
density cutoff=100.000 fft=128x120x 84( 315057 waves 4375 per task)
wavefnc cutoff= 50.000 fft=128x120x 84( 111423 waves 1547 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 Sat Mar 12 13:19:56 2022 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1676114869E+03 -0.45734E-07 0.22143E-10
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Mar 12 13:21:03 2022 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1676114869E+03 ( -0.83806E+01/ion)
total orbital energy: -0.4112481217E+02 ( -0.97916E+00/electron)
hartree energy : 0.7107462078E+03 ( 0.16923E+02/electron)
exc-corr energy : -0.3272406014E+02 ( -0.77914E+00/electron)
HF exchange energy : -0.9710553742E+01 ( -0.23120E+00/electron)
ion-ion energy : 0.5647797358E+03 ( 0.28239E+02/ion)
kinetic (planewave) : 0.1180771555E+03 ( 0.28114E+01/electron)
V_local (planewave) : -0.1513200407E+04 ( -0.36029E+02/electron)
V_nl (planewave) : -0.5579564576E+01 ( -0.13285E+00/electron)
V_Coul (planewave) : 0.1421492416E+04 ( 0.33845E+02/electron)
V_xc. (planewave) : -0.4249330365E+02 ( -0.10117E+01/electron)
K.S. HFX energy : -0.1942110748E+02 ( -0.46241E+00/electron)
Virial Coefficient : -0.1183809515E+01
orbital energies:
-0.6921572E-01 ( -1.883eV)
-0.1707341E+00 ( -4.646eV)
-0.1800591E+00 ( -4.900eV)
-0.1859971E+00 ( -5.061eV)
-0.2033518E+00 ( -5.534eV)
-0.2039498E+00 ( -5.550eV)
-0.2081885E+00 ( -5.665eV)
-0.2134069E+00 ( -5.807eV)
-0.2235624E+00 ( -6.083eV)
-0.2263581E+00 ( -6.160eV)
-0.2270435E+00 ( -6.178eV)
-0.2328291E+00 ( -6.336eV)
-0.2840555E+00 ( -7.730eV)
-0.3038123E+00 ( -8.267eV)
-0.3118927E+00 ( -8.487eV)
-0.3255845E+00 ( -8.860eV)
-0.3744549E+00 ( -10.190eV)
-0.3865832E+00 ( -10.520eV)
-0.4069045E+00 ( -11.073eV)
-0.4204439E+00 ( -11.441eV)
-0.4334714E+00 ( -11.795eV)
-0.4342224E+00 ( -11.816eV)
-0.4353828E+00 ( -11.847eV)
-0.4372353E+00 ( -11.898eV)
-0.4543861E+00 ( -12.365eV)
-0.4717211E+00 ( -12.836eV)
-0.4750655E+00 ( -12.927eV)
-0.4970536E+00 ( -13.526eV)
-0.5023492E+00 ( -13.670eV)
-0.5429640E+00 ( -14.775eV)
-0.6182820E+00 ( -16.824eV)
-0.6366747E+00 ( -17.325eV)
-0.6593141E+00 ( -17.941eV)
-0.7471893E+00 ( -20.332eV)
-0.7541567E+00 ( -20.522eV)
-0.8266370E+00 ( -22.494eV)
-0.9635757E+00 ( -26.220eV)
-0.9961253E+00 ( -27.106eV)
-0.9988920E+00 ( -27.181eV)
-0.1148582E+01 ( -31.255eV)
-0.1183856E+01 ( -32.215eV)
-0.1186842E+01 ( -32.296eV)
Total PSPW energy : -0.1676114869E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( -0.0068, 0.0115, -0.0002 )
spin down ( -0.0068, 0.0115, -0.0002 )
total ( -0.0068, 0.0115, -0.0002 )
ionic ( -0.0080, 0.0144, -0.0002 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.0946, 0.2378, -0.0045 ) au
|mu| = 0.2559 au, 0.6505 Debye
Translation force removed: ( -0.00008 0.00018 -0.00002)
============= Ion Gradients =================
Ion Forces:
1 C ( -0.020206 0.034121 -0.001371 )
2 C ( 0.009100 -0.014899 0.000988 )
3 H ( 0.006119 0.004026 0.010560 )
4 H ( -0.006225 -0.004134 -0.010745 )
5 C ( 0.013412 -0.015301 -0.010310 )
6 N ( -0.008032 -0.007563 0.001090 )
7 O ( -0.009075 0.014005 -0.025003 )
8 O ( 0.017727 -0.000841 0.022976 )
9 C ( -0.003889 0.010600 0.001346 )
10 C ( 0.009315 -0.017406 0.000868 )
11 N ( -0.010735 0.018264 -0.000911 )
12 O ( 0.019528 0.002083 -0.000687 )
13 O ( -0.011186 -0.016242 0.001283 )
14 C ( -0.006568 0.008332 -0.002334 )
15 C ( 0.005559 -0.018339 0.011683 )
16 N ( 0.010976 0.003058 -0.001096 )
17 O ( -0.009114 0.017043 0.021898 )
18 O ( -0.006230 -0.018147 -0.020316 )
19 H ( -0.000454 -0.001623 0.001881 )
20 H ( 0.001576 -0.000463 -0.001705 )
C.O.M. ( -0.000000 0.000000 0.000000 )
===============================================
|F| = 0.935473E-01
|F|/nion = 0.467737E-02
max|Fatom|= 0.396792E-01 ( 2.040eV/Angstrom)
output psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H4C7N3O6-tnt-0-/pspw-pbe0-151724.movecs
== Timing ==
cputime in seconds
prologue : 0.950810E+01
main loop : 0.671256E+02
epilogue : 0.157382E+01
total : 0.782076E+02
cputime/step: 0.134251E+02 ( 5 evalulations, 1 linesearches)
Time spent doing total step percent
total time : 0.782090E+02 0.156418E+02 100.0 %
i/o time : 0.244480E+01 0.488960E+00 3.1 %
FFTs : 0.637198E+02 0.127440E+02 81.5 %
dot products : 0.374426E-01 0.748852E-02 0.0 %
geodesic : 0.107290E-01 0.214581E-02 0.0 %
ffm_dgemm : 0.208161E-02 0.416323E-03 0.0 %
fmf_dgemm : 0.900390E-02 0.180078E-02 0.0 %
mmm_dgemm : 0.261664E-03 0.523328E-04 0.0 %
m_diagonalize : 0.528694E-03 0.105739E-03 0.0 %
exchange correlation : 0.357011E-01 0.714021E-02 0.0 %
local pseudopotentials : 0.185890E-01 0.371781E-02 0.0 %
non-local pseudopotentials : 0.382886E-01 0.765773E-02 0.0 %
structure factors : 0.172730E-02 0.345460E-03 0.0 %
phase factors : 0.726540E-04 0.145308E-04 0.0 %
masking and packing : 0.510460E-01 0.102092E-01 0.1 %
queue fft : 0.247989E+00 0.495978E-01 0.3 %
queue fft (serial) : 0.916256E-01 0.183251E-01 0.1 %
queue fft (message passing): 0.150045E+00 0.300090E-01 0.2 %
HFX potential : 0.665431E+02 0.133086E+02 85.1 %
non-local psp FFM : 0.110291E-01 0.220582E-02 0.0 %
non-local psp FMF : 0.736732E-02 0.147346E-02 0.0 %
non-local psp FFM A : 0.936575E-03 0.187315E-03 0.0 %
non-local psp FFM B : 0.780742E-02 0.156148E-02 0.0 %
== HFX Counters ==
HFX Evalulations = 5
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Mar 12 13:21:04 2022 <<<
no constraints, skipping 0.000000000000000E+000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -167.61148690 -2.5D-02 0.02924 0.00741 0.07421 0.18398 3955.3
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 1.37973 0.01695
2 Stretch 1 5 1.41851 -0.01029
3 Stretch 1 15 1.41902 -0.01055
4 Stretch 2 3 1.06351 0.00014
5 Stretch 2 4 1.06325 0.00022
6 Stretch 5 6 1.43920 -0.00537
7 Stretch 5 9 1.35392 0.00297
8 Stretch 6 7 1.19449 -0.02924
9 Stretch 6 8 1.19564 -0.02819
10 Stretch 9 10 1.38092 -0.00668
11 Stretch 9 19 1.06427 0.00054
12 Stretch 10 11 1.41727 0.00532
13 Stretch 10 14 1.38018 -0.00592
14 Stretch 11 12 1.21341 -0.01952
15 Stretch 11 13 1.21323 -0.01962
16 Stretch 14 15 1.35532 0.00284
17 Stretch 14 20 1.06422 0.00054
18 Stretch 15 16 1.43784 -0.00441
19 Stretch 16 17 1.19545 -0.02845
20 Stretch 16 18 1.19725 -0.02704
21 Bend 1 2 3 120.28764 -0.00004
22 Bend 1 2 4 120.35208 -0.00018
23 Bend 1 5 6 119.84813 0.00260
24 Bend 1 5 9 124.70935 -0.00066
25 Bend 1 15 14 124.57414 -0.00072
26 Bend 1 15 16 119.99118 0.00240
27 Bend 2 1 5 123.65238 -0.00200
28 Bend 2 1 15 123.92878 -0.00228
29 Bend 3 2 4 119.35847 0.00022
30 Bend 5 1 15 112.41881 0.00428
31 Bend 5 6 7 118.39068 0.00303
32 Bend 5 6 8 118.24512 0.00205
33 Bend 5 9 10 118.79357 -0.00218
34 Bend 5 9 19 120.52934 0.00027
35 Bend 6 5 9 115.43280 -0.00195
36 Bend 7 6 8 123.36242 -0.00508
37 Bend 9 10 11 119.69936 -0.00061
38 Bend 9 10 14 120.62361 0.00150
39 Bend 10 9 19 120.67692 0.00191
40 Bend 10 11 12 118.54628 0.00070
41 Bend 10 11 13 118.62804 0.00053
42 Bend 10 14 15 118.86393 -0.00222
43 Bend 10 14 20 120.64849 0.00186
44 Bend 11 10 14 119.67704 -0.00089
45 Bend 12 11 13 122.82568 -0.00122
46 Bend 14 15 16 115.42062 -0.00168
47 Bend 15 14 20 120.48749 0.00036
48 Bend 15 16 17 118.47360 0.00284
49 Bend 15 16 18 118.20556 0.00206
50 Bend 17 16 18 123.31694 -0.00491
51 Torsion 1 5 6 7 -62.46010 -0.00144
52 Torsion 1 5 6 8 117.06956 -0.00171
53 Torsion 1 5 9 10 1.22422 -0.00042
54 Torsion 1 5 9 19 -178.62653 -0.00051
55 Torsion 1 15 14 10 1.22656 -0.00038
56 Torsion 1 15 14 20 -178.66568 -0.00051
57 Torsion 1 15 16 17 -59.62288 -0.00145
58 Torsion 1 15 16 18 119.68307 -0.00182
59 Torsion 2 1 5 6 0.47822 0.00021
60 Torsion 2 1 5 9 179.29083 0.00020
61 Torsion 2 1 15 14 179.44746 0.00024
62 Torsion 2 1 15 16 0.87592 0.00021
63 Torsion 3 2 1 5 33.83042 0.00593
64 Torsion 3 2 1 15 -146.10526 0.00589
65 Torsion 4 2 1 5 -145.67600 0.00603
66 Torsion 4 2 1 15 34.38831 0.00598
67 Torsion 5 1 15 14 -0.49463 0.00020
68 Torsion 5 1 15 16 -179.06616 0.00017
69 Torsion 5 9 10 11 179.58643 0.00026
70 Torsion 5 9 10 14 -0.42647 0.00024
71 Torsion 6 5 1 15 -179.57951 0.00025
72 Torsion 6 5 9 10 -179.91617 -0.00038
73 Torsion 6 5 9 19 0.23308 -0.00047
74 Torsion 7 6 5 9 118.62072 -0.00144
75 Torsion 8 6 5 9 -61.84961 -0.00171
76 Torsion 9 5 1 15 -0.76690 0.00024
77 Torsion 9 10 11 12 -0.75043 0.00017
78 Torsion 9 10 11 13 179.25757 0.00012
79 Torsion 9 10 14 15 -0.73817 0.00022
80 Torsion 9 10 14 20 179.15389 0.00034
81 Torsion 10 14 15 16 179.85674 -0.00030
82 Torsion 11 10 9 19 -0.56304 0.00036
83 Torsion 11 10 14 15 179.24893 0.00019
84 Torsion 11 10 14 20 -0.85901 0.00032
85 Torsion 12 11 10 14 179.26235 0.00019
86 Torsion 13 11 10 14 -0.72965 0.00015
87 Torsion 14 10 9 19 179.42405 0.00033
88 Torsion 14 15 16 17 121.67937 -0.00148
89 Torsion 14 15 16 18 -59.01468 -0.00185
90 Torsion 16 15 14 20 -0.03549 -0.00043
Restricting large step in mode 1 eval= 2.5D-02 step=-5.1D-01 new=-3.0D-01
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Sat Mar 12 13:21:05 2022 <<<
================ input data ========================
input psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H4C7N3O6-tnt-0-/pspw-pbe0-151724.movecs
number of processors used: 72
processor grid : 72 x 1
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE0 (White and Bird) parameterization
- HFX relaxed
- HFX restricted orbitals : 1 2 3 4 5 6 7 8 9 10
- HFX restricted orbitals : 11 12 13 14 15 16 17 18 19 20
- HFX restricted orbitals : 21 22 23 24 25 26 27 28 29 30
- HFX restricted orbitals : 31 32 33 34 35 36 37 38 39 40
- HFX restricted orbitals : 41 42
- HFX free-space coulomb solver
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
elements involved in the cluster:
1: 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: 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
3: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
total charge: -1.000
atomic composition:
C : 7 H : 4 N : 3 O : 6
number of electrons: spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
number of orbitals : spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -14.301 24.388 -1.151 >
a2=< 22.634 13.241 -0.669 >
a3=< 0.026 0.853 17.757 >
reciprocal: b1=< -0.112 0.191 -0.009 >
b2=< 0.207 0.121 -0.006 >
b3=< 0.001 0.017 0.353 >
lattice: a= 28.295 b= 26.231 c= 17.777
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 13194.4
density cutoff=100.000 fft=128x120x 84( 315057 waves 4375 per task)
wavefnc cutoff= 50.000 fft=128x120x 84( 111423 waves 1547 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 Sat Mar 12 13:21:14 2022 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1676154293E+03 -0.10933E-02 0.76316E-01
- 10 steepest descent iterations performed
20 -0.1676186944E+03 -0.46755E-04 0.16870E-03
30 -0.1676189308E+03 -0.86036E-05 0.14861E-04
40 -0.1676189701E+03 -0.15840E-05 0.19260E-05
50 -0.1676189756E+03 -0.27153E-06 0.15461E-06
60 -0.1676189765E+03 -0.92297E-07 0.28013E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Mar 12 13:52:13 2022 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1676189765E+03 ( -0.83809E+01/ion)
total orbital energy: -0.4095514352E+02 ( -0.97512E+00/electron)
hartree energy : 0.7103946973E+03 ( 0.16914E+02/electron)
exc-corr energy : -0.3268910153E+02 ( -0.77831E+00/electron)
HF exchange energy : -0.9696503417E+01 ( -0.23087E+00/electron)
ion-ion energy : 0.5642764035E+03 ( 0.28214E+02/ion)
kinetic (planewave) : 0.1177923783E+03 ( 0.28046E+01/electron)
V_local (planewave) : -0.1512205086E+04 ( -0.36005E+02/electron)
V_nl (planewave) : -0.5491764800E+01 ( -0.13076E+00/electron)
V_Coul (planewave) : 0.1420789395E+04 ( 0.33828E+02/electron)
V_xc. (planewave) : -0.4244705893E+02 ( -0.10106E+01/electron)
K.S. HFX energy : -0.1939300683E+02 ( -0.46174E+00/electron)
Virial Coefficient : -0.1183052053E+01
orbital energies:
-0.7582634E-01 ( -2.063eV)
-0.1735649E+00 ( -4.723eV)
-0.1754790E+00 ( -4.775eV)
-0.1899950E+00 ( -5.170eV)
-0.1980283E+00 ( -5.389eV)
-0.2001147E+00 ( -5.445eV)
-0.2105989E+00 ( -5.731eV)
-0.2113541E+00 ( -5.751eV)
-0.2237896E+00 ( -6.090eV)
-0.2256854E+00 ( -6.141eV)
-0.2276507E+00 ( -6.195eV)
-0.2340527E+00 ( -6.369eV)
-0.2842255E+00 ( -7.734eV)
-0.3101299E+00 ( -8.439eV)
-0.3123333E+00 ( -8.499eV)
-0.3265496E+00 ( -8.886eV)
-0.3733276E+00 ( -10.159eV)
-0.3896860E+00 ( -10.604eV)
-0.4011047E+00 ( -10.915eV)
-0.4172538E+00 ( -11.354eV)
-0.4264509E+00 ( -11.604eV)
-0.4321515E+00 ( -11.760eV)
-0.4331286E+00 ( -11.786eV)
-0.4360009E+00 ( -11.864eV)
-0.4483911E+00 ( -12.201eV)
-0.4684079E+00 ( -12.746eV)
-0.4700495E+00 ( -12.791eV)
-0.4983082E+00 ( -13.560eV)
-0.5039676E+00 ( -13.714eV)
-0.5463967E+00 ( -14.868eV)
-0.6190232E+00 ( -16.845eV)
-0.6377718E+00 ( -17.355eV)
-0.6668501E+00 ( -18.146eV)
-0.7485262E+00 ( -20.369eV)
-0.7531727E+00 ( -20.495eV)
-0.8270302E+00 ( -22.505eV)
-0.9508790E+00 ( -25.875eV)
-0.9882093E+00 ( -26.891eV)
-0.9908624E+00 ( -26.963eV)
-0.1133182E+01 ( -30.836eV)
-0.1167792E+01 ( -31.778eV)
-0.1170269E+01 ( -31.845eV)
Total PSPW energy : -0.1676189765E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( -0.0074, 0.0119, -0.0006 )
spin down ( -0.0074, 0.0119, -0.0006 )
total ( -0.0074, 0.0119, -0.0006 )
ionic ( -0.0102, 0.0177, -0.0008 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.2321, 0.4809, -0.0161 ) au
|mu| = 0.5342 au, 1.3578 Debye
output psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H4C7N3O6-tnt-0-/pspw-pbe0-151724.movecs
== Timing ==
cputime in seconds
prologue : 0.935919E+01
main loop : 0.185886E+04
epilogue : 0.156971E+01
total : 0.186978E+04
cputime/step: 0.134700E+02 ( 138 evalulations, 57 linesearches)
Time spent doing total step percent
total time : 0.186979E+04 0.135492E+02 100.0 %
i/o time : 0.229204E+01 0.166090E-01 0.1 %
FFTs : 0.176883E+04 0.128176E+02 94.6 %
dot products : 0.584902E+00 0.423842E-02 0.0 %
geodesic : 0.658947E+00 0.477498E-02 0.0 %
ffm_dgemm : 0.133637E+00 0.968388E-03 0.0 %
fmf_dgemm : 0.471918E+00 0.341969E-02 0.0 %
mmm_dgemm : 0.139272E-01 0.100922E-03 0.0 %
m_diagonalize : 0.150722E-01 0.109219E-03 0.0 %
exchange correlation : 0.978523E+00 0.709075E-02 0.1 %
local pseudopotentials : 0.400494E-02 0.290213E-04 0.0 %
non-local pseudopotentials : 0.572626E+00 0.414947E-02 0.0 %
structure factors : 0.319157E-01 0.231273E-03 0.0 %
phase factors : 0.736660E-04 0.533812E-06 0.0 %
masking and packing : 0.108793E+01 0.788355E-02 0.1 %
queue fft : 0.670454E+01 0.485837E-01 0.4 %
queue fft (serial) : 0.249636E+01 0.180896E-01 0.1 %
queue fft (message passing): 0.403977E+01 0.292737E-01 0.2 %
HFX potential : 0.184608E+04 0.133774E+02 98.7 %
non-local psp FFM : 0.330743E+00 0.239669E-02 0.0 %
non-local psp FMF : 0.201000E+00 0.145652E-02 0.0 %
non-local psp FFM A : 0.299530E-01 0.217051E-03 0.0 %
non-local psp FFM B : 0.222378E+00 0.161143E-02 0.0 %
== HFX Counters ==
HFX Evalulations = 138
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Mar 12 13:52:14 2022 <<<
Line search:
step= 1.00 grad=-1.3D-02 hess= 5.7D-03 energy= -167.618977 mode=downhill
new step= 1.16 predicted energy= -167.619122
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
--------
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 -0.68410628 1.15511048 -0.05131158
2 C 6.0000 -1.35833920 2.30485848 -0.10387910
3 H 1.0000 -0.93996840 3.14349142 -0.59327383
4 H 1.0000 -2.30941611 2.38653361 0.34954516
5 C 6.0000 0.74609274 1.04593741 -0.06078997
6 N 7.0000 1.52218695 2.26062095 -0.12536590
7 O 8.0000 1.37530390 2.96294055 -1.10949646
8 O 8.0000 2.26855894 2.50405422 0.80610846
9 C 6.0000 1.44118793 -0.09264141 0.00781583
10 C 6.0000 0.76801091 -1.29924042 0.06446958
11 N 7.0000 1.47960159 -2.49745450 0.12425212
12 O 8.0000 2.70847562 -2.45126286 0.10866411
13 O 8.0000 0.85128724 -3.55361891 0.18941105
14 C 6.0000 -0.61267493 -1.30737500 0.06120745
15 C 6.0000 -1.27961670 -0.14884096 0.02096235
16 N 7.0000 -2.71561116 -0.24770293 0.02240958
17 O 8.0000 -3.31527011 0.32770261 0.91322584
18 O 8.0000 -3.23722115 -0.89521831 -0.86860713
19 H 1.0000 2.49712781 -0.07988053 0.02286758
20 H 1.0000 -1.13209308 -2.22653389 0.08705093
Atomic Mass
-----------
C 12.000000
H 1.007825
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1096.6931055374
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-1.0369034720 1.7678105137 -0.0745405108
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Sat Mar 12 13:52:15 2022 <<<
================ input data ========================
input psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H4C7N3O6-tnt-0-/pspw-pbe0-151724.movecs
number of processors used: 72
processor grid : 72 x 1
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE0 (White and Bird) parameterization
- HFX relaxed
- HFX restricted orbitals : 1 2 3 4 5 6 7 8 9 10
- HFX restricted orbitals : 11 12 13 14 15 16 17 18 19 20
- HFX restricted orbitals : 21 22 23 24 25 26 27 28 29 30
- HFX restricted orbitals : 31 32 33 34 35 36 37 38 39 40
- HFX restricted orbitals : 41 42
- HFX free-space coulomb solver
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
elements involved in the cluster:
1: 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: 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
3: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
total charge: -1.000
atomic composition:
C : 7 H : 4 N : 3 O : 6
number of electrons: spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
number of orbitals : spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -14.301 24.388 -1.151 >
a2=< 22.634 13.241 -0.669 >
a3=< 0.026 0.853 17.757 >
reciprocal: b1=< -0.112 0.191 -0.009 >
b2=< 0.207 0.121 -0.006 >
b3=< 0.001 0.017 0.353 >
lattice: a= 28.295 b= 26.231 c= 17.777
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 13194.4
density cutoff=100.000 fft=128x120x 84( 315057 waves 4375 per task)
wavefnc cutoff= 50.000 fft=128x120x 84( 111423 waves 1547 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 Sat Mar 12 13:52:24 2022 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1676190325E+03 -0.28523E-04 0.19986E-02
20 -0.1676191147E+03 -0.22399E-05 0.40961E-05
30 -0.1676191235E+03 -0.33381E-06 0.44188E-06
40 -0.1676191250E+03 -0.84390E-07 0.58464E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Mar 12 14:12:16 2022 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1676191250E+03 ( -0.83810E+01/ion)
total orbital energy: -0.4092998518E+02 ( -0.97452E+00/electron)
hartree energy : 0.7103482448E+03 ( 0.16913E+02/electron)
exc-corr energy : -0.3268397645E+02 ( -0.77819E+00/electron)
HF exchange energy : -0.9694397332E+01 ( -0.23082E+00/electron)
ion-ion energy : 0.5642084083E+03 ( 0.28210E+02/ion)
kinetic (planewave) : 0.1177508267E+03 ( 0.28036E+01/electron)
V_local (planewave) : -0.1512070208E+04 ( -0.36002E+02/electron)
V_nl (planewave) : -0.5478023141E+01 ( -0.13043E+00/electron)
V_Coul (planewave) : 0.1420696490E+04 ( 0.33826E+02/electron)
V_xc. (planewave) : -0.4244027581E+02 ( -0.10105E+01/electron)
K.S. HFX energy : -0.1938879466E+02 ( -0.46164E+00/electron)
Virial Coefficient : -0.1182938762E+01
orbital energies:
-0.7682826E-01 ( -2.091eV)
-0.1739950E+00 ( -4.735eV)
-0.1748324E+00 ( -4.757eV)
-0.1907230E+00 ( -5.190eV)
-0.1972646E+00 ( -5.368eV)
-0.1995886E+00 ( -5.431eV)
-0.2108995E+00 ( -5.739eV)
-0.2110687E+00 ( -5.744eV)
-0.2237838E+00 ( -6.090eV)
-0.2254891E+00 ( -6.136eV)
-0.2277251E+00 ( -6.197eV)
-0.2342915E+00 ( -6.375eV)
-0.2841294E+00 ( -7.732eV)
-0.3099035E+00 ( -8.433eV)
-0.3136393E+00 ( -8.535eV)
-0.3266425E+00 ( -8.888eV)
-0.3731805E+00 ( -10.155eV)
-0.3902039E+00 ( -10.618eV)
-0.4002579E+00 ( -10.892eV)
-0.4167146E+00 ( -11.339eV)
-0.4252370E+00 ( -11.571eV)
-0.4318070E+00 ( -11.750eV)
-0.4329359E+00 ( -11.781eV)
-0.4358772E+00 ( -11.861eV)
-0.4474959E+00 ( -12.177eV)
-0.4679186E+00 ( -12.733eV)
-0.4693067E+00 ( -12.771eV)
-0.4985333E+00 ( -13.566eV)
-0.5042324E+00 ( -13.721eV)
-0.5468719E+00 ( -14.881eV)
-0.6191872E+00 ( -16.849eV)
-0.6379733E+00 ( -17.360eV)
-0.6681838E+00 ( -18.182eV)
-0.7488397E+00 ( -20.377eV)
-0.7530540E+00 ( -20.492eV)
-0.8271429E+00 ( -22.508eV)
-0.9489797E+00 ( -25.823eV)
-0.9869218E+00 ( -26.856eV)
-0.9895621E+00 ( -26.928eV)
-0.1130872E+01 ( -30.773eV)
-0.1165248E+01 ( -31.708eV)
-0.1167651E+01 ( -31.774eV)
Total PSPW energy : -0.1676191250E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( -0.0076, 0.0120, -0.0006 )
spin down ( -0.0076, 0.0120, -0.0006 )
total ( -0.0076, 0.0120, -0.0006 )
ionic ( -0.0106, 0.0182, -0.0009 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.2512, 0.5151, -0.0178 ) au
|mu| = 0.5734 au, 1.4573 Debye
Translation force removed: ( 0.00004 0.00002 -0.00000)
============= Ion Gradients =================
Ion Forces:
1 C ( 0.004903 -0.008862 0.000593 )
2 C ( -0.005295 0.009499 -0.000149 )
3 H ( 0.005111 0.007603 0.008363 )
4 H ( -0.009129 -0.001497 -0.008812 )
5 C ( 0.001311 0.007612 -0.010538 )
6 N ( 0.001887 0.001594 -0.000820 )
7 O ( 0.001810 0.000280 0.009197 )
8 O ( -0.002306 0.000484 -0.009622 )
9 C ( 0.000832 -0.001573 0.002714 )
10 C ( 0.005098 -0.008648 0.000464 )
11 N ( -0.000527 -0.000267 -0.000004 )
12 O ( 0.000244 -0.001515 -0.000262 )
13 O ( 0.001571 -0.000014 0.000390 )
14 C ( 0.001415 -0.001783 -0.002720 )
15 C ( -0.007887 0.003476 0.009841 )
16 N ( -0.001966 -0.000700 0.000749 )
17 O ( -0.000720 -0.001996 -0.008451 )
18 O ( -0.000224 0.002325 0.008682 )
19 H ( 0.005266 -0.000410 0.001581 )
20 H ( -0.002259 -0.004923 -0.001320 )
C.O.M. ( 0.000000 0.000000 -0.000000 )
===============================================
|F| = 0.377578E-01
|F|/nion = 0.188789E-02
max|Fatom|= 0.130819E-01 ( 0.673eV/Angstrom)
output psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H4C7N3O6-tnt-0-/pspw-pbe0-151724.movecs
== Timing ==
cputime in seconds
prologue : 0.954712E+01
main loop : 0.119204E+04
epilogue : 0.157216E+01
total : 0.120316E+04
cputime/step: 0.133937E+02 ( 89 evalulations, 39 linesearches)
Time spent doing total step percent
total time : 0.120316E+04 0.135186E+02 100.0 %
i/o time : 0.248180E+01 0.278854E-01 0.2 %
FFTs : 0.113567E+04 0.127603E+02 94.4 %
dot products : 0.401388E+00 0.450997E-02 0.0 %
geodesic : 0.449988E+00 0.505604E-02 0.0 %
ffm_dgemm : 0.828385E-01 0.930769E-03 0.0 %
fmf_dgemm : 0.320364E+00 0.359960E-02 0.0 %
mmm_dgemm : 0.879874E-02 0.988623E-04 0.0 %
m_diagonalize : 0.104179E-01 0.117055E-03 0.0 %
exchange correlation : 0.635475E+00 0.714016E-02 0.1 %
local pseudopotentials : 0.170754E-01 0.191858E-03 0.0 %
non-local pseudopotentials : 0.390924E+00 0.439241E-02 0.0 %
structure factors : 0.208762E-01 0.234565E-03 0.0 %
phase factors : 0.804370E-04 0.903787E-06 0.0 %
masking and packing : 0.690529E+00 0.775876E-02 0.1 %
queue fft : 0.430677E+01 0.483906E-01 0.4 %
queue fft (serial) : 0.160598E+01 0.180447E-01 0.1 %
queue fft (message passing): 0.259285E+01 0.291332E-01 0.2 %
HFX potential : 0.118369E+04 0.132999E+02 98.4 %
non-local psp FFM : 0.217262E+00 0.244115E-02 0.0 %
non-local psp FMF : 0.128989E+00 0.144932E-02 0.0 %
non-local psp FFM A : 0.194664E-01 0.218724E-03 0.0 %
non-local psp FFM B : 0.143011E+00 0.160687E-02 0.0 %
== HFX Counters ==
HFX Evalulations = 89
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Mar 12 14:12:18 2022 <<<
no constraints, skipping 0.000000000000000E+000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 2 -167.61912499 -7.6D-03 0.01803 0.00389 0.03808 0.13670 7028.6
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.33389 -0.01803
2 Stretch 1 5 1.43439 -0.00797
3 Stretch 1 15 1.43532 -0.00770
4 Stretch 2 3 1.05728 -0.00419
5 Stretch 2 4 1.05679 -0.00426
6 Stretch 5 6 1.44290 -0.00276
7 Stretch 5 9 1.33575 -0.01139
8 Stretch 6 7 1.21792 0.00753
9 Stretch 6 8 1.21819 0.00864
10 Stretch 9 10 1.38284 -0.00757
11 Stretch 9 19 1.05612 -0.00532
12 Stretch 10 11 1.39487 -0.00236
13 Stretch 10 14 1.38071 -0.00764
14 Stretch 11 12 1.22984 -0.00020
15 Stretch 11 13 1.23065 0.00073
16 Stretch 14 15 1.33740 -0.01148
17 Stretch 14 20 1.05609 -0.00538
18 Stretch 15 16 1.43939 -0.00282
19 Stretch 16 17 1.21829 0.00677
20 Stretch 16 18 1.21871 0.00752
21 Bend 1 2 3 120.12730 -0.00060
22 Bend 1 2 4 120.30519 -0.00060
23 Bend 1 5 6 118.19821 -0.00046
24 Bend 1 5 9 125.68966 0.00041
25 Bend 1 15 14 125.56220 0.00044
26 Bend 1 15 16 118.44823 -0.00048
27 Bend 2 1 5 124.70339 0.00000
28 Bend 2 1 15 125.12256 0.00009
29 Bend 3 2 4 119.56552 0.00120
30 Bend 5 1 15 110.17400 -0.00010
31 Bend 5 6 7 117.17714 -0.00222
32 Bend 5 6 8 117.61679 -0.00136
33 Bend 5 9 10 119.50716 -0.00100
34 Bend 5 9 19 120.71183 0.00017
35 Bend 6 5 9 116.10227 0.00005
36 Bend 7 6 8 125.20593 0.00358
37 Bend 9 10 11 120.19511 -0.00071
38 Bend 9 10 14 119.46160 0.00133
39 Bend 10 9 19 119.78059 0.00083
40 Bend 10 11 12 118.48585 -0.00073
41 Bend 10 11 13 118.62216 -0.00049
42 Bend 10 14 15 119.58035 -0.00107
43 Bend 10 14 20 119.79469 0.00077
44 Bend 11 10 14 120.34328 -0.00062
45 Bend 12 11 13 122.89198 0.00121
46 Bend 14 15 16 115.97512 0.00005
47 Bend 15 14 20 120.62461 0.00030
48 Bend 15 16 17 117.34491 -0.00195
49 Bend 15 16 18 117.56446 -0.00145
50 Bend 17 16 18 125.09005 0.00340
51 Torsion 1 5 6 7 -61.45685 -0.00154
52 Torsion 1 5 6 8 118.41497 -0.00133
53 Torsion 1 5 9 10 1.55106 -0.00043
54 Torsion 1 5 9 19 -178.21518 -0.00050
55 Torsion 1 15 14 10 1.49216 -0.00042
56 Torsion 1 15 14 20 -178.29339 -0.00047
57 Torsion 1 15 16 17 -58.60440 -0.00167
58 Torsion 1 15 16 18 121.13418 -0.00157
59 Torsion 2 1 5 6 0.30258 0.00004
60 Torsion 2 1 5 9 179.11188 0.00020
61 Torsion 2 1 15 14 179.32470 0.00018
62 Torsion 2 1 15 16 0.76743 0.00007
63 Torsion 3 2 1 5 28.81788 0.00529
64 Torsion 3 2 1 15 -151.09682 0.00529
65 Torsion 4 2 1 5 -150.66677 0.00541
66 Torsion 4 2 1 15 29.41852 0.00541
67 Torsion 5 1 15 14 -0.60060 0.00017
68 Torsion 5 1 15 16 -179.15786 0.00007
69 Torsion 5 9 10 11 179.42153 0.00019
70 Torsion 5 9 10 14 -0.57220 0.00019
71 Torsion 6 5 1 15 -179.77175 0.00004
72 Torsion 6 5 9 10 -179.61750 -0.00028
73 Torsion 6 5 9 19 0.61626 -0.00034
74 Torsion 7 6 5 9 119.62004 -0.00169
75 Torsion 8 6 5 9 -60.50814 -0.00148
76 Torsion 9 5 1 15 -0.96245 0.00020
77 Torsion 9 10 11 12 -0.87306 0.00020
78 Torsion 9 10 11 13 179.16992 0.00021
79 Torsion 9 10 14 15 -0.86748 0.00019
80 Torsion 9 10 14 20 178.91988 0.00024
81 Torsion 10 14 15 16 -179.91889 -0.00033
82 Torsion 11 10 9 19 -0.81003 0.00025
83 Torsion 11 10 14 15 179.13880 0.00019
84 Torsion 11 10 14 20 -1.07384 0.00024
85 Torsion 12 11 10 14 179.12062 0.00020
86 Torsion 13 11 10 14 -0.83640 0.00021
87 Torsion 14 10 9 19 179.19624 0.00025
88 Torsion 14 15 16 17 122.70109 -0.00177
89 Torsion 14 15 16 18 -57.56033 -0.00167
90 Torsion 16 15 14 20 0.29556 -0.00038
Restricting large step in mode 1 eval= 1.9D-02 step=-5.4D-01 new=-3.0D-01
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Sat Mar 12 14:12:18 2022 <<<
================ input data ========================
input psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H4C7N3O6-tnt-0-/pspw-pbe0-151724.movecs
number of processors used: 72
processor grid : 72 x 1
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE0 (White and Bird) parameterization
- HFX relaxed
- HFX restricted orbitals : 1 2 3 4 5 6 7 8 9 10
- HFX restricted orbitals : 11 12 13 14 15 16 17 18 19 20
- HFX restricted orbitals : 21 22 23 24 25 26 27 28 29 30
- HFX restricted orbitals : 31 32 33 34 35 36 37 38 39 40
- HFX restricted orbitals : 41 42
- HFX free-space coulomb solver
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
elements involved in the cluster:
1: 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: 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
3: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
total charge: -1.000
atomic composition:
C : 7 H : 4 N : 3 O : 6
number of electrons: spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
number of orbitals : spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -14.301 24.388 -1.151 >
a2=< 22.634 13.241 -0.669 >
a3=< 0.026 0.853 17.757 >
reciprocal: b1=< -0.112 0.191 -0.009 >
b2=< 0.207 0.121 -0.006 >
b3=< 0.001 0.017 0.353 >
lattice: a= 28.295 b= 26.231 c= 17.777
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 13194.4
density cutoff=100.000 fft=128x120x 84( 315057 waves 4375 per task)
wavefnc cutoff= 50.000 fft=128x120x 84( 111423 waves 1547 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 Sat Mar 12 14:12:27 2022 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1676206984E+03 -0.10165E-02 0.71245E-01
- 10 steepest descent iterations performed
20 -0.1676232854E+03 -0.27693E-04 0.11593E-03
30 -0.1676233948E+03 -0.25503E-05 0.84380E-05
40 -0.1676234053E+03 -0.40089E-06 0.58330E-06
50 -0.1676234064E+03 -0.91833E-07 0.50503E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Mar 12 14:37:56 2022 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1676234064E+03 ( -0.83812E+01/ion)
total orbital energy: -0.4089933915E+02 ( -0.97379E+00/electron)
hartree energy : 0.7080521871E+03 ( 0.16858E+02/electron)
exc-corr energy : -0.3264870941E+02 ( -0.77735E+00/electron)
HF exchange energy : -0.9682599889E+01 ( -0.23054E+00/electron)
ion-ion energy : 0.5619002566E+03 ( 0.28095E+02/ion)
kinetic (planewave) : 0.1175675928E+03 ( 0.27992E+01/electron)
V_local (planewave) : -0.1507356823E+04 ( -0.35889E+02/electron)
V_nl (planewave) : -0.5455310278E+01 ( -0.12989E+00/electron)
V_Coul (planewave) : 0.1416104374E+04 ( 0.33717E+02/electron)
V_xc. (planewave) : -0.4239397273E+02 ( -0.10094E+01/electron)
K.S. HFX energy : -0.1936519978E+02 ( -0.46108E+00/electron)
Virial Coefficient : -0.1183163905E+01
orbital energies:
-0.7953010E-01 ( -2.164eV)
-0.1740960E+00 ( -4.737eV)
-0.1741786E+00 ( -4.740eV)
-0.1923465E+00 ( -5.234eV)
-0.1963925E+00 ( -5.344eV)
-0.2001545E+00 ( -5.447eV)
-0.2100319E+00 ( -5.715eV)
-0.2122588E+00 ( -5.776eV)
-0.2233232E+00 ( -6.077eV)
-0.2261964E+00 ( -6.155eV)
-0.2272969E+00 ( -6.185eV)
-0.2331211E+00 ( -6.344eV)
-0.2834074E+00 ( -7.712eV)
-0.3078655E+00 ( -8.378eV)
-0.3145450E+00 ( -8.559eV)
-0.3237358E+00 ( -8.809eV)
-0.3726032E+00 ( -10.139eV)
-0.3914591E+00 ( -10.652eV)
-0.3996665E+00 ( -10.876eV)
-0.4170013E+00 ( -11.347eV)
-0.4235844E+00 ( -11.526eV)
-0.4318369E+00 ( -11.751eV)
-0.4328384E+00 ( -11.778eV)
-0.4357479E+00 ( -11.857eV)
-0.4477405E+00 ( -12.184eV)
-0.4678697E+00 ( -12.731eV)
-0.4688490E+00 ( -12.758eV)
-0.4981293E+00 ( -13.555eV)
-0.5033525E+00 ( -13.697eV)
-0.5470232E+00 ( -14.885eV)
-0.6182954E+00 ( -16.825eV)
-0.6380369E+00 ( -17.362eV)
-0.6672740E+00 ( -18.158eV)
-0.7481550E+00 ( -20.358eV)
-0.7520748E+00 ( -20.465eV)
-0.8240779E+00 ( -22.424eV)
-0.9458425E+00 ( -25.738eV)
-0.9861914E+00 ( -26.836eV)
-0.9891346E+00 ( -26.916eV)
-0.1127775E+01 ( -30.689eV)
-0.1166817E+01 ( -31.751eV)
-0.1169813E+01 ( -31.832eV)
Total PSPW energy : -0.1676234064E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( -0.0053, 0.0082, -0.0003 )
spin down ( -0.0053, 0.0082, -0.0003 )
total ( -0.0053, 0.0082, -0.0003 )
ionic ( -0.0086, 0.0149, -0.0006 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.2791, 0.5617, -0.0210 ) au
|mu| = 0.6276 au, 1.5951 Debye
output psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H4C7N3O6-tnt-0-/pspw-pbe0-151724.movecs
== Timing ==
cputime in seconds
prologue : 0.938508E+01
main loop : 0.152851E+04
epilogue : 0.156200E+01
total : 0.153946E+04
cputime/step: 0.134080E+02 ( 114 evalulations, 46 linesearches)
Time spent doing total step percent
total time : 0.153946E+04 0.135041E+02 100.0 %
i/o time : 0.231281E+01 0.202878E-01 0.2 %
FFTs : 0.145506E+04 0.127637E+02 94.5 %
dot products : 0.468207E+00 0.410708E-02 0.0 %
geodesic : 0.528634E+00 0.463714E-02 0.0 %
ffm_dgemm : 0.106971E+00 0.938344E-03 0.0 %
fmf_dgemm : 0.381868E+00 0.334972E-02 0.0 %
mmm_dgemm : 0.114198E-01 0.100174E-03 0.0 %
m_diagonalize : 0.121681E-01 0.106738E-03 0.0 %
exchange correlation : 0.805791E+00 0.706835E-02 0.1 %
local pseudopotentials : 0.400942E-02 0.351703E-04 0.0 %
non-local pseudopotentials : 0.472493E+00 0.414468E-02 0.0 %
structure factors : 0.261895E-01 0.229733E-03 0.0 %
phase factors : 0.707800E-04 0.620877E-06 0.0 %
masking and packing : 0.912613E+00 0.800538E-02 0.1 %
queue fft : 0.559997E+01 0.491225E-01 0.4 %
queue fft (serial) : 0.206888E+01 0.181481E-01 0.1 %
queue fft (message passing): 0.339176E+01 0.297523E-01 0.2 %
HFX potential : 0.151787E+04 0.133146E+02 98.6 %
non-local psp FFM : 0.272513E+00 0.239046E-02 0.0 %
non-local psp FMF : 0.166578E+00 0.146121E-02 0.0 %
non-local psp FFM A : 0.249290E-01 0.218675E-03 0.0 %
non-local psp FFM B : 0.184152E+00 0.161537E-02 0.0 %
== HFX Counters ==
HFX Evalulations = 114
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Mar 12 14:37:57 2022 <<<
Line search:
step= 1.00 grad=-5.6D-03 hess= 1.3D-03 energy= -167.623406 mode=downhill
new step= 2.13 predicted energy= -167.625078
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
--------
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 -0.69661877 1.17667364 -0.05241551
2 C 6.0000 -1.38158522 2.34470137 -0.10544135
3 H 1.0000 -0.91814838 3.23168140 -0.47413805
4 H 1.0000 -2.39371558 2.40183130 0.22463406
5 C 6.0000 0.75781972 1.05535401 -0.06589806
6 N 7.0000 1.54239056 2.27577243 -0.13752593
7 O 8.0000 1.38119862 3.01527610 -1.08792584
8 O 8.0000 2.32371801 2.51397980 0.75828231
9 C 6.0000 1.45293256 -0.10163152 0.01020316
10 C 6.0000 0.78778106 -1.33250212 0.06567205
11 N 7.0000 1.49707273 -2.52764746 0.12527609
12 O 8.0000 2.73602464 -2.49374738 0.10634802
13 O 8.0000 0.87135973 -3.59451518 0.19520114
14 C 6.0000 -0.60971516 -1.32147926 0.05908302
15 C 6.0000 -1.29358922 -0.15354438 0.02494650
16 N 7.0000 -2.73802804 -0.25792130 0.03439572
17 O 8.0000 -3.35902597 0.34699858 0.88800431
18 O 8.0000 -3.27533238 -0.94049488 -0.81459524
19 H 1.0000 2.52048283 -0.09416003 0.03462557
20 H 1.0000 -1.13150522 -2.25314511 0.07653413
Atomic Mass
-----------
C 12.000000
H 1.007825
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1086.9862810695
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.5426321382 0.9506076267 -0.0073826279
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Sat Mar 12 14:37:58 2022 <<<
================ input data ========================
input psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H4C7N3O6-tnt-0-/pspw-pbe0-151724.movecs
number of processors used: 72
processor grid : 72 x 1
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE0 (White and Bird) parameterization
- HFX relaxed
- HFX restricted orbitals : 1 2 3 4 5 6 7 8 9 10
- HFX restricted orbitals : 11 12 13 14 15 16 17 18 19 20
- HFX restricted orbitals : 21 22 23 24 25 26 27 28 29 30
- HFX restricted orbitals : 31 32 33 34 35 36 37 38 39 40
- HFX restricted orbitals : 41 42
- HFX free-space coulomb solver
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
elements involved in the cluster:
1: 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: 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
3: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
total charge: -1.000
atomic composition:
C : 7 H : 4 N : 3 O : 6
number of electrons: spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
number of orbitals : spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -14.301 24.388 -1.151 >
a2=< 22.634 13.241 -0.669 >
a3=< 0.026 0.853 17.757 >
reciprocal: b1=< -0.112 0.191 -0.009 >
b2=< 0.207 0.121 -0.006 >
b3=< 0.001 0.017 0.353 >
lattice: a= 28.295 b= 26.231 c= 17.777
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 13194.4
density cutoff=100.000 fft=128x120x 84( 315057 waves 4375 per task)
wavefnc cutoff= 50.000 fft=128x120x 84( 111423 waves 1547 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 Sat Mar 12 14:38:07 2022 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1676217214E+03 -0.12908E-02 0.89942E-01
- 10 steepest descent iterations performed
20 -0.1676250172E+03 -0.35435E-04 0.14883E-03
30 -0.1676251568E+03 -0.32372E-05 0.10737E-04
40 -0.1676251703E+03 -0.52016E-06 0.80096E-06
50 -0.1676251720E+03 -0.71097E-07 0.13837E-06
60 -0.1676251721E+03 -0.52310E-07 0.65175E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Mar 12 15:06:21 2022 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1676251721E+03 ( -0.83813E+01/ion)
total orbital energy: -0.4086442891E+02 ( -0.97296E+00/electron)
hartree energy : 0.7054926768E+03 ( 0.16797E+02/electron)
exc-corr energy : -0.3260952128E+02 ( -0.77642E+00/electron)
HF exchange energy : -0.9669408614E+01 ( -0.23022E+00/electron)
ion-ion energy : 0.5593295417E+03 ( 0.27966E+02/ion)
kinetic (planewave) : 0.1173673747E+03 ( 0.27945E+01/electron)
V_local (planewave) : -0.1502105461E+04 ( -0.35764E+02/electron)
V_nl (planewave) : -0.5430373916E+01 ( -0.12929E+00/electron)
V_Coul (planewave) : 0.1410985354E+04 ( 0.33595E+02/electron)
V_xc. (planewave) : -0.4234250456E+02 ( -0.10082E+01/electron)
K.S. HFX energy : -0.1933881723E+02 ( -0.46045E+00/electron)
Virial Coefficient : -0.1183403708E+01
orbital energies:
-0.8232851E-01 ( -2.240eV)
-0.1733130E+00 ( -4.716eV)
-0.1743051E+00 ( -4.743eV)
-0.1932385E+00 ( -5.258eV)
-0.1954030E+00 ( -5.317eV)
-0.2007640E+00 ( -5.463eV)
-0.2092165E+00 ( -5.693eV)
-0.2138549E+00 ( -5.819eV)
-0.2228317E+00 ( -6.064eV)
-0.2260551E+00 ( -6.151eV)
-0.2268546E+00 ( -6.173eV)
-0.2326963E+00 ( -6.332eV)
-0.2827739E+00 ( -7.695eV)
-0.3054972E+00 ( -8.313eV)
-0.3154767E+00 ( -8.585eV)
-0.3207251E+00 ( -8.727eV)
-0.3718720E+00 ( -10.119eV)
-0.3927590E+00 ( -10.688eV)
-0.3989875E+00 ( -10.857eV)
-0.4172674E+00 ( -11.355eV)
-0.4217298E+00 ( -11.476eV)
-0.4318557E+00 ( -11.751eV)
-0.4327460E+00 ( -11.776eV)
-0.4356341E+00 ( -11.854eV)
-0.4480624E+00 ( -12.192eV)
-0.4677825E+00 ( -12.729eV)
-0.4684688E+00 ( -12.748eV)
-0.4976789E+00 ( -13.543eV)
-0.5023646E+00 ( -13.670eV)
-0.5471331E+00 ( -14.888eV)
-0.6173407E+00 ( -16.799eV)
-0.6381859E+00 ( -17.366eV)
-0.6662059E+00 ( -18.129eV)
-0.7474772E+00 ( -20.340eV)
-0.7510371E+00 ( -20.437eV)
-0.8207605E+00 ( -22.334eV)
-0.9423098E+00 ( -25.642eV)
-0.9853278E+00 ( -26.812eV)
-0.9886026E+00 ( -26.901eV)
-0.1124280E+01 ( -30.593eV)
-0.1168663E+01 ( -31.801eV)
-0.1172347E+01 ( -31.901eV)
Total PSPW energy : -0.1676251721E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( -0.0027, 0.0039, 0.0000 )
spin down ( -0.0027, 0.0039, 0.0000 )
total ( -0.0027, 0.0039, 0.0000 )
ionic ( -0.0064, 0.0112, -0.0003 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.3097, 0.6127, -0.0246 ) au
|mu| = 0.6870 au, 1.7460 Debye
Translation force removed: ( 0.00004 -0.00005 0.00001)
============= Ion Gradients =================
Ion Forces:
1 C ( 0.001052 -0.001924 0.000225 )
2 C ( 0.005328 -0.008562 0.000659 )
3 H ( 0.001706 -0.000652 0.007168 )
4 H ( -0.000059 -0.002485 -0.007245 )
5 C ( -0.004245 -0.001053 -0.006751 )
6 N ( 0.002081 0.004570 -0.001573 )
7 O ( -0.005889 -0.003438 0.000239 )
8 O ( 0.001652 -0.005494 0.001625 )
9 C ( -0.001702 0.000739 0.002601 )
10 C ( -0.005248 0.009885 -0.000411 )
11 N ( 0.006540 -0.010512 0.000542 )
12 O ( -0.010826 0.001838 -0.000108 )
13 O ( 0.003413 0.009646 -0.000391 )
14 C ( 0.000296 0.001404 -0.002913 )
15 C ( 0.002852 0.003598 0.006180 )
16 N ( -0.005654 0.000306 0.001243 )
17 O ( 0.005888 0.002836 -0.001725 )
18 O ( 0.004443 -0.003561 0.000516 )
19 H ( -0.002265 0.000965 0.000455 )
20 H ( 0.000392 0.002497 -0.000651 )
C.O.M. ( 0.000000 0.000000 0.000000 )
===============================================
|F| = 0.332327E-01
|F|/nion = 0.166164E-02
max|Fatom|= 0.123924E-01 ( 0.637eV/Angstrom)
output psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H4C7N3O6-tnt-0-/pspw-pbe0-151724.movecs
== Timing ==
cputime in seconds
prologue : 0.954783E+01
main loop : 0.169389E+04
epilogue : 0.153867E+01
total : 0.170497E+04
cputime/step: 0.134436E+02 ( 126 evalulations, 51 linesearches)
Time spent doing total step percent
total time : 0.170498E+04 0.135315E+02 100.0 %
i/o time : 0.243862E+01 0.193541E-01 0.1 %
FFTs : 0.161117E+04 0.127871E+02 94.5 %
dot products : 0.527062E+00 0.418303E-02 0.0 %
geodesic : 0.587310E+00 0.466119E-02 0.0 %
ffm_dgemm : 0.115295E+00 0.915036E-03 0.0 %
fmf_dgemm : 0.424876E+00 0.337203E-02 0.0 %
mmm_dgemm : 0.128769E-01 0.102198E-03 0.0 %
m_diagonalize : 0.135103E-01 0.107225E-03 0.0 %
exchange correlation : 0.888164E+00 0.704892E-02 0.1 %
local pseudopotentials : 0.173083E-01 0.137367E-03 0.0 %
non-local pseudopotentials : 0.535208E+00 0.424769E-02 0.0 %
structure factors : 0.293992E-01 0.233327E-03 0.0 %
phase factors : 0.788150E-04 0.625516E-06 0.0 %
masking and packing : 0.101123E+01 0.802566E-02 0.1 %
queue fft : 0.616157E+01 0.489013E-01 0.4 %
queue fft (serial) : 0.229980E+01 0.182524E-01 0.1 %
queue fft (message passing): 0.370742E+01 0.294240E-01 0.2 %
HFX potential : 0.168209E+04 0.133499E+02 98.7 %
non-local psp FFM : 0.295631E+00 0.234628E-02 0.0 %
non-local psp FMF : 0.184477E+00 0.146410E-02 0.0 %
non-local psp FFM A : 0.266486E-01 0.211497E-03 0.0 %
non-local psp FFM B : 0.201312E+00 0.159771E-02 0.0 %
== HFX Counters ==
HFX Evalulations = 126
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Mar 12 15:06:23 2022 <<<
no constraints, skipping 0.000000000000000E+000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 3 -167.62517205 -6.0D-03 0.01373 0.00348 0.06804 0.23574 10273.4
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.35509 0.01373
2 Stretch 1 5 1.45955 0.00984
3 Stretch 1 15 1.46008 0.00982
4 Stretch 2 3 1.06651 0.00229
5 Stretch 2 4 1.06612 0.00234
6 Stretch 5 6 1.45262 0.00491
7 Stretch 5 9 1.35188 0.00929
8 Stretch 6 7 1.21495 0.00161
9 Stretch 6 8 1.21231 -0.00127
10 Stretch 9 10 1.40019 0.00681
11 Stretch 9 19 1.06786 0.00224
12 Stretch 10 11 1.39105 0.00118
13 Stretch 10 14 1.39756 0.00679
14 Stretch 11 12 1.23956 0.01079
15 Stretch 11 13 1.23879 0.01001
16 Stretch 14 15 1.35385 0.00931
17 Stretch 14 20 1.06798 0.00236
18 Stretch 15 16 1.44824 0.00466
19 Stretch 16 17 1.21664 0.00285
20 Stretch 16 18 1.21466 0.00029
21 Bend 1 2 3 120.71297 0.00020
22 Bend 1 2 4 120.92726 0.00030
23 Bend 1 5 6 117.95881 -0.00034
24 Bend 1 5 9 125.66164 0.00005
25 Bend 1 15 14 125.50352 0.00011
26 Bend 1 15 16 118.28100 -0.00044
27 Bend 2 1 5 125.09889 0.00127
28 Bend 2 1 15 125.49930 0.00119
29 Bend 3 2 4 118.35892 -0.00051
30 Bend 5 1 15 109.40175 -0.00245
31 Bend 5 6 7 118.57364 0.00284
32 Bend 5 6 8 118.47291 0.00166
33 Bend 5 9 10 120.68446 0.00165
34 Bend 5 9 19 120.61944 -0.00035
35 Bend 6 5 9 116.36515 0.00029
36 Bend 7 6 8 122.95217 -0.00450
37 Bend 9 10 11 120.98038 0.00031
38 Bend 9 10 14 117.89818 -0.00095
39 Bend 10 9 19 118.69525 -0.00130
40 Bend 10 11 12 119.04492 0.00093
41 Bend 10 11 13 118.99926 0.00074
42 Bend 10 14 15 120.79934 0.00160
43 Bend 10 14 20 118.79000 -0.00128
44 Bend 11 10 14 121.12143 0.00065
45 Bend 12 11 13 121.95581 -0.00166
46 Bend 14 15 16 116.19758 0.00033
47 Bend 15 14 20 120.40996 -0.00033
48 Bend 15 16 17 118.54346 0.00249
49 Bend 15 16 18 118.49822 0.00155
50 Bend 17 16 18 122.95731 -0.00405
51 Torsion 1 5 6 7 -58.97432 -0.00139
52 Torsion 1 5 6 8 120.62768 -0.00158
53 Torsion 1 5 9 10 2.24524 -0.00020
54 Torsion 1 5 9 19 -177.41502 -0.00022
55 Torsion 1 15 14 10 2.15349 -0.00019
56 Torsion 1 15 14 20 -177.53737 -0.00020
57 Torsion 1 15 16 17 -55.91793 -0.00157
58 Torsion 1 15 16 18 123.72843 -0.00177
59 Torsion 2 1 5 6 0.19495 0.00010
60 Torsion 2 1 5 9 178.76002 0.00018
61 Torsion 2 1 15 14 179.01896 0.00011
62 Torsion 2 1 15 16 0.62120 0.00007
63 Torsion 3 2 1 5 20.05613 0.00325
64 Torsion 3 2 1 15 -159.85092 0.00325
65 Torsion 4 2 1 5 -159.60235 0.00330
66 Torsion 4 2 1 15 20.49061 0.00331
67 Torsion 5 1 15 14 -0.90041 0.00011
68 Torsion 5 1 15 16 -179.29817 0.00008
69 Torsion 5 9 10 11 179.09595 0.00008
70 Torsion 5 9 10 14 -0.89746 0.00008
71 Torsion 6 5 1 15 -179.88528 0.00009
72 Torsion 6 5 9 10 -179.16935 -0.00013
73 Torsion 6 5 9 19 1.17039 -0.00015
74 Torsion 7 6 5 9 122.32685 -0.00146
75 Torsion 8 6 5 9 -58.07116 -0.00165
76 Torsion 9 5 1 15 -1.32021 0.00017
77 Torsion 9 10 11 12 -1.19233 0.00007
78 Torsion 9 10 11 13 178.83492 0.00008
79 Torsion 9 10 14 15 -1.19128 0.00012
80 Torsion 9 10 14 20 178.50451 0.00012
81 Torsion 10 14 15 16 -179.41902 -0.00017
82 Torsion 11 10 9 19 -1.23736 0.00010
83 Torsion 11 10 14 15 178.81533 0.00011
84 Torsion 11 10 14 20 -1.48888 0.00012
85 Torsion 12 11 10 14 178.80086 0.00008
86 Torsion 13 11 10 14 -1.17189 0.00009
87 Torsion 14 10 9 19 178.76924 0.00010
88 Torsion 14 15 16 17 125.53571 -0.00160
89 Torsion 14 15 16 18 -54.81793 -0.00180
90 Torsion 16 15 14 20 0.89012 -0.00017
Restricting large step in mode 1 eval= 9.5D-03 step=-6.8D-01 new=-3.0D-01
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Sat Mar 12 15:06:23 2022 <<<
================ input data ========================
input psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H4C7N3O6-tnt-0-/pspw-pbe0-151724.movecs
number of processors used: 72
processor grid : 72 x 1
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE0 (White and Bird) parameterization
- HFX relaxed
- HFX restricted orbitals : 1 2 3 4 5 6 7 8 9 10
- HFX restricted orbitals : 11 12 13 14 15 16 17 18 19 20
- HFX restricted orbitals : 21 22 23 24 25 26 27 28 29 30
- HFX restricted orbitals : 31 32 33 34 35 36 37 38 39 40
- HFX restricted orbitals : 41 42
- HFX free-space coulomb solver
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
elements involved in the cluster:
1: 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: 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
3: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
total charge: -1.000
atomic composition:
C : 7 H : 4 N : 3 O : 6
number of electrons: spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
number of orbitals : spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -14.301 24.388 -1.151 >
a2=< 22.634 13.241 -0.669 >
a3=< 0.026 0.853 17.757 >
reciprocal: b1=< -0.112 0.191 -0.009 >
b2=< 0.207 0.121 -0.006 >
b3=< 0.001 0.017 0.353 >
lattice: a= 28.295 b= 26.231 c= 17.777
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 13194.4
density cutoff=100.000 fft=128x120x 84( 315057 waves 4375 per task)
wavefnc cutoff= 50.000 fft=128x120x 84( 111423 waves 1547 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 Sat Mar 12 15:06:32 2022 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1676250357E+03 -0.11553E-02 0.79469E-01
- 10 steepest descent iterations performed
20 -0.1676281862E+03 -0.32576E-04 0.13754E-03
30 -0.1676283181E+03 -0.31802E-05 0.12833E-04
40 -0.1676283331E+03 -0.62738E-06 0.11034E-05
50 -0.1676283355E+03 -0.11423E-06 0.14655E-06
60 -0.1676283356E+03 -0.88339E-07 0.85370E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Mar 12 15:34:47 2022 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1676283356E+03 ( -0.83814E+01/ion)
total orbital energy: -0.4087995762E+02 ( -0.97333E+00/electron)
hartree energy : 0.7077752103E+03 ( 0.16852E+02/electron)
exc-corr energy : -0.3265039927E+02 ( -0.77739E+00/electron)
HF exchange energy : -0.9684275142E+01 ( -0.23058E+00/electron)
ion-ion energy : 0.5615965482E+03 ( 0.28080E+02/ion)
kinetic (planewave) : 0.1175905684E+03 ( 0.27998E+01/electron)
V_local (planewave) : -0.1506783955E+04 ( -0.35876E+02/electron)
V_nl (planewave) : -0.5472033130E+01 ( -0.13029E+00/electron)
V_Coul (planewave) : 0.1415550421E+04 ( 0.33704E+02/electron)
V_xc. (planewave) : -0.4239640827E+02 ( -0.10094E+01/electron)
K.S. HFX energy : -0.1936855028E+02 ( -0.46116E+00/electron)
Virial Coefficient : -0.1182934802E+01
orbital energies:
-0.8108313E-01 ( -2.206eV)
-0.1727077E+00 ( -4.700eV)
-0.1740879E+00 ( -4.737eV)
-0.1937913E+00 ( -5.273eV)
-0.1954511E+00 ( -5.319eV)
-0.1994229E+00 ( -5.427eV)
-0.2095353E+00 ( -5.702eV)
-0.2125768E+00 ( -5.785eV)
-0.2229402E+00 ( -6.067eV)
-0.2255026E+00 ( -6.136eV)
-0.2274819E+00 ( -6.190eV)
-0.2323613E+00 ( -6.323eV)
-0.2812146E+00 ( -7.652eV)
-0.3051912E+00 ( -8.305eV)
-0.3146697E+00 ( -8.563eV)
-0.3190999E+00 ( -8.683eV)
-0.3725210E+00 ( -10.137eV)
-0.3917430E+00 ( -10.660eV)
-0.3993618E+00 ( -10.867eV)
-0.4164964E+00 ( -11.334eV)
-0.4242674E+00 ( -11.545eV)
-0.4316333E+00 ( -11.745eV)
-0.4328812E+00 ( -11.779eV)
-0.4360168E+00 ( -11.865eV)
-0.4487842E+00 ( -12.212eV)
-0.4673878E+00 ( -12.718eV)
-0.4689597E+00 ( -12.761eV)
-0.4973198E+00 ( -13.533eV)
-0.5024822E+00 ( -13.673eV)
-0.5453776E+00 ( -14.841eV)
-0.6162174E+00 ( -16.768eV)
-0.6370857E+00 ( -17.336eV)
-0.6670502E+00 ( -18.152eV)
-0.7468792E+00 ( -20.324eV)
-0.7505215E+00 ( -20.423eV)
-0.8206935E+00 ( -22.332eV)
-0.9464361E+00 ( -25.754eV)
-0.9883288E+00 ( -26.894eV)
-0.9915308E+00 ( -26.981eV)
-0.1129710E+01 ( -30.741eV)
-0.1170075E+01 ( -31.840eV)
-0.1173101E+01 ( -31.922eV)
Total PSPW energy : -0.1676283356E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( -0.0043, 0.0058, 0.0000 )
spin down ( -0.0043, 0.0058, 0.0000 )
total ( -0.0043, 0.0058, 0.0000 )
ionic ( -0.0081, 0.0133, -0.0003 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.3133, 0.6291, -0.0271 ) au
|mu| = 0.7033 au, 1.7875 Debye
output psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H4C7N3O6-tnt-0-/pspw-pbe0-151724.movecs
== Timing ==
cputime in seconds
prologue : 0.940020E+01
main loop : 0.169495E+04
epilogue : 0.158282E+01
total : 0.170593E+04
cputime/step: 0.134520E+02 ( 126 evalulations, 51 linesearches)
Time spent doing total step percent
total time : 0.170593E+04 0.135392E+02 100.0 %
i/o time : 0.234831E+01 0.186374E-01 0.1 %
FFTs : 0.161237E+04 0.127966E+02 94.5 %
dot products : 0.515424E+00 0.409067E-02 0.0 %
geodesic : 0.589600E+00 0.467936E-02 0.0 %
ffm_dgemm : 0.116698E+00 0.926173E-03 0.0 %
fmf_dgemm : 0.424967E+00 0.337276E-02 0.0 %
mmm_dgemm : 0.129440E-01 0.102730E-03 0.0 %
m_diagonalize : 0.132699E-01 0.105317E-03 0.0 %
exchange correlation : 0.888604E+00 0.705241E-02 0.1 %
local pseudopotentials : 0.401965E-02 0.319020E-04 0.0 %
non-local pseudopotentials : 0.519707E+00 0.412465E-02 0.0 %
structure factors : 0.287934E-01 0.228519E-03 0.0 %
phase factors : 0.701480E-04 0.556730E-06 0.0 %
masking and packing : 0.100751E+01 0.799609E-02 0.1 %
queue fft : 0.614517E+01 0.487712E-01 0.4 %
queue fft (serial) : 0.229150E+01 0.181865E-01 0.1 %
queue fft (message passing): 0.369906E+01 0.293577E-01 0.2 %
HFX potential : 0.168325E+04 0.133592E+02 98.7 %
non-local psp FFM : 0.297931E+00 0.236453E-02 0.0 %
non-local psp FMF : 0.184368E+00 0.146324E-02 0.0 %
non-local psp FFM A : 0.271332E-01 0.215343E-03 0.0 %
non-local psp FFM B : 0.202866E+00 0.161005E-02 0.0 %
== HFX Counters ==
HFX Evalulations = 126
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Mar 12 15:34:49 2022 <<<
Line search:
step= 1.00 grad=-4.3D-03 hess= 1.1D-03 energy= -167.628336 mode=downhill
new step= 1.94 predicted energy= -167.629310
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
--------
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 -0.69017886 1.16711196 -0.05178422
2 C 6.0000 -1.36259263 2.31506841 -0.10293507
3 H 1.0000 -0.86888419 3.22327436 -0.35502528
4 H 1.0000 -2.40423237 2.34726897 0.10932073
5 C 6.0000 0.75826890 1.05415286 -0.06727420
6 N 7.0000 1.53605800 2.27007280 -0.14266059
7 O 8.0000 1.31072829 3.00900608 -1.07301100
8 O 8.0000 2.35277105 2.46868965 0.72862773
9 C 6.0000 1.44911246 -0.09041980 0.01343225
10 C 6.0000 0.77903296 -1.31528665 0.06443828
11 N 7.0000 1.48176593 -2.50509106 0.12398179
12 O 8.0000 2.70434230 -2.46517601 0.10464445
13 O 8.0000 0.85492394 -3.55373299 0.19351606
14 C 6.0000 -0.61501204 -1.31177751 0.05365404
15 C 6.0000 -1.29151871 -0.15374560 0.02557810
16 N 7.0000 -2.72866890 -0.25681159 0.03994860
17 O 8.0000 -3.32090460 0.40166820 0.86346817
18 O 8.0000 -3.24948999 -0.98975215 -0.77118818
19 H 1.0000 2.51490074 -0.08153777 0.04597627
20 H 1.0000 -1.13690577 -2.24150215 0.06255818
Atomic Mass
-----------
C 12.000000
H 1.007825
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1095.5452753353
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.9248241664 1.4379654654 -0.0173264530
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Sat Mar 12 15:34:49 2022 <<<
================ input data ========================
input psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H4C7N3O6-tnt-0-/pspw-pbe0-151724.movecs
number of processors used: 72
processor grid : 72 x 1
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE0 (White and Bird) parameterization
- HFX relaxed
- HFX restricted orbitals : 1 2 3 4 5 6 7 8 9 10
- HFX restricted orbitals : 11 12 13 14 15 16 17 18 19 20
- HFX restricted orbitals : 21 22 23 24 25 26 27 28 29 30
- HFX restricted orbitals : 31 32 33 34 35 36 37 38 39 40
- HFX restricted orbitals : 41 42
- HFX free-space coulomb solver
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
elements involved in the cluster:
1: 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: 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
3: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
total charge: -1.000
atomic composition:
C : 7 H : 4 N : 3 O : 6
number of electrons: spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
number of orbitals : spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -14.301 24.388 -1.151 >
a2=< 22.634 13.241 -0.669 >
a3=< 0.026 0.853 17.757 >
reciprocal: b1=< -0.112 0.191 -0.009 >
b2=< 0.207 0.121 -0.006 >
b3=< 0.001 0.017 0.353 >
lattice: a= 28.295 b= 26.231 c= 17.777
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 13194.4
density cutoff=100.000 fft=128x120x 84( 315057 waves 4375 per task)
wavefnc cutoff= 50.000 fft=128x120x 84( 111423 waves 1547 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 Sat Mar 12 15:34:58 2022 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1676263347E+03 -0.10313E-02 0.70984E-01
- 10 steepest descent iterations performed
20 -0.1676291417E+03 -0.28743E-04 0.12229E-03
30 -0.1676292578E+03 -0.28185E-05 0.11163E-04
40 -0.1676292715E+03 -0.59701E-06 0.96425E-06
50 -0.1676292738E+03 -0.12614E-06 0.13189E-06
60 -0.1676292739E+03 -0.98448E-07 0.88965E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Mar 12 16:03:10 2022 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1676292739E+03 ( -0.83815E+01/ion)
total orbital energy: -0.4089171515E+02 ( -0.97361E+00/electron)
hartree energy : 0.7099523644E+03 ( 0.16904E+02/electron)
exc-corr energy : -0.3268953443E+02 ( -0.77832E+00/electron)
HF exchange energy : -0.9698411265E+01 ( -0.23091E+00/electron)
ion-ion energy : 0.5637579037E+03 ( 0.28188E+02/ion)
kinetic (planewave) : 0.1178063645E+03 ( 0.28049E+01/electron)
V_local (planewave) : -0.1511246474E+04 ( -0.35982E+02/electron)
V_nl (planewave) : -0.5511487270E+01 ( -0.13123E+00/electron)
V_Coul (planewave) : 0.1419904729E+04 ( 0.33807E+02/electron)
V_xc. (planewave) : -0.4244802501E+02 ( -0.10107E+01/electron)
K.S. HFX energy : -0.1939682253E+02 ( -0.46183E+00/electron)
Virial Coefficient : -0.1182459519E+01
orbital energies:
-0.7973648E-01 ( -2.170eV)
-0.1722292E+00 ( -4.687eV)
-0.1738200E+00 ( -4.730eV)
-0.1936827E+00 ( -5.270eV)
-0.1955828E+00 ( -5.322eV)
-0.1982230E+00 ( -5.394eV)
-0.2089007E+00 ( -5.685eV)
-0.2124482E+00 ( -5.781eV)
-0.2228982E+00 ( -6.065eV)
-0.2243226E+00 ( -6.104eV)
-0.2279841E+00 ( -6.204eV)
-0.2323897E+00 ( -6.324eV)
-0.2796795E+00 ( -7.611eV)
-0.3049254E+00 ( -8.298eV)
-0.3138679E+00 ( -8.541eV)
-0.3176708E+00 ( -8.644eV)
-0.3731124E+00 ( -10.153eV)
-0.3907539E+00 ( -10.633eV)
-0.3997676E+00 ( -10.878eV)
-0.4157175E+00 ( -11.312eV)
-0.4266790E+00 ( -11.611eV)
-0.4314531E+00 ( -11.741eV)
-0.4329246E+00 ( -11.781eV)
-0.4362840E+00 ( -11.872eV)
-0.4494533E+00 ( -12.230eV)
-0.4669102E+00 ( -12.705eV)
-0.4694073E+00 ( -12.773eV)
-0.4969684E+00 ( -13.523eV)
-0.5025603E+00 ( -13.675eV)
-0.5436799E+00 ( -14.794eV)
-0.6151319E+00 ( -16.739eV)
-0.6360712E+00 ( -17.309eV)
-0.6678425E+00 ( -18.173eV)
-0.7463830E+00 ( -20.310eV)
-0.7499914E+00 ( -20.408eV)
-0.8206399E+00 ( -22.331eV)
-0.9504939E+00 ( -25.864eV)
-0.9910600E+00 ( -26.968eV)
-0.9941542E+00 ( -27.053eV)
-0.1134967E+01 ( -30.884eV)
-0.1171341E+01 ( -31.874eV)
-0.1173749E+01 ( -31.940eV)
Total PSPW energy : -0.1676292739E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( -0.0059, 0.0077, 0.0000 )
spin down ( -0.0059, 0.0077, 0.0000 )
total ( -0.0059, 0.0077, 0.0000 )
ionic ( -0.0097, 0.0153, -0.0003 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.3147, 0.6413, -0.0297 ) au
|mu| = 0.7149 au, 1.8171 Debye
Translation force removed: ( 0.00006 -0.00012 -0.00001)
============= Ion Gradients =================
Ion Forces:
1 C ( 0.006884 -0.011912 0.000655 )
2 C ( -0.004694 0.008468 -0.000215 )
3 H ( -0.000613 -0.000049 0.003281 )
4 H ( 0.000459 0.000195 -0.003376 )
5 C ( -0.005891 0.003793 -0.002922 )
6 N ( -0.005873 -0.009409 0.001610 )
7 O ( 0.002525 0.008170 -0.001170 )
8 O ( 0.005819 0.003241 -0.001300 )
9 C ( 0.001802 -0.006440 0.003384 )
10 C ( -0.006277 0.010564 -0.000490 )
11 N ( -0.001700 0.002217 -0.000128 )
12 O ( 0.010811 -0.000259 -0.000219 )
13 O ( -0.004399 -0.009274 0.000695 )
14 C ( 0.004698 -0.004644 -0.002925 )
15 C ( -0.000139 0.007069 0.002167 )
16 N ( 0.010931 0.000599 -0.000970 )
17 O ( -0.008934 0.002868 0.001568 )
18 O ( -0.005900 -0.004424 0.000259 )
19 H ( -0.001558 0.000475 -0.000060 )
20 H ( 0.000529 0.001575 -0.000015 )
C.O.M. ( 0.000000 -0.000000 0.000000 )
===============================================
|F| = 0.377649E-01
|F|/nion = 0.188824E-02
max|Fatom|= 0.137740E-01 ( 0.708eV/Angstrom)
output psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H4C7N3O6-tnt-0-/pspw-pbe0-151724.movecs
== Timing ==
cputime in seconds
prologue : 0.952415E+01
main loop : 0.169121E+04
epilogue : 0.154025E+01
total : 0.170228E+04
cputime/step: 0.134223E+02 ( 126 evalulations, 51 linesearches)
Time spent doing total step percent
total time : 0.170228E+04 0.135101E+02 100.0 %
i/o time : 0.242698E+01 0.192618E-01 0.1 %
FFTs : 0.160996E+04 0.127775E+02 94.6 %
dot products : 0.540939E+00 0.429317E-02 0.0 %
geodesic : 0.588225E+00 0.466845E-02 0.0 %
ffm_dgemm : 0.118481E+00 0.940325E-03 0.0 %
fmf_dgemm : 0.423664E+00 0.336241E-02 0.0 %
mmm_dgemm : 0.126008E-01 0.100006E-03 0.0 %
m_diagonalize : 0.134320E-01 0.106603E-03 0.0 %
exchange correlation : 0.894620E+00 0.710016E-02 0.1 %
local pseudopotentials : 0.169554E-01 0.134567E-03 0.0 %
non-local pseudopotentials : 0.537467E+00 0.426561E-02 0.0 %
structure factors : 0.296279E-01 0.235142E-03 0.0 %
phase factors : 0.752760E-04 0.597429E-06 0.0 %
masking and packing : 0.100000E+01 0.793654E-02 0.1 %
queue fft : 0.614223E+01 0.487478E-01 0.4 %
queue fft (serial) : 0.228444E+01 0.181304E-01 0.1 %
queue fft (message passing): 0.370338E+01 0.293919E-01 0.2 %
HFX potential : 0.167947E+04 0.133291E+02 98.7 %
non-local psp FFM : 0.298528E+00 0.236927E-02 0.0 %
non-local psp FMF : 0.183827E+00 0.145894E-02 0.0 %
non-local psp FFM A : 0.265828E-01 0.210974E-03 0.0 %
non-local psp FFM B : 0.202696E+00 0.160870E-02 0.0 %
== HFX Counters ==
HFX Evalulations = 126
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Mar 12 16:03:11 2022 <<<
no constraints, skipping 0.000000000000000E+000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 4 -167.62927394 -4.1D-03 0.01086 0.00280 0.05956 0.22541 13682.0
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.33138 -0.00941
2 Stretch 1 5 1.45293 0.00130
3 Stretch 1 15 1.45336 0.00125
4 Stretch 2 3 1.06402 0.00118
5 Stretch 2 4 1.06353 0.00120
6 Stretch 5 6 1.44537 -0.00282
7 Stretch 5 9 1.33934 -0.00399
8 Stretch 6 7 1.20928 -0.00532
9 Stretch 6 8 1.21062 -0.00355
10 Stretch 9 10 1.39711 0.00333
11 Stretch 9 19 1.06632 0.00148
12 Stretch 10 11 1.38312 -0.00918
13 Stretch 10 14 1.39409 0.00282
14 Stretch 11 12 1.22338 -0.01086
15 Stretch 11 13 1.22369 -0.01033
16 Stretch 14 15 1.34145 -0.00436
17 Stretch 14 20 1.06623 0.00155
18 Stretch 15 16 1.44091 -0.00378
19 Stretch 16 17 1.20935 -0.00691
20 Stretch 16 18 1.21095 -0.00507
21 Bend 1 2 3 120.71222 -0.00026
22 Bend 1 2 4 120.87010 -0.00020
23 Bend 1 5 6 118.13929 -0.00245
24 Bend 1 5 9 125.45173 0.00063
25 Bend 1 15 14 125.24093 0.00098
26 Bend 1 15 16 118.56891 -0.00240
27 Bend 2 1 5 124.75859 -0.00008
28 Bend 2 1 15 125.21869 -0.00025
29 Bend 3 2 4 118.41749 0.00046
30 Bend 5 1 15 110.02267 0.00033
31 Bend 5 6 7 116.99454 -0.00334
32 Bend 5 6 8 117.61377 -0.00120
33 Bend 5 9 10 120.26719 -0.00081
34 Bend 5 9 19 120.68198 0.00058
35 Bend 6 5 9 116.39073 0.00182
36 Bend 7 6 8 125.39102 0.00453
37 Bend 9 10 11 120.80172 0.00066
38 Bend 9 10 14 118.49710 -0.00052
39 Bend 10 9 19 119.04968 0.00023
40 Bend 10 11 12 118.61997 -0.00017
41 Bend 10 11 13 118.64349 -0.00059
42 Bend 10 14 15 120.43950 -0.00060
43 Bend 10 14 20 119.15680 0.00020
44 Bend 11 10 14 120.70118 -0.00014
45 Bend 12 11 13 122.73654 0.00076
46 Bend 14 15 16 116.17002 0.00143
47 Bend 15 14 20 120.40284 0.00040
48 Bend 15 16 17 117.14737 -0.00326
49 Bend 15 16 18 117.74795 -0.00096
50 Bend 17 16 18 125.10442 0.00421
51 Torsion 1 5 6 7 -56.02120 -0.00068
52 Torsion 1 5 6 8 123.69835 -0.00175
53 Torsion 1 5 9 10 2.80789 -0.00021
54 Torsion 1 5 9 19 -176.79955 -0.00008
55 Torsion 1 15 14 10 2.69823 -0.00018
56 Torsion 1 15 14 20 -176.96225 -0.00006
57 Torsion 1 15 16 17 -52.64426 -0.00080
58 Torsion 1 15 16 18 127.18200 -0.00172
59 Torsion 2 1 5 6 0.04109 -0.00009
60 Torsion 2 1 5 9 178.42625 0.00004
61 Torsion 2 1 15 14 178.77023 0.00001
62 Torsion 2 1 15 16 0.46919 -0.00009
63 Torsion 3 2 1 5 12.37806 0.00139
64 Torsion 3 2 1 15 -167.53000 0.00139
65 Torsion 4 2 1 5 -167.46000 0.00143
66 Torsion 4 2 1 15 12.63194 0.00143
67 Torsion 5 1 15 14 -1.14937 0.00000
68 Torsion 5 1 15 16 -179.45041 -0.00010
69 Torsion 5 9 10 11 178.84624 0.00007
70 Torsion 5 9 10 14 -1.13844 0.00006
71 Torsion 6 5 1 15 179.96115 -0.00008
72 Torsion 6 5 9 10 -178.78175 -0.00015
73 Torsion 6 5 9 19 1.61081 -0.00002
74 Torsion 7 6 5 9 125.44726 -0.00078
75 Torsion 8 6 5 9 -54.83318 -0.00185
76 Torsion 9 5 1 15 -1.65370 0.00004
77 Torsion 9 10 11 12 -1.41480 0.00004
78 Torsion 9 10 11 13 178.60039 0.00005
79 Torsion 9 10 14 15 -1.49122 0.00007
80 Torsion 9 10 14 20 178.17346 -0.00004
81 Torsion 10 14 15 16 -178.96429 -0.00014
82 Torsion 11 10 9 19 -1.53995 -0.00005
83 Torsion 11 10 14 15 178.52409 0.00006
84 Torsion 11 10 14 20 -1.81123 -0.00005
85 Torsion 12 11 10 14 178.56954 0.00005
86 Torsion 13 11 10 14 -1.41527 0.00006
87 Torsion 14 10 9 19 178.47537 -0.00006
88 Torsion 14 15 16 17 128.90178 -0.00089
89 Torsion 14 15 16 18 -51.27195 -0.00181
90 Torsion 16 15 14 20 1.37523 -0.00002
Restricting large step in mode 1 eval= 6.8D-03 step=-5.8D-01 new=-3.0D-01
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Sat Mar 12 16:03:11 2022 <<<
================ input data ========================
input psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H4C7N3O6-tnt-0-/pspw-pbe0-151724.movecs
number of processors used: 72
processor grid : 72 x 1
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE0 (White and Bird) parameterization
- HFX relaxed
- HFX restricted orbitals : 1 2 3 4 5 6 7 8 9 10
- HFX restricted orbitals : 11 12 13 14 15 16 17 18 19 20
- HFX restricted orbitals : 21 22 23 24 25 26 27 28 29 30
- HFX restricted orbitals : 31 32 33 34 35 36 37 38 39 40
- HFX restricted orbitals : 41 42
- HFX free-space coulomb solver
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
elements involved in the cluster:
1: 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: 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
3: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
total charge: -1.000
atomic composition:
C : 7 H : 4 N : 3 O : 6
number of electrons: spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
number of orbitals : spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -14.301 24.388 -1.151 >
a2=< 22.634 13.241 -0.669 >
a3=< 0.026 0.853 17.757 >
reciprocal: b1=< -0.112 0.191 -0.009 >
b2=< 0.207 0.121 -0.006 >
b3=< 0.001 0.017 0.353 >
lattice: a= 28.295 b= 26.231 c= 17.777
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 13194.4
density cutoff=100.000 fft=128x120x 84( 315057 waves 4375 per task)
wavefnc cutoff= 50.000 fft=128x120x 84( 111423 waves 1547 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 Sat Mar 12 16:03:21 2022 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1676253007E+03 -0.21427E-02 0.15628E+00
- 10 steepest descent iterations performed
20 -0.1676311148E+03 -0.57316E-04 0.25195E-03
30 -0.1676313617E+03 -0.66833E-05 0.29307E-04
40 -0.1676313933E+03 -0.13168E-05 0.32791E-05
50 -0.1676313979E+03 -0.20866E-06 0.41623E-06
60 -0.1676313983E+03 -0.97931E-07 0.83881E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Mar 12 16:32:22 2022 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1676313983E+03 ( -0.83816E+01/ion)
total orbital energy: -0.4086512523E+02 ( -0.97298E+00/electron)
hartree energy : 0.7087966865E+03 ( 0.16876E+02/electron)
exc-corr energy : -0.3267302989E+02 ( -0.77793E+00/electron)
HF exchange energy : -0.9692210453E+01 ( -0.23077E+00/electron)
ion-ion energy : 0.5625851038E+03 ( 0.28129E+02/ion)
kinetic (planewave) : 0.1176982775E+03 ( 0.28023E+01/electron)
V_local (planewave) : -0.1508858621E+04 ( -0.35925E+02/electron)
V_nl (planewave) : -0.5487604506E+01 ( -0.13066E+00/electron)
V_Coul (planewave) : 0.1417593373E+04 ( 0.33752E+02/electron)
V_xc. (planewave) : -0.4242612906E+02 ( -0.10101E+01/electron)
K.S. HFX energy : -0.1938442091E+02 ( -0.46153E+00/electron)
Virial Coefficient : -0.1182506531E+01
orbital energies:
-0.8126501E-01 ( -2.211eV)
-0.1734327E+00 ( -4.719eV)
-0.1748707E+00 ( -4.759eV)
-0.1940741E+00 ( -5.281eV)
-0.1960490E+00 ( -5.335eV)
-0.1992729E+00 ( -5.423eV)
-0.2085052E+00 ( -5.674eV)
-0.2142072E+00 ( -5.829eV)
-0.2214015E+00 ( -6.025eV)
-0.2240018E+00 ( -6.095eV)
-0.2260453E+00 ( -6.151eV)
-0.2314075E+00 ( -6.297eV)
-0.2809928E+00 ( -7.646eV)
-0.3057409E+00 ( -8.320eV)
-0.3147476E+00 ( -8.565eV)
-0.3182362E+00 ( -8.660eV)
-0.3745429E+00 ( -10.192eV)
-0.3919592E+00 ( -10.666eV)
-0.4003661E+00 ( -10.895eV)
-0.4153147E+00 ( -11.301eV)
-0.4247337E+00 ( -11.558eV)
-0.4314291E+00 ( -11.740eV)
-0.4322017E+00 ( -11.761eV)
-0.4353000E+00 ( -11.845eV)
-0.4487755E+00 ( -12.212eV)
-0.4663333E+00 ( -12.690eV)
-0.4679230E+00 ( -12.733eV)
-0.4971857E+00 ( -13.529eV)
-0.5017111E+00 ( -13.652eV)
-0.5455187E+00 ( -14.844eV)
-0.6161428E+00 ( -16.766eV)
-0.6367293E+00 ( -17.326eV)
-0.6687136E+00 ( -18.197eV)
-0.7466763E+00 ( -20.318eV)
-0.7514155E+00 ( -20.447eV)
-0.8225034E+00 ( -22.382eV)
-0.9479685E+00 ( -25.796eV)
-0.9858735E+00 ( -26.827eV)
-0.9895158E+00 ( -26.926eV)
-0.1130862E+01 ( -30.773eV)
-0.1167632E+01 ( -31.773eV)
-0.1170984E+01 ( -31.864eV)
Total PSPW energy : -0.1676313983E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( -0.0026, 0.0023, 0.0002 )
spin down ( -0.0026, 0.0023, 0.0002 )
total ( -0.0026, 0.0023, 0.0002 )
ionic ( -0.0063, 0.0099, -0.0002 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.3131, 0.6368, -0.0302 ) au
|mu| = 0.7102 au, 1.8051 Debye
output psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H4C7N3O6-tnt-0-/pspw-pbe0-151724.movecs
== Timing ==
cputime in seconds
prologue : 0.938736E+01
main loop : 0.174110E+04
epilogue : 0.157139E+01
total : 0.175206E+04
cputime/step: 0.133931E+02 ( 130 evalulations, 53 linesearches)
Time spent doing total step percent
total time : 0.175206E+04 0.134774E+02 100.0 %
i/o time : 0.233238E+01 0.179414E-01 0.1 %
FFTs : 0.165692E+04 0.127455E+02 94.6 %
dot products : 0.528442E+00 0.406494E-02 0.0 %
geodesic : 0.609737E+00 0.469029E-02 0.0 %
ffm_dgemm : 0.121914E+00 0.937797E-03 0.0 %
fmf_dgemm : 0.441906E+00 0.339928E-02 0.0 %
mmm_dgemm : 0.132975E-01 0.102288E-03 0.0 %
m_diagonalize : 0.139294E-01 0.107150E-03 0.0 %
exchange correlation : 0.914856E+00 0.703735E-02 0.1 %
local pseudopotentials : 0.410642E-02 0.315878E-04 0.0 %
non-local pseudopotentials : 0.535008E+00 0.411545E-02 0.0 %
structure factors : 0.297091E-01 0.228531E-03 0.0 %
phase factors : 0.730940E-04 0.562262E-06 0.0 %
masking and packing : 0.103517E+01 0.796281E-02 0.1 %
queue fft : 0.633775E+01 0.487519E-01 0.4 %
queue fft (serial) : 0.236147E+01 0.181651E-01 0.1 %
queue fft (message passing): 0.381697E+01 0.293613E-01 0.2 %
HFX potential : 0.172905E+04 0.133004E+02 98.7 %
non-local psp FFM : 0.307089E+00 0.236222E-02 0.0 %
non-local psp FMF : 0.189797E+00 0.145998E-02 0.0 %
non-local psp FFM A : 0.276978E-01 0.213060E-03 0.0 %
non-local psp FFM B : 0.209005E+00 0.160773E-02 0.0 %
== HFX Counters ==
HFX Evalulations = 130
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Mar 12 16:32:23 2022 <<<
Line search:
step= 1.00 grad=-2.9D-03 hess= 7.9D-04 energy= -167.631398 mode=downhill
new step= 1.84 predicted energy= -167.631957
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
--------
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 -0.69654550 1.17516132 -0.05165289
2 C 6.0000 -1.36829076 2.32812043 -0.10187144
3 H 1.0000 -0.86336712 3.24782758 -0.25369380
4 H 1.0000 -2.42169010 2.35244099 0.00922786
5 C 6.0000 0.74985947 1.06613894 -0.07078588
6 N 7.0000 1.56347165 2.26175475 -0.14876477
7 O 8.0000 1.35177691 3.05559509 -1.04463017
8 O 8.0000 2.44581740 2.40889942 0.67456223
9 C 6.0000 1.43540348 -0.08080645 0.01527577
10 C 6.0000 0.76723286 -1.29877509 0.06342383
11 N 7.0000 1.48194442 -2.49836060 0.12360100
12 O 8.0000 2.71574724 -2.45227173 0.10265336
13 O 8.0000 0.85900174 -3.56185843 0.19569619
14 C 6.0000 -0.62048247 -1.29670088 0.04979392
15 C 6.0000 -1.30301815 -0.14102198 0.02735148
16 N 7.0000 -2.74180003 -0.28129646 0.04720084
17 O 8.0000 -3.38860770 0.39263993 0.82835408
18 O 8.0000 -3.25012888 -1.09153355 -0.70657417
19 H 1.0000 2.49708663 -0.07147529 0.05183335
20 H 1.0000 -1.13989459 -2.22299801 0.05426530
Atomic Mass
-----------
C 12.000000
H 1.007825
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1091.4439701061
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.2810882227 0.3872857298 0.0105693167
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Sat Mar 12 16:32:24 2022 <<<
================ input data ========================
input psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H4C7N3O6-tnt-0-/pspw-pbe0-151724.movecs
number of processors used: 72
processor grid : 72 x 1
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE0 (White and Bird) parameterization
- HFX relaxed
- HFX restricted orbitals : 1 2 3 4 5 6 7 8 9 10
- HFX restricted orbitals : 11 12 13 14 15 16 17 18 19 20
- HFX restricted orbitals : 21 22 23 24 25 26 27 28 29 30
- HFX restricted orbitals : 31 32 33 34 35 36 37 38 39 40
- HFX restricted orbitals : 41 42
- HFX free-space coulomb solver
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
elements involved in the cluster:
1: 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: 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
3: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
total charge: -1.000
atomic composition:
C : 7 H : 4 N : 3 O : 6
number of electrons: spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
number of orbitals : spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -14.301 24.388 -1.151 >
a2=< 22.634 13.241 -0.669 >
a3=< 0.026 0.853 17.757 >
reciprocal: b1=< -0.112 0.191 -0.009 >
b2=< 0.207 0.121 -0.006 >
b3=< 0.001 0.017 0.353 >
lattice: a= 28.295 b= 26.231 c= 17.777
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 13194.4
density cutoff=100.000 fft=128x120x 84( 315057 waves 4375 per task)
wavefnc cutoff= 50.000 fft=128x120x 84( 111423 waves 1547 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 Sat Mar 12 16:32:33 2022 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1676275714E+03 -0.15092E-02 0.10999E+00
- 10 steepest descent iterations performed
20 -0.1676316680E+03 -0.40170E-04 0.17587E-03
30 -0.1676318417E+03 -0.46732E-05 0.20511E-04
40 -0.1676318639E+03 -0.94718E-06 0.22974E-05
50 -0.1676318673E+03 -0.15368E-06 0.31370E-06
60 -0.1676318675E+03 -0.84275E-07 0.35168E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Mar 12 17:01:05 2022 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1676318675E+03 ( -0.83816E+01/ion)
total orbital energy: -0.4084147756E+02 ( -0.97242E+00/electron)
hartree energy : 0.7078560580E+03 ( 0.16854E+02/electron)
exc-corr energy : -0.3265933569E+02 ( -0.77760E+00/electron)
HF exchange energy : -0.9687029311E+01 ( -0.23064E+00/electron)
ion-ion energy : 0.5616299914E+03 ( 0.28081E+02/ion)
kinetic (planewave) : 0.1176093492E+03 ( 0.28002E+01/electron)
V_local (planewave) : -0.1506914069E+04 ( -0.35879E+02/electron)
V_nl (planewave) : -0.5466831671E+01 ( -0.13016E+00/electron)
V_Coul (planewave) : 0.1415712116E+04 ( 0.33707E+02/electron)
V_xc. (planewave) : -0.4240798308E+02 ( -0.10097E+01/electron)
K.S. HFX energy : -0.1937405862E+02 ( -0.46129E+00/electron)
Virial Coefficient : -0.1182531568E+01
orbital energies:
-0.8250793E-01 ( -2.245eV)
-0.1744561E+00 ( -4.747eV)
-0.1755970E+00 ( -4.778eV)
-0.1936445E+00 ( -5.269eV)
-0.1964504E+00 ( -5.346eV)
-0.2001634E+00 ( -5.447eV)
-0.2081490E+00 ( -5.664eV)
-0.2160086E+00 ( -5.878eV)
-0.2200606E+00 ( -5.988eV)
-0.2230958E+00 ( -6.071eV)
-0.2243982E+00 ( -6.106eV)
-0.2311444E+00 ( -6.290eV)
-0.2821339E+00 ( -7.677eV)
-0.3062229E+00 ( -8.333eV)
-0.3154682E+00 ( -8.584eV)
-0.3190341E+00 ( -8.681eV)
-0.3756292E+00 ( -10.221eV)
-0.3929375E+00 ( -10.692eV)
-0.4008232E+00 ( -10.907eV)
-0.4148493E+00 ( -11.289eV)
-0.4231120E+00 ( -11.514eV)
-0.4305672E+00 ( -11.716eV)
-0.4322149E+00 ( -11.761eV)
-0.4347139E+00 ( -11.829eV)
-0.4480892E+00 ( -12.193eV)
-0.4658259E+00 ( -12.676eV)
-0.4667613E+00 ( -12.701eV)
-0.4974478E+00 ( -13.536eV)
-0.5010721E+00 ( -13.635eV)
-0.5470686E+00 ( -14.887eV)
-0.6169807E+00 ( -16.789eV)
-0.6372661E+00 ( -17.341eV)
-0.6694939E+00 ( -18.218eV)
-0.7469770E+00 ( -20.326eV)
-0.7525942E+00 ( -20.479eV)
-0.8240828E+00 ( -22.425eV)
-0.9459299E+00 ( -25.740eV)
-0.9815124E+00 ( -26.709eV)
-0.9855913E+00 ( -26.820eV)
-0.1127489E+01 ( -30.681eV)
-0.1164516E+01 ( -31.688eV)
-0.1168659E+01 ( -31.801eV)
Total PSPW energy : -0.1676318675E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( 0.0003, -0.0022, 0.0003 )
spin down ( 0.0003, -0.0022, 0.0003 )
total ( 0.0003, -0.0022, 0.0003 )
ionic ( -0.0034, 0.0053, -0.0000 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.3107, 0.6320, -0.0305 ) au
|mu| = 0.7049 au, 1.7915 Debye
Translation force removed: ( 0.00004 0.00006 -0.00000)
============= Ion Gradients =================
Ion Forces:
1 C ( 0.001476 -0.002703 0.000118 )
2 C ( -0.001222 0.001742 0.000039 )
3 H ( 0.000924 0.001159 -0.000385 )
4 H ( -0.001768 -0.000285 0.000332 )
5 C ( -0.002012 0.005917 0.000217 )
6 N ( 0.002415 0.003719 -0.001209 )
7 O ( -0.004717 -0.001603 0.001834 )
8 O ( -0.000027 -0.003726 -0.000803 )
9 C ( 0.003192 -0.004846 0.003223 )
10 C ( 0.000718 -0.002206 0.000045 )
11 N ( 0.002168 -0.003207 0.000200 )
12 O ( -0.006387 -0.000143 0.000071 )
13 O ( 0.002800 0.005970 -0.000546 )
14 C ( 0.002846 -0.005119 -0.002688 )
15 C ( -0.004341 0.004017 -0.000680 )
16 N ( -0.004938 -0.000344 0.001110 )
17 O ( 0.004664 0.002649 -0.002906 )
18 O ( 0.003567 -0.000884 0.002056 )
19 H ( 0.001002 0.000155 -0.000428 )
20 H ( -0.000817 -0.001112 0.000483 )
C.O.M. ( -0.000000 -0.000000 -0.000000 )
===============================================
|F| = 0.208017E-01
|F|/nion = 0.104009E-02
max|Fatom|= 0.663810E-02 ( 0.341eV/Angstrom)
output psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H4C7N3O6-tnt-0-/pspw-pbe0-151724.movecs
== Timing ==
cputime in seconds
prologue : 0.944249E+01
main loop : 0.171212E+04
epilogue : 0.156300E+01
total : 0.172313E+04
cputime/step: 0.133760E+02 ( 128 evalulations, 52 linesearches)
Time spent doing total step percent
total time : 0.172313E+04 0.134620E+02 100.0 %
i/o time : 0.237140E+01 0.185265E-01 0.1 %
FFTs : 0.163061E+04 0.127391E+02 94.6 %
dot products : 0.553980E+00 0.432796E-02 0.0 %
geodesic : 0.596933E+00 0.466354E-02 0.0 %
ffm_dgemm : 0.121679E+00 0.950615E-03 0.0 %
fmf_dgemm : 0.428724E+00 0.334941E-02 0.0 %
mmm_dgemm : 0.125911E-01 0.983676E-04 0.0 %
m_diagonalize : 0.132044E-01 0.103159E-03 0.0 %
exchange correlation : 0.904782E+00 0.706861E-02 0.1 %
local pseudopotentials : 0.169728E-01 0.132600E-03 0.0 %
non-local pseudopotentials : 0.551624E+00 0.430956E-02 0.0 %
structure factors : 0.302953E-01 0.236682E-03 0.0 %
phase factors : 0.709410E-04 0.554227E-06 0.0 %
masking and packing : 0.100356E+01 0.784033E-02 0.1 %
queue fft : 0.622642E+01 0.486439E-01 0.4 %
queue fft (serial) : 0.231355E+01 0.180746E-01 0.1 %
queue fft (message passing): 0.375703E+01 0.293518E-01 0.2 %
HFX potential : 0.170022E+04 0.132829E+02 98.7 %
non-local psp FFM : 0.310244E+00 0.242378E-02 0.0 %
non-local psp FMF : 0.185780E+00 0.145140E-02 0.0 %
non-local psp FFM A : 0.274806E-01 0.214692E-03 0.0 %
non-local psp FFM B : 0.206303E+00 0.161174E-02 0.0 %
== HFX Counters ==
HFX Evalulations = 128
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Mar 12 17:01:07 2022 <<<
no constraints, skipping 0.000000000000000E+000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 5 -167.63186751 -2.6D-03 0.00663 0.00176 0.06283 0.19198 17157.5
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.33532 -0.00337
2 Stretch 1 5 1.45063 0.00102
3 Stretch 1 15 1.45134 0.00114
4 Stretch 2 3 1.06012 -0.00155
5 Stretch 2 4 1.05952 -0.00176
6 Stretch 5 6 1.44829 0.00248
7 Stretch 5 9 1.33898 -0.00606
8 Stretch 6 7 1.21555 0.00159
9 Stretch 6 8 1.21575 0.00095
10 Stretch 9 10 1.39004 -0.00079
11 Stretch 9 19 1.06235 -0.00101
12 Stretch 10 11 1.39765 0.00306
13 Stretch 10 14 1.38778 -0.00040
14 Stretch 11 12 1.23484 0.00637
15 Stretch 11 13 1.23462 0.00663
16 Stretch 14 15 1.34237 -0.00571
17 Stretch 14 20 1.06200 -0.00132
18 Stretch 15 16 1.44574 0.00349
19 Stretch 16 17 1.21768 0.00291
20 Stretch 16 18 1.21781 0.00216
21 Bend 1 2 3 120.98773 0.00008
22 Bend 1 2 4 121.06626 0.00011
23 Bend 1 5 6 119.92089 0.00141
24 Bend 1 5 9 125.03150 -0.00028
25 Bend 1 15 14 124.69391 -0.00079
26 Bend 1 15 16 120.30463 0.00204
27 Bend 2 1 5 124.47094 0.00006
28 Bend 2 1 15 125.08973 0.00054
29 Bend 3 2 4 117.94600 -0.00020
30 Bend 5 1 15 110.43927 -0.00060
31 Bend 5 6 7 118.74929 0.00181
32 Bend 5 6 8 118.11012 0.00086
33 Bend 5 9 10 120.44208 0.00079
34 Bend 5 9 19 120.42139 -0.00028
35 Bend 6 5 9 115.02273 -0.00114
36 Bend 7 6 8 123.12465 -0.00268
37 Bend 9 10 11 120.51233 -0.00017
38 Bend 9 10 14 118.62077 0.00008
39 Bend 10 9 19 119.13602 -0.00050
40 Bend 10 11 12 118.56596 -0.00014
41 Bend 10 11 13 118.93539 0.00045
42 Bend 10 14 15 120.65599 0.00079
43 Bend 10 14 20 119.19092 -0.00048
44 Bend 11 10 14 120.86689 0.00009
45 Bend 12 11 13 122.49866 -0.00031
46 Bend 14 15 16 114.97656 -0.00126
47 Bend 15 14 20 120.15282 -0.00031
48 Bend 15 16 17 118.92933 0.00214
49 Bend 15 16 18 118.12907 0.00062
50 Bend 17 16 18 122.92738 -0.00278
51 Torsion 1 5 6 7 -53.41280 -0.00182
52 Torsion 1 5 6 8 127.99390 -0.00124
53 Torsion 1 5 9 10 3.37598 0.00001
54 Torsion 1 5 9 19 -176.36175 0.00009
55 Torsion 1 15 14 10 3.21862 0.00000
56 Torsion 1 15 14 20 -176.59026 0.00006
57 Torsion 1 15 16 17 -49.66102 -0.00196
58 Torsion 1 15 16 18 131.67020 -0.00130
59 Torsion 2 1 5 6 0.00811 0.00006
60 Torsion 2 1 5 9 178.10027 -0.00004
61 Torsion 2 1 15 14 178.56150 -0.00003
62 Torsion 2 1 15 16 0.47027 0.00010
63 Torsion 3 2 1 5 5.91405 -0.00008
64 Torsion 3 2 1 15 -173.98769 -0.00006
65 Torsion 4 2 1 5 -174.05095 -0.00004
66 Torsion 4 2 1 15 6.04731 -0.00002
67 Torsion 5 1 15 14 -1.35205 -0.00001
68 Torsion 5 1 15 16 -179.44328 0.00012
69 Torsion 5 9 10 11 178.58655 -0.00005
70 Torsion 5 9 10 14 -1.38325 -0.00005
71 Torsion 6 5 1 15 179.92231 0.00004
72 Torsion 6 5 9 10 -178.44882 -0.00005
73 Torsion 6 5 9 19 1.81344 0.00003
74 Torsion 7 6 5 9 128.31117 -0.00174
75 Torsion 8 6 5 9 -50.28213 -0.00116
76 Torsion 9 5 1 15 -1.98553 -0.00006
77 Torsion 9 10 11 12 -1.60222 -0.00001
78 Torsion 9 10 11 13 178.38833 -0.00008
79 Torsion 9 10 14 15 -1.78886 -0.00012
80 Torsion 9 10 14 20 178.02183 -0.00018
81 Torsion 10 14 15 16 -178.59931 -0.00006
82 Torsion 11 10 9 19 -1.67237 -0.00012
83 Torsion 11 10 14 15 178.24145 -0.00012
84 Torsion 11 10 14 20 -1.94785 -0.00017
85 Torsion 12 11 10 14 178.36689 -0.00002
86 Torsion 13 11 10 14 -1.64256 -0.00008
87 Torsion 14 10 9 19 178.35784 -0.00012
88 Torsion 14 15 16 17 132.07023 -0.00185
89 Torsion 14 15 16 18 -46.59854 -0.00118
90 Torsion 16 15 14 20 1.59181 -0.00001
Restricting large step in mode 1 eval= 5.3D-03 step=-4.0D-01 new=-3.0D-01
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Sat Mar 12 17:01:07 2022 <<<
================ input data ========================
input psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H4C7N3O6-tnt-0-/pspw-pbe0-151724.movecs
number of processors used: 72
processor grid : 72 x 1
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE0 (White and Bird) parameterization
- HFX relaxed
- HFX restricted orbitals : 1 2 3 4 5 6 7 8 9 10
- HFX restricted orbitals : 11 12 13 14 15 16 17 18 19 20
- HFX restricted orbitals : 21 22 23 24 25 26 27 28 29 30
- HFX restricted orbitals : 31 32 33 34 35 36 37 38 39 40
- HFX restricted orbitals : 41 42
- HFX free-space coulomb solver
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
elements involved in the cluster:
1: 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: 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
3: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
total charge: -1.000
atomic composition:
C : 7 H : 4 N : 3 O : 6
number of electrons: spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
number of orbitals : spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -14.301 24.388 -1.151 >
a2=< 22.634 13.241 -0.669 >
a3=< 0.026 0.853 17.757 >
reciprocal: b1=< -0.112 0.191 -0.009 >
b2=< 0.207 0.121 -0.006 >
b3=< 0.001 0.017 0.353 >
lattice: a= 28.295 b= 26.231 c= 17.777
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 13194.4
density cutoff=100.000 fft=128x120x 84( 315057 waves 4375 per task)
wavefnc cutoff= 50.000 fft=128x120x 84( 111423 waves 1547 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 Sat Mar 12 17:01:16 2022 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1676269161E+03 -0.20352E-02 0.14178E+00
- 10 steepest descent iterations performed
20 -0.1676327668E+03 -0.57466E-04 0.23343E-03
30 -0.1676329996E+03 -0.56921E-05 0.29754E-04
40 -0.1676330303E+03 -0.14222E-05 0.32341E-05
50 -0.1676330357E+03 -0.26310E-06 0.42550E-06
60 -0.1676330365E+03 -0.91736E-07 0.19212E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Mar 12 17:31:35 2022 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1676330365E+03 ( -0.83817E+01/ion)
total orbital energy: -0.4081204269E+02 ( -0.97172E+00/electron)
hartree energy : 0.7082376236E+03 ( 0.16863E+02/electron)
exc-corr energy : -0.3266017371E+02 ( -0.77762E+00/electron)
HF exchange energy : -0.9687176443E+01 ( -0.23065E+00/electron)
ion-ion energy : 0.5619803040E+03 ( 0.28099E+02/ion)
kinetic (planewave) : 0.1176159672E+03 ( 0.28004E+01/electron)
V_local (planewave) : -0.1507647307E+04 ( -0.35896E+02/electron)
V_nl (planewave) : -0.5472274315E+01 ( -0.13029E+00/electron)
V_Coul (planewave) : 0.1416475247E+04 ( 0.33726E+02/electron)
V_xc. (planewave) : -0.4240932311E+02 ( -0.10097E+01/electron)
K.S. HFX energy : -0.1937435289E+02 ( -0.46129E+00/electron)
Virial Coefficient : -0.1182268533E+01
orbital energies:
-0.8167944E-01 ( -2.223eV)
-0.1751423E+00 ( -4.766eV)
-0.1756177E+00 ( -4.779eV)
-0.1917552E+00 ( -5.218eV)
-0.1978367E+00 ( -5.383eV)
-0.2010968E+00 ( -5.472eV)
-0.2072783E+00 ( -5.640eV)
-0.2157135E+00 ( -5.870eV)
-0.2192614E+00 ( -5.966eV)
-0.2217101E+00 ( -6.033eV)
-0.2236285E+00 ( -6.085eV)
-0.2296658E+00 ( -6.250eV)
-0.2817199E+00 ( -7.666eV)
-0.3045076E+00 ( -8.286eV)
-0.3136638E+00 ( -8.535eV)
-0.3183752E+00 ( -8.663eV)
-0.3752180E+00 ( -10.210eV)
-0.3917047E+00 ( -10.659eV)
-0.4018125E+00 ( -10.934eV)
-0.4147741E+00 ( -11.287eV)
-0.4254697E+00 ( -11.578eV)
-0.4302104E+00 ( -11.707eV)
-0.4314101E+00 ( -11.739eV)
-0.4342264E+00 ( -11.816eV)
-0.4482282E+00 ( -12.197eV)
-0.4652747E+00 ( -12.661eV)
-0.4658400E+00 ( -12.676eV)
-0.4967007E+00 ( -13.516eV)
-0.5003261E+00 ( -13.615eV)
-0.5459505E+00 ( -14.856eV)
-0.6163324E+00 ( -16.771eV)
-0.6367234E+00 ( -17.326eV)
-0.6670662E+00 ( -18.152eV)
-0.7469809E+00 ( -20.327eV)
-0.7509142E+00 ( -20.434eV)
-0.8227541E+00 ( -22.388eV)
-0.9493142E+00 ( -25.832eV)
-0.9817971E+00 ( -26.716eV)
-0.9853228E+00 ( -26.812eV)
-0.1131614E+01 ( -30.793eV)
-0.1163934E+01 ( -31.673eV)
-0.1167470E+01 ( -31.769eV)
Total PSPW energy : -0.1676330365E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( 0.0006, -0.0003, 0.0003 )
spin down ( 0.0006, -0.0003, 0.0003 )
total ( 0.0006, -0.0003, 0.0003 )
ionic ( -0.0028, 0.0066, 0.0000 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.2845, 0.5790, -0.0273 ) au
|mu| = 0.6456 au, 1.6410 Debye
output psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H4C7N3O6-tnt-0-/pspw-pbe0-151724.movecs
== Timing ==
cputime in seconds
prologue : 0.940799E+01
main loop : 0.181836E+04
epilogue : 0.160453E+01
total : 0.182937E+04
cputime/step: 0.133703E+02 ( 136 evalulations, 56 linesearches)
Time spent doing total step percent
total time : 0.182937E+04 0.134513E+02 100.0 %
i/o time : 0.238813E+01 0.175598E-01 0.1 %
FFTs : 0.173355E+04 0.127467E+02 94.8 %
dot products : 0.575158E+00 0.422910E-02 0.0 %
geodesic : 0.648957E+00 0.477174E-02 0.0 %
ffm_dgemm : 0.130667E+00 0.960790E-03 0.0 %
fmf_dgemm : 0.463723E+00 0.340973E-02 0.0 %
mmm_dgemm : 0.133936E-01 0.984823E-04 0.0 %
m_diagonalize : 0.142570E-01 0.104831E-03 0.0 %
exchange correlation : 0.953960E+00 0.701441E-02 0.1 %
local pseudopotentials : 0.400364E-02 0.294385E-04 0.0 %
non-local pseudopotentials : 0.563247E+00 0.414152E-02 0.0 %
structure factors : 0.315056E-01 0.231659E-03 0.0 %
phase factors : 0.810530E-04 0.595978E-06 0.0 %
masking and packing : 0.107298E+01 0.788954E-02 0.1 %
queue fft : 0.660802E+01 0.485884E-01 0.4 %
queue fft (serial) : 0.246305E+01 0.181107E-01 0.1 %
queue fft (message passing): 0.397898E+01 0.292572E-01 0.2 %
HFX potential : 0.180576E+04 0.132776E+02 98.7 %
non-local psp FFM : 0.325107E+00 0.239049E-02 0.0 %
non-local psp FMF : 0.198114E+00 0.145672E-02 0.0 %
non-local psp FFM A : 0.296428E-01 0.217962E-03 0.0 %
non-local psp FFM B : 0.218931E+00 0.160979E-02 0.0 %
== HFX Counters ==
HFX Evalulations = 136
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Mar 12 17:31:36 2022 <<<
Line search:
step= 1.00 grad=-1.7D-03 hess= 4.9D-04 energy= -167.633037 mode=downhill
new step= 1.69 predicted energy= -167.633271
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
--------
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 -0.69527628 1.17090416 -0.05190420
2 C 6.0000 -1.37618079 2.33063777 -0.10220331
3 H 1.0000 -0.87020950 3.26158521 -0.18270786
4 H 1.0000 -2.43784653 2.34628645 -0.06485204
5 C 6.0000 0.74930636 1.06827182 -0.06917455
6 N 7.0000 1.55699753 2.26352781 -0.14771689
7 O 8.0000 1.28244133 3.09062752 -0.99443405
8 O 8.0000 2.48993726 2.36782884 0.62501471
9 C 6.0000 1.44161195 -0.08828123 0.02105388
10 C 6.0000 0.77095191 -1.30489959 0.06370873
11 N 7.0000 1.48738008 -2.50453210 0.12335642
12 O 8.0000 2.71531168 -2.45896006 0.10475123
13 O 8.0000 0.86538326 -3.56110212 0.19076389
14 C 6.0000 -0.61604509 -1.30823972 0.04534480
15 C 6.0000 -1.30330657 -0.14172896 0.02533799
16 N 7.0000 -2.73837476 -0.26986822 0.04708606
17 O 8.0000 -3.37279979 0.47824015 0.76568962
18 O 8.0000 -3.24287004 -1.13666633 -0.64181684
19 H 1.0000 2.50477149 -0.07630634 0.06099307
20 H 1.0000 -1.13766698 -2.23584504 0.04697543
Atomic Mass
-----------
C 12.000000
H 1.007825
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1092.5071354595
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.1385792640 0.6034690564 0.0230853881
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Sat Mar 12 17:31:36 2022 <<<
================ input data ========================
input psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H4C7N3O6-tnt-0-/pspw-pbe0-151724.movecs
number of processors used: 72
processor grid : 72 x 1
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE0 (White and Bird) parameterization
- HFX relaxed
- HFX restricted orbitals : 1 2 3 4 5 6 7 8 9 10
- HFX restricted orbitals : 11 12 13 14 15 16 17 18 19 20
- HFX restricted orbitals : 21 22 23 24 25 26 27 28 29 30
- HFX restricted orbitals : 31 32 33 34 35 36 37 38 39 40
- HFX restricted orbitals : 41 42
- HFX free-space coulomb solver
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
elements involved in the cluster:
1: 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: 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
3: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
total charge: -1.000
atomic composition:
C : 7 H : 4 N : 3 O : 6
number of electrons: spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
number of orbitals : spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -14.301 24.388 -1.151 >
a2=< 22.634 13.241 -0.669 >
a3=< 0.026 0.853 17.757 >
reciprocal: b1=< -0.112 0.191 -0.009 >
b2=< 0.207 0.121 -0.006 >
b3=< 0.001 0.017 0.353 >
lattice: a= 28.295 b= 26.231 c= 17.777
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 13194.4
density cutoff=100.000 fft=128x120x 84( 315057 waves 4375 per task)
wavefnc cutoff= 50.000 fft=128x120x 84( 111423 waves 1547 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 Sat Mar 12 17:31:46 2022 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1676303545E+03 -0.97430E-03 0.68164E-01
20 -0.1676330727E+03 -0.56633E-04 0.95354E-04
30 -0.1676332535E+03 -0.45673E-05 0.19362E-04
40 -0.1676332735E+03 -0.90914E-06 0.17133E-05
50 -0.1676332774E+03 -0.15372E-06 0.35866E-06
60 -0.1676332777E+03 -0.95822E-07 0.50686E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Mar 12 17:58:45 2022 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1676332777E+03 ( -0.83817E+01/ion)
total orbital energy: -0.4079084362E+02 ( -0.97121E+00/electron)
hartree energy : 0.7085087975E+03 ( 0.16869E+02/electron)
exc-corr energy : -0.3266090186E+02 ( -0.77764E+00/electron)
HF exchange energy : -0.9687334949E+01 ( -0.23065E+00/electron)
ion-ion energy : 0.5622294711E+03 ( 0.28111E+02/ion)
kinetic (planewave) : 0.1176215311E+03 ( 0.28005E+01/electron)
V_local (planewave) : -0.1508169241E+04 ( -0.35909E+02/electron)
V_nl (planewave) : -0.5475600151E+01 ( -0.13037E+00/electron)
V_Coul (planewave) : 0.1417017595E+04 ( 0.33739E+02/electron)
V_xc. (planewave) : -0.4241045923E+02 ( -0.10098E+01/electron)
K.S. HFX energy : -0.1937466990E+02 ( -0.46130E+00/electron)
Virial Coefficient : -0.1182076985E+01
orbital energies:
-0.8101292E-01 ( -2.204eV)
-0.1748464E+00 ( -4.758eV)
-0.1764045E+00 ( -4.800eV)
-0.1903012E+00 ( -5.178eV)
-0.1987815E+00 ( -5.409eV)
-0.2017018E+00 ( -5.489eV)
-0.2066274E+00 ( -5.623eV)
-0.2153433E+00 ( -5.860eV)
-0.2188552E+00 ( -5.955eV)
-0.2207495E+00 ( -6.007eV)
-0.2230994E+00 ( -6.071eV)
-0.2286055E+00 ( -6.221eV)
-0.2814700E+00 ( -7.659eV)
-0.3032730E+00 ( -8.253eV)
-0.3123808E+00 ( -8.500eV)
-0.3179272E+00 ( -8.651eV)
-0.3749482E+00 ( -10.203eV)
-0.3907856E+00 ( -10.634eV)
-0.4025104E+00 ( -10.953eV)
-0.4147354E+00 ( -11.286eV)
-0.4268697E+00 ( -11.616eV)
-0.4300493E+00 ( -11.702eV)
-0.4310335E+00 ( -11.729eV)
-0.4339132E+00 ( -11.807eV)
-0.4482580E+00 ( -12.198eV)
-0.4645991E+00 ( -12.642eV)
-0.4655062E+00 ( -12.667eV)
-0.4962075E+00 ( -13.503eV)
-0.4998242E+00 ( -13.601eV)
-0.5451487E+00 ( -14.834eV)
-0.6158839E+00 ( -16.759eV)
-0.6363481E+00 ( -17.316eV)
-0.6653724E+00 ( -18.106eV)
-0.7469775E+00 ( -20.326eV)
-0.7497556E+00 ( -20.402eV)
-0.8218360E+00 ( -22.363eV)
-0.9516520E+00 ( -25.896eV)
-0.9820287E+00 ( -26.723eV)
-0.9851278E+00 ( -26.807eV)
-0.1134464E+01 ( -30.871eV)
-0.1163563E+01 ( -31.662eV)
-0.1166643E+01 ( -31.746eV)
Total PSPW energy : -0.1676332777E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( 0.0009, 0.0010, 0.0004 )
spin down ( 0.0009, 0.0010, 0.0004 )
total ( 0.0009, 0.0010, 0.0004 )
ionic ( -0.0023, 0.0075, 0.0001 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.2670, 0.5424, -0.0250 ) au
|mu| = 0.6051 au, 1.5380 Debye
Translation force removed: ( -0.00008 -0.00000 -0.00002)
============= Ion Gradients =================
Ion Forces:
1 C ( -0.003929 0.007427 -0.000372 )
2 C ( 0.002743 -0.004162 0.000134 )
3 H ( 0.000303 -0.001140 -0.002639 )
4 H ( 0.001392 -0.000194 0.002744 )
5 C ( 0.003572 -0.003019 0.003206 )
6 N ( -0.000297 -0.001574 -0.001037 )
7 O ( -0.000061 0.001209 0.002420 )
8 O ( 0.001418 0.000005 -0.001768 )
9 C ( -0.001961 0.003996 0.002327 )
10 C ( 0.000368 0.000243 -0.000022 )
11 N ( 0.000157 0.000540 -0.000272 )
12 O ( 0.000500 0.000578 0.000122 )
13 O ( -0.000872 -0.001014 -0.000158 )
14 C ( -0.002482 0.003347 -0.002531 )
15 C ( 0.001128 -0.004823 -0.002779 )
16 N ( 0.002710 -0.000304 0.001152 )
17 O ( -0.001742 -0.000297 -0.002365 )
18 O ( -0.001253 -0.001523 0.001894 )
19 H ( -0.000267 0.000321 -0.000745 )
20 H ( 0.000014 0.000671 0.000798 )
C.O.M. ( -0.000000 -0.000000 -0.000000 )
===============================================
|F| = 0.165149E-01
|F|/nion = 0.825746E-03
max|Fatom|= 0.841020E-02 ( 0.432eV/Angstrom)
output psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H4C7N3O6-tnt-0-/pspw-pbe0-151724.movecs
== Timing ==
cputime in seconds
prologue : 0.951790E+01
main loop : 0.161959E+04
epilogue : 0.159161E+01
total : 0.163070E+04
cputime/step: 0.133850E+02 ( 121 evalulations, 53 linesearches)
Time spent doing total step percent
total time : 0.163070E+04 0.134769E+02 100.0 %
i/o time : 0.247545E+01 0.204582E-01 0.2 %
FFTs : 0.154435E+04 0.127632E+02 94.7 %
dot products : 0.689337E+00 0.569700E-02 0.0 %
geodesic : 0.778199E+00 0.643140E-02 0.0 %
ffm_dgemm : 0.110906E+00 0.916581E-03 0.0 %
fmf_dgemm : 0.437508E+00 0.361576E-02 0.0 %
mmm_dgemm : 0.120445E-01 0.995416E-04 0.0 %
m_diagonalize : 0.133692E-01 0.110489E-03 0.0 %
exchange correlation : 0.851683E+00 0.703871E-02 0.1 %
local pseudopotentials : 0.164096E-01 0.135617E-03 0.0 %
non-local pseudopotentials : 0.525147E+00 0.434006E-02 0.0 %
structure factors : 0.284632E-01 0.235233E-03 0.0 %
phase factors : 0.752050E-04 0.621529E-06 0.0 %
masking and packing : 0.941709E+00 0.778272E-02 0.1 %
queue fft : 0.590144E+01 0.487722E-01 0.4 %
queue fft (serial) : 0.218395E+01 0.180492E-01 0.1 %
queue fft (message passing): 0.357387E+01 0.295361E-01 0.2 %
HFX potential : 0.160809E+04 0.132900E+02 98.6 %
non-local psp FFM : 0.295960E+00 0.244595E-02 0.0 %
non-local psp FMF : 0.175303E+00 0.144879E-02 0.0 %
non-local psp FFM A : 0.263955E-01 0.218145E-03 0.0 %
non-local psp FFM B : 0.196589E+00 0.162470E-02 0.0 %
== HFX Counters ==
HFX Evalulations = 121
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Mar 12 17:58:47 2022 <<<
no constraints, skipping 0.000000000000000E+000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 6 -167.63327773 -1.4D-03 0.00692 0.00130 0.05161 0.16086 20618.0
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.34579 0.00692
2 Stretch 1 5 1.44833 -0.00160
3 Stretch 1 15 1.44868 -0.00294
4 Stretch 2 3 1.06262 0.00068
5 Stretch 2 4 1.06244 0.00124
6 Stretch 5 6 1.44470 -0.00016
7 Stretch 5 9 1.35094 0.00484
8 Stretch 6 7 1.21507 0.00084
9 Stretch 6 8 1.21588 0.00009
10 Stretch 9 10 1.38988 -0.00026
11 Stretch 9 19 1.06398 0.00036
12 Stretch 10 11 1.39855 0.00029
13 Stretch 10 14 1.38712 -0.00012
14 Stretch 11 12 1.22892 -0.00043
15 Stretch 11 13 1.22791 -0.00138
16 Stretch 14 15 1.35406 0.00506
17 Stretch 14 20 1.06421 0.00054
18 Stretch 15 16 1.44094 -0.00071
19 Stretch 16 17 1.21596 0.00064
20 Stretch 16 18 1.21673 -0.00057
21 Bend 1 2 3 121.12395 0.00043
22 Bend 1 2 4 121.12880 -0.00003
23 Bend 1 5 6 119.97658 -0.00091
24 Bend 1 5 9 124.82044 0.00019
25 Bend 1 15 14 124.63511 0.00071
26 Bend 1 15 16 119.95922 -0.00239
27 Bend 2 1 5 124.42069 0.00045
28 Bend 2 1 15 124.78239 -0.00123
29 Bend 3 2 4 117.74712 -0.00040
30 Bend 5 1 15 110.79689 0.00078
31 Bend 5 6 7 118.34142 -0.00069
32 Bend 5 6 8 117.73554 -0.00026
33 Bend 5 9 10 120.27549 -0.00044
34 Bend 5 9 19 120.32734 0.00040
35 Bend 6 5 9 115.17717 0.00072
36 Bend 7 6 8 123.90733 0.00095
37 Bend 9 10 11 120.32902 0.00016
38 Bend 9 10 14 118.95935 -0.00067
39 Bend 10 9 19 119.39714 0.00005
40 Bend 10 11 12 118.64616 0.00029
41 Bend 10 11 13 118.74621 0.00005
42 Bend 10 14 15 120.37330 -0.00058
43 Bend 10 14 20 119.48419 0.00009
44 Bend 11 10 14 120.71162 0.00050
45 Bend 12 11 13 122.60758 -0.00034
46 Bend 14 15 16 115.38219 0.00168
47 Bend 15 14 20 120.14251 0.00049
48 Bend 15 16 17 118.28322 -0.00137
49 Bend 15 16 18 117.88813 -0.00016
50 Bend 17 16 18 123.81888 0.00153
51 Torsion 1 5 6 7 -48.76890 -0.00120
52 Torsion 1 5 6 8 132.61618 -0.00111
53 Torsion 1 5 9 10 3.70225 0.00008
54 Torsion 1 5 9 19 -176.24241 0.00028
55 Torsion 1 15 14 10 3.51315 0.00011
56 Torsion 1 15 14 20 -176.47984 0.00025
57 Torsion 1 15 16 17 -44.56232 -0.00095
58 Torsion 1 15 16 18 136.53088 -0.00125
59 Torsion 2 1 5 6 -0.13795 0.00004
60 Torsion 2 1 5 9 177.92196 -0.00005
61 Torsion 2 1 15 14 178.43092 0.00004
62 Torsion 2 1 15 16 0.27771 0.00006
63 Torsion 3 2 1 5 1.48520 -0.00124
64 Torsion 3 2 1 15 -178.45125 -0.00125
65 Torsion 4 2 1 5 -178.64644 -0.00124
66 Torsion 4 2 1 15 1.41712 -0.00125
67 Torsion 5 1 15 14 -1.51300 0.00003
68 Torsion 5 1 15 16 -179.66620 0.00005
69 Torsion 5 9 10 11 178.39534 0.00011
70 Torsion 5 9 10 14 -1.56703 0.00009
71 Torsion 6 5 1 15 179.80621 0.00005
72 Torsion 6 5 9 10 -178.15471 -0.00003
73 Torsion 6 5 9 19 1.90063 0.00017
74 Torsion 7 6 5 9 132.99095 -0.00111
75 Torsion 8 6 5 9 -45.62397 -0.00102
76 Torsion 9 5 1 15 -2.13388 -0.00004
77 Torsion 9 10 11 12 -1.71789 -0.00011
78 Torsion 9 10 11 13 178.35851 -0.00011
79 Torsion 9 10 14 15 -1.89362 -0.00001
80 Torsion 9 10 14 20 178.09942 -0.00016
81 Torsion 10 14 15 16 -178.25781 0.00002
82 Torsion 11 10 9 19 -1.65949 -0.00009
83 Torsion 11 10 14 15 178.14416 -0.00003
84 Torsion 11 10 14 20 -1.86281 -0.00017
85 Torsion 12 11 10 14 178.24382 -0.00010
86 Torsion 13 11 10 14 -1.67978 -0.00009
87 Torsion 14 10 9 19 178.37814 -0.00011
88 Torsion 14 15 16 17 137.11951 -0.00093
89 Torsion 14 15 16 18 -41.78730 -0.00122
90 Torsion 16 15 14 20 1.74920 0.00017
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Sat Mar 12 17:58:47 2022 <<<
================ input data ========================
input psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H4C7N3O6-tnt-0-/pspw-pbe0-151724.movecs
number of processors used: 72
processor grid : 72 x 1
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE0 (White and Bird) parameterization
- HFX relaxed
- HFX restricted orbitals : 1 2 3 4 5 6 7 8 9 10
- HFX restricted orbitals : 11 12 13 14 15 16 17 18 19 20
- HFX restricted orbitals : 21 22 23 24 25 26 27 28 29 30
- HFX restricted orbitals : 31 32 33 34 35 36 37 38 39 40
- HFX restricted orbitals : 41 42
- HFX free-space coulomb solver
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
elements involved in the cluster:
1: 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: 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
3: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
total charge: -1.000
atomic composition:
C : 7 H : 4 N : 3 O : 6
number of electrons: spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
number of orbitals : spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -14.301 24.388 -1.151 >
a2=< 22.634 13.241 -0.669 >
a3=< 0.026 0.853 17.757 >
reciprocal: b1=< -0.112 0.191 -0.009 >
b2=< 0.207 0.121 -0.006 >
b3=< 0.001 0.017 0.353 >
lattice: a= 28.295 b= 26.231 c= 17.777
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 13194.4
density cutoff=100.000 fft=128x120x 84( 315057 waves 4375 per task)
wavefnc cutoff= 50.000 fft=128x120x 84( 111423 waves 1547 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 Sat Mar 12 17:58:57 2022 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1676240962E+03 -0.34654E-02 0.24460E+00
- 10 steepest descent iterations performed
20 -0.1676338380E+03 -0.93768E-04 0.40053E-03
30 -0.1676342154E+03 -0.92486E-05 0.48460E-04
40 -0.1676342656E+03 -0.24099E-05 0.53340E-05
50 -0.1676342750E+03 -0.44586E-06 0.76983E-06
60 -0.1676342768E+03 -0.78884E-07 0.56470E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Mar 12 18:31:03 2022 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1676342768E+03 ( -0.83817E+01/ion)
total orbital energy: -0.4076974059E+02 ( -0.97071E+00/electron)
hartree energy : 0.7090115140E+03 ( 0.16881E+02/electron)
exc-corr energy : -0.3267170319E+02 ( -0.77790E+00/electron)
HF exchange energy : -0.9691110747E+01 ( -0.23074E+00/electron)
ion-ion energy : 0.5627027932E+03 ( 0.28135E+02/ion)
kinetic (planewave) : 0.1176762479E+03 ( 0.28018E+01/electron)
V_local (planewave) : -0.1509176700E+04 ( -0.35933E+02/electron)
V_nl (planewave) : -0.5485318140E+01 ( -0.13060E+00/electron)
V_Coul (planewave) : 0.1418023028E+04 ( 0.33762E+02/electron)
V_xc. (planewave) : -0.4242477714E+02 ( -0.10101E+01/electron)
K.S. HFX energy : -0.1938222149E+02 ( -0.46148E+00/electron)
Virial Coefficient : -0.1181748819E+01
orbital energies:
-0.8179958E-01 ( -2.226eV)
-0.1752492E+00 ( -4.769eV)
-0.1777352E+00 ( -4.836eV)
-0.1892326E+00 ( -5.149eV)
-0.1999100E+00 ( -5.440eV)
-0.2022835E+00 ( -5.504eV)
-0.2053850E+00 ( -5.589eV)
-0.2140367E+00 ( -5.824eV)
-0.2177118E+00 ( -5.924eV)
-0.2193778E+00 ( -5.970eV)
-0.2215809E+00 ( -6.030eV)
-0.2272998E+00 ( -6.185eV)
-0.2810723E+00 ( -7.648eV)
-0.3026624E+00 ( -8.236eV)
-0.3121531E+00 ( -8.494eV)
-0.3179042E+00 ( -8.651eV)
-0.3761322E+00 ( -10.235eV)
-0.3901941E+00 ( -10.618eV)
-0.4037285E+00 ( -10.986eV)
-0.4137999E+00 ( -11.260eV)
-0.4276251E+00 ( -11.636eV)
-0.4292270E+00 ( -11.680eV)
-0.4313196E+00 ( -11.737eV)
-0.4335276E+00 ( -11.797eV)
-0.4479774E+00 ( -12.190eV)
-0.4630001E+00 ( -12.599eV)
-0.4651289E+00 ( -12.657eV)
-0.4957118E+00 ( -13.489eV)
-0.4986890E+00 ( -13.570eV)
-0.5447224E+00 ( -14.823eV)
-0.6153608E+00 ( -16.745eV)
-0.6360572E+00 ( -17.308eV)
-0.6661950E+00 ( -18.128eV)
-0.7470512E+00 ( -20.328eV)
-0.7498986E+00 ( -20.406eV)
-0.8220546E+00 ( -22.369eV)
-0.9541377E+00 ( -25.964eV)
-0.9797653E+00 ( -26.661eV)
-0.9837881E+00 ( -26.770eV)
-0.1136831E+01 ( -30.935eV)
-0.1162062E+01 ( -31.622eV)
-0.1165491E+01 ( -31.715eV)
Total PSPW energy : -0.1676342768E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( -0.0008, -0.0031, 0.0007 )
spin down ( -0.0008, -0.0031, 0.0007 )
total ( -0.0008, -0.0031, 0.0007 )
ionic ( -0.0036, 0.0032, 0.0004 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.2341, 0.5218, -0.0262 ) au
|mu| = 0.5725 au, 1.4552 Debye
output psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H4C7N3O6-tnt-0-/pspw-pbe0-151724.movecs
== Timing ==
cputime in seconds
prologue : 0.939393E+01
main loop : 0.192579E+04
epilogue : 0.160056E+01
total : 0.193678E+04
cputime/step: 0.133735E+02 ( 144 evalulations, 60 linesearches)
Time spent doing total step percent
total time : 0.193678E+04 0.134499E+02 100.0 %
i/o time : 0.235755E+01 0.163719E-01 0.1 %
FFTs : 0.183649E+04 0.127534E+02 94.8 %
dot products : 0.619749E+00 0.430381E-02 0.0 %
geodesic : 0.686945E+00 0.477045E-02 0.0 %
ffm_dgemm : 0.138621E+00 0.962649E-03 0.0 %
fmf_dgemm : 0.490720E+00 0.340778E-02 0.0 %
mmm_dgemm : 0.141651E-01 0.983688E-04 0.0 %
m_diagonalize : 0.151408E-01 0.105144E-03 0.0 %
exchange correlation : 0.101826E+01 0.707122E-02 0.1 %
local pseudopotentials : 0.410342E-02 0.284960E-04 0.0 %
non-local pseudopotentials : 0.604600E+00 0.419861E-02 0.0 %
structure factors : 0.335077E-01 0.232693E-03 0.0 %
phase factors : 0.750580E-04 0.521236E-06 0.0 %
masking and packing : 0.111692E+01 0.775639E-02 0.1 %
queue fft : 0.697006E+01 0.484032E-01 0.4 %
queue fft (serial) : 0.258960E+01 0.179833E-01 0.1 %
queue fft (message passing): 0.420808E+01 0.292228E-01 0.2 %
HFX potential : 0.191248E+04 0.132811E+02 98.7 %
non-local psp FFM : 0.353365E+00 0.245392E-02 0.0 %
non-local psp FMF : 0.209443E+00 0.145446E-02 0.0 %
non-local psp FFM A : 0.318925E-01 0.221476E-03 0.0 %
non-local psp FFM B : 0.234561E+00 0.162889E-02 0.0 %
== HFX Counters ==
HFX Evalulations = 144
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Mar 12 18:31:04 2022 <<<
Line search:
step= 1.00 grad=-1.2D-03 hess= 1.9D-04 energy= -167.634277 mode=downhill
new step= 3.14 predicted energy= -167.635141
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
--------
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 -0.70218979 1.18544042 -0.05276317
2 C 6.0000 -1.35301064 2.34589277 -0.10649251
3 H 1.0000 -0.81887857 3.26258429 -0.14198174
4 H 1.0000 -2.41161346 2.38092253 -0.12187559
5 C 6.0000 0.74384680 1.08568395 -0.06199413
6 N 7.0000 1.57665059 2.25700732 -0.14007712
7 O 8.0000 1.22255087 3.18063470 -0.84230309
8 O 8.0000 2.61707609 2.25096642 0.49265103
9 C 6.0000 1.43204874 -0.07139012 0.03247700
10 C 6.0000 0.75486027 -1.27978907 0.06332778
11 N 7.0000 1.46719056 -2.48451704 0.11768110
12 O 8.0000 2.68847734 -2.43536922 0.10802423
13 O 8.0000 0.83604308 -3.53165102 0.16851277
14 C 6.0000 -0.62686390 -1.29103562 0.03808673
15 C 6.0000 -1.31937285 -0.12974439 0.02067042
16 N 7.0000 -2.74245823 -0.32390423 0.04685241
17 O 8.0000 -3.44678428 0.49515599 0.59843711
18 O 8.0000 -3.18535422 -1.33707124 -0.46662867
19 H 1.0000 2.49398861 -0.05352590 0.06904386
20 H 1.0000 -1.15269049 -2.21481053 0.04361766
Atomic Mass
-----------
C 12.000000
H 1.007825
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1095.3131265443
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.6567375936 -0.8183545481 0.1689770163
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Sat Mar 12 18:31:04 2022 <<<
================ input data ========================
input psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H4C7N3O6-tnt-0-/pspw-pbe0-151724.movecs
number of processors used: 72
processor grid : 72 x 1
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE0 (White and Bird) parameterization
- HFX relaxed
- HFX restricted orbitals : 1 2 3 4 5 6 7 8 9 10
- HFX restricted orbitals : 11 12 13 14 15 16 17 18 19 20
- HFX restricted orbitals : 21 22 23 24 25 26 27 28 29 30
- HFX restricted orbitals : 31 32 33 34 35 36 37 38 39 40
- HFX restricted orbitals : 41 42
- HFX free-space coulomb solver
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
elements involved in the cluster:
1: 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: 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
3: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
total charge: -1.000
atomic composition:
C : 7 H : 4 N : 3 O : 6
number of electrons: spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
number of orbitals : spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -14.301 24.388 -1.151 >
a2=< 22.634 13.241 -0.669 >
a3=< 0.026 0.853 17.757 >
reciprocal: b1=< -0.112 0.191 -0.009 >
b2=< 0.207 0.121 -0.006 >
b3=< 0.001 0.017 0.353 >
lattice: a= 28.295 b= 26.231 c= 17.777
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 13194.4
density cutoff=100.000 fft=128x120x 84( 315057 waves 4375 per task)
wavefnc cutoff= 50.000 fft=128x120x 84( 111423 waves 1547 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 Sat Mar 12 18:31:14 2022 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1675883087E+03 -0.15924E-01 0.10618E+01
- 10 steepest descent iterations performed
20 -0.1676330420E+03 -0.45548E-03 0.20268E-02
30 -0.1676347425E+03 -0.42037E-04 0.20385E-03
40 -0.1676349631E+03 -0.10077E-04 0.22158E-04
50 -0.1676350033E+03 -0.17806E-05 0.35273E-05
60 -0.1676350101E+03 -0.28494E-06 0.26458E-06
70 -0.1676350111E+03 -0.97013E-07 0.19919E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Mar 12 19:06:29 2022 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1676350111E+03 ( -0.83818E+01/ion)
total orbital energy: -0.4072484788E+02 ( -0.96964E+00/electron)
hartree energy : 0.7101302693E+03 ( 0.16908E+02/electron)
exc-corr energy : -0.3269544694E+02 ( -0.77846E+00/electron)
HF exchange energy : -0.9699377328E+01 ( -0.23094E+00/electron)
ion-ion energy : 0.5637599042E+03 ( 0.28188E+02/ion)
kinetic (planewave) : 0.1177973154E+03 ( 0.28047E+01/electron)
V_local (planewave) : -0.1511421353E+04 ( -0.35986E+02/electron)
V_nl (planewave) : -0.5506322198E+01 ( -0.13110E+00/electron)
V_Coul (planewave) : 0.1420260539E+04 ( 0.33816E+02/electron)
V_xc. (planewave) : -0.4245627159E+02 ( -0.10109E+01/electron)
K.S. HFX energy : -0.1939875466E+02 ( -0.46188E+00/electron)
Virial Coefficient : -0.1181040571E+01
orbital energies:
-0.8340217E-01 ( -2.270eV)
-0.1761888E+00 ( -4.794eV)
-0.1803816E+00 ( -4.908eV)
-0.1863042E+00 ( -5.070eV)
-0.2011980E+00 ( -5.475eV)
-0.2032818E+00 ( -5.532eV)
-0.2037156E+00 ( -5.543eV)
-0.2108169E+00 ( -5.737eV)
-0.2143848E+00 ( -5.834eV)
-0.2178307E+00 ( -5.928eV)
-0.2191005E+00 ( -5.962eV)
-0.2247475E+00 ( -6.116eV)
-0.2802030E+00 ( -7.625eV)
-0.3011438E+00 ( -8.195eV)
-0.3115076E+00 ( -8.477eV)
-0.3175391E+00 ( -8.641eV)
-0.3783845E+00 ( -10.296eV)
-0.3886304E+00 ( -10.575eV)
-0.4061844E+00 ( -11.053eV)
-0.4119779E+00 ( -11.211eV)
-0.4268352E+00 ( -11.615eV)
-0.4285590E+00 ( -11.662eV)
-0.4330363E+00 ( -11.784eV)
-0.4338334E+00 ( -11.805eV)
-0.4467493E+00 ( -12.157eV)
-0.4595569E+00 ( -12.505eV)
-0.4648296E+00 ( -12.649eV)
-0.4944561E+00 ( -13.455eV)
-0.4967408E+00 ( -13.517eV)
-0.5437329E+00 ( -14.796eV)
-0.6141511E+00 ( -16.712eV)
-0.6354102E+00 ( -17.291eV)
-0.6679233E+00 ( -18.175eV)
-0.7471098E+00 ( -20.330eV)
-0.7502441E+00 ( -20.415eV)
-0.8224066E+00 ( -22.379eV)
-0.9593045E+00 ( -26.104eV)
-0.9753552E+00 ( -26.541eV)
-0.9810690E+00 ( -26.696eV)
-0.1141745E+01 ( -31.069eV)
-0.1159264E+01 ( -31.545eV)
-0.1163188E+01 ( -31.652eV)
Total PSPW energy : -0.1676350111E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( -0.0042, -0.0118, 0.0016 )
spin down ( -0.0042, -0.0118, 0.0016 )
total ( -0.0042, -0.0118, 0.0016 )
ionic ( -0.0062, -0.0060, 0.0013 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.1692, 0.4794, -0.0295 ) au
|mu| = 0.5093 au, 1.2944 Debye
Translation force removed: ( 0.00017 0.00020 -0.00003)
============= Ion Gradients =================
Ion Forces:
1 C ( -0.000379 -0.002118 0.000007 )
2 C ( -0.006003 0.005575 0.000188 )
3 H ( -0.001756 -0.001161 -0.003864 )
4 H ( -0.001471 -0.000592 0.004434 )
5 C ( 0.006275 -0.003057 0.004857 )
6 N ( -0.002113 -0.004733 0.001966 )
7 O ( 0.000778 0.004580 -0.001183 )
8 O ( 0.002969 0.002185 -0.000947 )
9 C ( -0.002879 0.001312 0.000433 )
10 C ( 0.000929 -0.001971 0.000307 )
11 N ( -0.004162 0.004278 -0.000628 )
12 O ( 0.006673 -0.002653 0.000383 )
13 O ( -0.000551 -0.005432 0.000384 )
14 C ( 0.001801 0.002776 -0.000568 )
15 C ( -0.000938 -0.005762 -0.004543 )
16 N ( 0.001898 -0.000844 -0.001558 )
17 O ( -0.001674 0.007704 0.001213 )
18 O ( -0.003119 -0.002531 -0.000253 )
19 H ( -0.000573 -0.000844 -0.000592 )
20 H ( 0.001011 0.000350 0.000691 )
C.O.M. ( 0.000000 -0.000000 -0.000000 )
===============================================
|F| = 0.232837E-01
|F|/nion = 0.116419E-02
max|Fatom|= 0.850381E-02 ( 0.437eV/Angstrom)
output psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H4C7N3O6-tnt-0-/pspw-pbe0-151724.movecs
== Timing ==
cputime in seconds
prologue : 0.948125E+01
main loop : 0.211526E+04
epilogue : 0.159749E+01
total : 0.212634E+04
cputime/step: 0.133877E+02 ( 158 evalulations, 66 linesearches)
Time spent doing total step percent
total time : 0.212634E+04 0.134579E+02 100.0 %
i/o time : 0.242821E+01 0.153684E-01 0.1 %
FFTs : 0.201387E+04 0.127460E+02 94.7 %
dot products : 0.811971E+00 0.513906E-02 0.0 %
geodesic : 0.908595E+00 0.575060E-02 0.0 %
ffm_dgemm : 0.147782E+00 0.935330E-03 0.0 %
fmf_dgemm : 0.546705E+00 0.346016E-02 0.0 %
mmm_dgemm : 0.158686E-01 0.100434E-03 0.0 %
m_diagonalize : 0.168580E-01 0.106696E-03 0.0 %
exchange correlation : 0.111229E+01 0.703982E-02 0.1 %
local pseudopotentials : 0.172008E-01 0.108866E-03 0.0 %
non-local pseudopotentials : 0.672054E+00 0.425351E-02 0.0 %
structure factors : 0.364335E-01 0.230592E-03 0.0 %
phase factors : 0.810980E-04 0.513278E-06 0.0 %
masking and packing : 0.124260E+01 0.786455E-02 0.1 %
queue fft : 0.766936E+01 0.485402E-01 0.4 %
queue fft (serial) : 0.286203E+01 0.181141E-01 0.1 %
queue fft (message passing): 0.461230E+01 0.291918E-01 0.2 %
HFX potential : 0.210045E+04 0.132940E+02 98.8 %
non-local psp FFM : 0.378475E+00 0.239541E-02 0.0 %
non-local psp FMF : 0.229376E+00 0.145175E-02 0.0 %
non-local psp FFM A : 0.340885E-01 0.215750E-03 0.0 %
non-local psp FFM B : 0.253187E+00 0.160245E-02 0.0 %
== HFX Counters ==
HFX Evalulations = 158
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Mar 12 19:06:31 2022 <<<
no constraints, skipping 0.000000000000000E+000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 7 -167.63501108 -1.7D-03 0.00796 0.00236 0.11260 0.39244 24681.5
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.33158 -0.00796
2 Stretch 1 5 1.44950 -0.00672
3 Stretch 1 15 1.45465 0.00115
4 Stretch 2 3 1.06155 0.00157
5 Stretch 2 4 1.05929 -0.00125
6 Stretch 5 6 1.43933 -0.00326
7 Stretch 5 9 1.34958 -0.00053
8 Stretch 6 7 1.21309 -0.00403
9 Stretch 6 8 1.21773 -0.00216
10 Stretch 9 10 1.38556 -0.00159
11 Stretch 9 19 1.06272 0.00044
12 Stretch 10 11 1.40062 -0.00414
13 Stretch 10 14 1.38200 -0.00237
14 Stretch 11 12 1.22231 -0.00675
15 Stretch 11 13 1.22369 -0.00471
16 Stretch 14 15 1.35221 -0.00218
17 Stretch 14 20 1.06296 0.00101
18 Stretch 15 16 1.43651 -0.00172
19 Stretch 16 17 1.21292 -0.00667
20 Stretch 16 18 1.21915 -0.00322
21 Bend 1 2 3 120.52998 -0.00095
22 Bend 1 2 4 121.18779 0.00083
23 Bend 1 5 6 121.43710 -0.00086
24 Bend 1 5 9 124.56056 0.00146
25 Bend 1 15 14 124.04415 -0.00056
26 Bend 1 15 16 122.91807 0.00691
27 Bend 2 1 5 123.18262 -0.00480
28 Bend 2 1 15 125.63326 0.00453
29 Bend 3 2 4 118.28086 0.00011
30 Bend 5 1 15 111.18410 0.00027
31 Bend 5 6 7 118.82410 -0.00106
32 Bend 5 6 8 117.52498 -0.00137
33 Bend 5 9 10 120.00424 -0.00108
34 Bend 5 9 19 119.83871 0.00021
35 Bend 6 5 9 113.98280 -0.00060
36 Bend 7 6 8 123.63870 0.00243
37 Bend 9 10 11 120.16269 -0.00034
38 Bend 9 10 14 119.69229 0.00096
39 Bend 10 9 19 120.15127 0.00088
40 Bend 10 11 12 118.24631 -0.00127
41 Bend 10 11 13 118.38114 -0.00085
42 Bend 10 14 15 120.34964 -0.00108
43 Bend 10 14 20 120.10325 0.00097
44 Bend 11 10 14 120.14495 -0.00063
45 Bend 12 11 13 123.37221 0.00212
46 Bend 14 15 16 113.01884 -0.00636
47 Bend 15 14 20 119.54334 0.00011
48 Bend 15 16 17 119.49032 0.00339
49 Bend 15 16 18 117.68021 -0.00290
50 Bend 17 16 18 122.80403 -0.00052
51 Torsion 1 5 6 7 -37.70913 -0.00036
52 Torsion 1 5 6 8 143.51606 -0.00072
53 Torsion 1 5 9 10 4.06031 0.00031
54 Torsion 1 5 9 19 -176.81247 0.00026
55 Torsion 1 15 14 10 3.77433 0.00032
56 Torsion 1 15 14 20 -176.93073 0.00032
57 Torsion 1 15 16 17 -33.58309 -0.00183
58 Torsion 1 15 16 18 148.19988 -0.00053
59 Torsion 2 1 5 6 -0.41969 0.00028
60 Torsion 2 1 5 9 177.87392 0.00013
61 Torsion 2 1 15 14 178.16280 -0.00051
62 Torsion 2 1 15 16 -0.14292 -0.00000
63 Torsion 3 2 1 5 -1.08871 -0.00193
64 Torsion 3 2 1 15 178.95765 -0.00165
65 Torsion 4 2 1 5 178.47740 -0.00212
66 Torsion 4 2 1 15 -1.47625 -0.00184
67 Torsion 5 1 15 14 -1.79559 -0.00026
68 Torsion 5 1 15 16 179.89869 0.00025
69 Torsion 5 9 10 11 177.93234 -0.00015
70 Torsion 5 9 10 14 -1.96576 -0.00014
71 Torsion 6 5 1 15 179.53990 0.00004
72 Torsion 6 5 9 10 -177.53315 0.00016
73 Torsion 6 5 9 19 1.59408 0.00011
74 Torsion 7 6 5 9 143.82887 -0.00026
75 Torsion 8 6 5 9 -34.94594 -0.00061
76 Torsion 9 5 1 15 -2.16649 -0.00011
77 Torsion 9 10 11 12 -1.52639 -0.00016
78 Torsion 9 10 11 13 178.67830 0.00006
79 Torsion 9 10 14 15 -1.82359 -0.00011
80 Torsion 9 10 14 20 178.88543 -0.00010
81 Torsion 10 14 15 16 -177.77093 0.00006
82 Torsion 11 10 9 19 -1.19213 -0.00010
83 Torsion 11 10 14 15 178.27829 -0.00010
84 Torsion 11 10 14 20 -1.01269 -0.00009
85 Torsion 12 11 10 14 178.37125 -0.00017
86 Torsion 13 11 10 14 -1.42406 0.00004
87 Torsion 14 10 9 19 178.90977 -0.00008
88 Torsion 14 15 16 17 147.94221 -0.00144
89 Torsion 14 15 16 18 -30.27482 -0.00014
90 Torsion 16 15 14 20 1.52401 0.00005
Restricting large step in mode 1 eval= 1.8D-03 step= 6.3D-01 new= 3.0D-01
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Sat Mar 12 19:06:31 2022 <<<
================ input data ========================
input psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H4C7N3O6-tnt-0-/pspw-pbe0-151724.movecs
number of processors used: 72
processor grid : 72 x 1
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE0 (White and Bird) parameterization
- HFX relaxed
- HFX restricted orbitals : 1 2 3 4 5 6 7 8 9 10
- HFX restricted orbitals : 11 12 13 14 15 16 17 18 19 20
- HFX restricted orbitals : 21 22 23 24 25 26 27 28 29 30
- HFX restricted orbitals : 31 32 33 34 35 36 37 38 39 40
- HFX restricted orbitals : 41 42
- HFX free-space coulomb solver
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
elements involved in the cluster:
1: 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: 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
3: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
total charge: -1.000
atomic composition:
C : 7 H : 4 N : 3 O : 6
number of electrons: spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
number of orbitals : spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -14.301 24.388 -1.151 >
a2=< 22.634 13.241 -0.669 >
a3=< 0.026 0.853 17.757 >
reciprocal: b1=< -0.112 0.191 -0.009 >
b2=< 0.207 0.121 -0.006 >
b3=< 0.001 0.017 0.353 >
lattice: a= 28.295 b= 26.231 c= 17.777
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 13194.4
density cutoff=100.000 fft=128x120x 84( 315057 waves 4375 per task)
wavefnc cutoff= 50.000 fft=128x120x 84( 111423 waves 1547 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 Sat Mar 12 19:06:40 2022 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1676241421E+03 -0.44837E-02 0.30955E+00
- 10 steepest descent iterations performed
20 -0.1676364856E+03 -0.11593E-03 0.50232E-03
30 -0.1676369412E+03 -0.10948E-04 0.51098E-04
40 -0.1676369974E+03 -0.27160E-05 0.56374E-05
50 -0.1676370078E+03 -0.45322E-06 0.91906E-06
60 -0.1676370092E+03 -0.91969E-07 0.47165E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Mar 12 19:37:55 2022 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1676370092E+03 ( -0.83819E+01/ion)
total orbital energy: -0.4070239392E+02 ( -0.96910E+00/electron)
hartree energy : 0.7096996346E+03 ( 0.16898E+02/electron)
exc-corr energy : -0.3269023000E+02 ( -0.77834E+00/electron)
HF exchange energy : -0.9697258487E+01 ( -0.23089E+00/electron)
ion-ion energy : 0.5633084843E+03 ( 0.28165E+02/ion)
kinetic (planewave) : 0.1177574586E+03 ( 0.28037E+01/electron)
V_local (planewave) : -0.1510517489E+04 ( -0.35965E+02/electron)
V_nl (planewave) : -0.5497609632E+01 ( -0.13090E+00/electron)
V_Coul (planewave) : 0.1419399269E+04 ( 0.33795E+02/electron)
V_xc. (planewave) : -0.4244950641E+02 ( -0.10107E+01/electron)
K.S. HFX energy : -0.1939451697E+02 ( -0.46177E+00/electron)
Virial Coefficient : -0.1180947154E+01
orbital energies:
-0.8549519E-01 ( -2.326eV)
-0.1779938E+00 ( -4.843eV)
-0.1814637E+00 ( -4.938eV)
-0.1846474E+00 ( -5.025eV)
-0.2020094E+00 ( -5.497eV)
-0.2035259E+00 ( -5.538eV)
-0.2051436E+00 ( -5.582eV)
-0.2072432E+00 ( -5.639eV)
-0.2132694E+00 ( -5.803eV)
-0.2168692E+00 ( -5.901eV)
-0.2181704E+00 ( -5.937eV)
-0.2241220E+00 ( -6.099eV)
-0.2800934E+00 ( -7.622eV)
-0.3018254E+00 ( -8.213eV)
-0.3114041E+00 ( -8.474eV)
-0.3171379E+00 ( -8.630eV)
-0.3797270E+00 ( -10.333eV)
-0.3878037E+00 ( -10.553eV)
-0.4068563E+00 ( -11.071eV)
-0.4125642E+00 ( -11.227eV)
-0.4270851E+00 ( -11.622eV)
-0.4280692E+00 ( -11.648eV)
-0.4333533E+00 ( -11.792eV)
-0.4342305E+00 ( -11.816eV)
-0.4453052E+00 ( -12.117eV)
-0.4569481E+00 ( -12.434eV)
-0.4648093E+00 ( -12.648eV)
-0.4952388E+00 ( -13.476eV)
-0.4960515E+00 ( -13.498eV)
-0.5434498E+00 ( -14.788eV)
-0.6153167E+00 ( -16.744eV)
-0.6361284E+00 ( -17.310eV)
-0.6678201E+00 ( -18.172eV)
-0.7476343E+00 ( -20.344eV)
-0.7506346E+00 ( -20.426eV)
-0.8231648E+00 ( -22.400eV)
-0.9593118E+00 ( -26.104eV)
-0.9725988E+00 ( -26.466eV)
-0.9772548E+00 ( -26.593eV)
-0.1141945E+01 ( -31.074eV)
-0.1156415E+01 ( -31.468eV)
-0.1161066E+01 ( -31.594eV)
Total PSPW energy : -0.1676370092E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( 0.0026, -0.0048, 0.0009 )
spin down ( 0.0026, -0.0048, 0.0009 )
total ( 0.0026, -0.0048, 0.0009 )
ionic ( 0.0006, 0.0002, 0.0007 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.1671, 0.4197, -0.0174 ) au
|mu| = 0.4521 au, 1.1489 Debye
output psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H4C7N3O6-tnt-0-/pspw-pbe0-151724.movecs
== Timing ==
cputime in seconds
prologue : 0.937481E+01
main loop : 0.187507E+04
epilogue : 0.156686E+01
total : 0.188601E+04
cputime/step: 0.133934E+02 ( 140 evalulations, 58 linesearches)
Time spent doing total step percent
total time : 0.188602E+04 0.134715E+02 100.0 %
i/o time : 0.230893E+01 0.164923E-01 0.1 %
FFTs : 0.178673E+04 0.127624E+02 94.7 %
dot products : 0.596939E+00 0.426385E-02 0.0 %
geodesic : 0.665199E+00 0.475142E-02 0.0 %
ffm_dgemm : 0.133366E+00 0.952615E-03 0.0 %
fmf_dgemm : 0.476942E+00 0.340673E-02 0.0 %
mmm_dgemm : 0.136875E-01 0.977677E-04 0.0 %
m_diagonalize : 0.146127E-01 0.104376E-03 0.0 %
exchange correlation : 0.989597E+00 0.706855E-02 0.1 %
local pseudopotentials : 0.398487E-02 0.284633E-04 0.0 %
non-local pseudopotentials : 0.585101E+00 0.417929E-02 0.0 %
structure factors : 0.322713E-01 0.230509E-03 0.0 %
phase factors : 0.812300E-04 0.580214E-06 0.0 %
masking and packing : 0.109139E+01 0.779564E-02 0.1 %
queue fft : 0.677890E+01 0.484207E-01 0.4 %
queue fft (serial) : 0.252318E+01 0.180227E-01 0.1 %
queue fft (message passing): 0.408498E+01 0.291784E-01 0.2 %
HFX potential : 0.186213E+04 0.133009E+02 98.7 %
non-local psp FFM : 0.341061E+00 0.243615E-02 0.0 %
non-local psp FMF : 0.203162E+00 0.145116E-02 0.0 %
non-local psp FFM A : 0.305307E-01 0.218077E-03 0.0 %
non-local psp FFM B : 0.228621E+00 0.163300E-02 0.0 %
== HFX Counters ==
HFX Evalulations = 140
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Mar 12 19:37:57 2022 <<<
Line search:
step= 1.00 grad=-3.0D-03 hess= 1.0D-03 energy= -167.637009 mode=downhill
new step= 1.49 predicted energy= -167.637254
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
--------
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 -0.70415647 1.18090932 -0.05565376
2 C 6.0000 -1.38965332 2.32177472 -0.10590701
3 H 1.0000 -0.88589517 3.24577676 -0.21641225
4 H 1.0000 -2.44640845 2.31996804 -0.04098483
5 C 6.0000 0.75036186 1.08935024 -0.05387821
6 N 7.0000 1.59692845 2.25238348 -0.12506138
7 O 8.0000 1.22516459 3.22817577 -0.74557333
8 O 8.0000 2.68134039 2.20989252 0.43150066
9 C 6.0000 1.43402398 -0.06865887 0.03754332
10 C 6.0000 0.76168712 -1.27848323 0.06342146
11 N 7.0000 1.47891666 -2.48820292 0.11642728
12 O 8.0000 2.70319394 -2.44506855 0.11877326
13 O 8.0000 0.85115383 -3.54046111 0.15713503
14 C 6.0000 -0.61862124 -1.29394181 0.03437628
15 C 6.0000 -1.31737270 -0.13834530 0.00998486
16 N 7.0000 -2.74390658 -0.30095061 0.03180810
17 O 8.0000 -3.42587744 0.60059335 0.48230207
18 O 8.0000 -3.22998450 -1.34045936 -0.39077483
19 H 1.0000 2.49418530 -0.04683496 0.06707759
20 H 1.0000 -1.14156374 -2.21593748 0.04916180
Atomic Mass
-----------
C 12.000000
H 1.007825
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1093.9330331574
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.5318248347 0.2316678936 0.0515605784
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Sat Mar 12 19:37:57 2022 <<<
================ input data ========================
input psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H4C7N3O6-tnt-0-/pspw-pbe0-151724.movecs
number of processors used: 72
processor grid : 72 x 1
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE0 (White and Bird) parameterization
- HFX relaxed
- HFX restricted orbitals : 1 2 3 4 5 6 7 8 9 10
- HFX restricted orbitals : 11 12 13 14 15 16 17 18 19 20
- HFX restricted orbitals : 21 22 23 24 25 26 27 28 29 30
- HFX restricted orbitals : 31 32 33 34 35 36 37 38 39 40
- HFX restricted orbitals : 41 42
- HFX free-space coulomb solver
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
elements involved in the cluster:
1: 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: 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
3: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
total charge: -1.000
atomic composition:
C : 7 H : 4 N : 3 O : 6
number of electrons: spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
number of orbitals : spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -14.301 24.388 -1.151 >
a2=< 22.634 13.241 -0.669 >
a3=< 0.026 0.853 17.757 >
reciprocal: b1=< -0.112 0.191 -0.009 >
b2=< 0.207 0.121 -0.006 >
b3=< 0.001 0.017 0.353 >
lattice: a= 28.295 b= 26.231 c= 17.777
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 13194.4
density cutoff=100.000 fft=128x120x 84( 315057 waves 4375 per task)
wavefnc cutoff= 50.000 fft=128x120x 84( 111423 waves 1547 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 Sat Mar 12 19:38:07 2022 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1676340279E+03 -0.10919E-02 0.76645E-01
- 10 steepest descent iterations performed
20 -0.1676370321E+03 -0.27678E-04 0.11766E-03
30 -0.1676371432E+03 -0.26220E-05 0.12521E-04
40 -0.1676371567E+03 -0.64888E-06 0.13649E-05
50 -0.1676371591E+03 -0.10630E-06 0.22465E-06
60 -0.1676371592E+03 -0.79212E-07 0.80682E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Mar 12 20:06:11 2022 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1676371592E+03 ( -0.83819E+01/ion)
total orbital energy: -0.4069115414E+02 ( -0.96884E+00/electron)
hartree energy : 0.7095011590E+03 ( 0.16893E+02/electron)
exc-corr energy : -0.3268798565E+02 ( -0.77829E+00/electron)
HF exchange energy : -0.9696278894E+01 ( -0.23086E+00/electron)
ion-ion energy : 0.5631002450E+03 ( 0.28155E+02/ion)
kinetic (planewave) : 0.1177398885E+03 ( 0.28033E+01/electron)
V_local (planewave) : -0.1510101046E+04 ( -0.35955E+02/electron)
V_nl (planewave) : -0.5493140816E+01 ( -0.13079E+00/electron)
V_Coul (planewave) : 0.1419002318E+04 ( 0.33786E+02/electron)
V_xc. (planewave) : -0.4244661569E+02 ( -0.10106E+01/electron)
K.S. HFX energy : -0.1939255779E+02 ( -0.46173E+00/electron)
Virial Coefficient : -0.1180895333E+01
orbital energies:
-0.8645157E-01 ( -2.352eV)
-0.1787965E+00 ( -4.865eV)
-0.1819889E+00 ( -4.952eV)
-0.1835749E+00 ( -4.995eV)
-0.2021764E+00 ( -5.502eV)
-0.2035446E+00 ( -5.539eV)
-0.2055038E+00 ( -5.592eV)
-0.2059435E+00 ( -5.604eV)
-0.2126902E+00 ( -5.788eV)
-0.2162819E+00 ( -5.885eV)
-0.2179166E+00 ( -5.930eV)
-0.2239102E+00 ( -6.093eV)
-0.2801373E+00 ( -7.623eV)
-0.3020598E+00 ( -8.220eV)
-0.3113415E+00 ( -8.472eV)
-0.3169876E+00 ( -8.626eV)
-0.3803654E+00 ( -10.350eV)
-0.3872778E+00 ( -10.538eV)
-0.4071622E+00 ( -11.080eV)
-0.4128660E+00 ( -11.235eV)
-0.4272193E+00 ( -11.625eV)
-0.4279038E+00 ( -11.644eV)
-0.4335488E+00 ( -11.798eV)
-0.4344905E+00 ( -11.823eV)
-0.4445785E+00 ( -12.098eV)
-0.4556344E+00 ( -12.399eV)
-0.4648073E+00 ( -12.648eV)
-0.4955229E+00 ( -13.484eV)
-0.4960022E+00 ( -13.497eV)
-0.5433118E+00 ( -14.784eV)
-0.6158899E+00 ( -16.759eV)
-0.6364993E+00 ( -17.320eV)
-0.6677641E+00 ( -18.171eV)
-0.7478639E+00 ( -20.351eV)
-0.7508719E+00 ( -20.432eV)
-0.8235394E+00 ( -22.410eV)
-0.9593216E+00 ( -26.105eV)
-0.9713276E+00 ( -26.431eV)
-0.9753570E+00 ( -26.541eV)
-0.1142050E+01 ( -31.077eV)
-0.1155073E+01 ( -31.431eV)
-0.1160023E+01 ( -31.566eV)
Total PSPW energy : -0.1676371592E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( 0.0060, -0.0013, 0.0005 )
spin down ( 0.0060, -0.0013, 0.0005 )
total ( 0.0060, -0.0013, 0.0005 )
ionic ( 0.0040, 0.0033, 0.0003 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.1672, 0.3896, -0.0118 ) au
|mu| = 0.4242 au, 1.0780 Debye
Translation force removed: ( -0.00014 0.00006 0.00001)
============= Ion Gradients =================
Ion Forces:
1 C ( 0.001396 -0.001706 -0.000085 )
2 C ( -0.001624 0.007619 -0.000800 )
3 H ( 0.001004 0.001074 -0.001359 )
4 H ( 0.001497 0.001097 0.000941 )
5 C ( 0.003096 0.001388 0.001450 )
6 N ( 0.000984 0.000815 0.001719 )
7 O ( -0.005047 0.001979 -0.001982 )
8 O ( 0.002422 -0.002358 0.000607 )
9 C ( -0.001394 -0.001562 -0.000618 )
10 C ( 0.002752 -0.004315 0.000248 )
11 N ( -0.001116 0.000869 -0.000147 )
12 O ( 0.001629 0.000730 0.000083 )
13 O ( -0.000320 -0.000284 -0.000043 )
14 C ( -0.000512 0.001459 0.000095 )
15 C ( -0.002795 -0.003116 -0.001801 )
16 N ( -0.000038 -0.001188 -0.000959 )
17 O ( -0.002818 0.000281 0.001028 )
18 O ( 0.003159 -0.000530 0.000939 )
19 H ( 0.001017 -0.000985 0.000181 )
20 H ( -0.000051 -0.001788 -0.000046 )
C.O.M. ( -0.000000 0.000000 -0.000000 )
===============================================
|F| = 0.150071E-01
|F|/nion = 0.750356E-03
max|Fatom|= 0.783078E-02 ( 0.403eV/Angstrom)
output psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H4C7N3O6-tnt-0-/pspw-pbe0-151724.movecs
== Timing ==
cputime in seconds
prologue : 0.941783E+01
main loop : 0.168418E+04
epilogue : 0.156074E+01
total : 0.169516E+04
cputime/step: 0.133665E+02 ( 126 evalulations, 51 linesearches)
Time spent doing total step percent
total time : 0.169516E+04 0.134537E+02 100.0 %
i/o time : 0.234218E+01 0.185887E-01 0.1 %
FFTs : 0.160647E+04 0.127497E+02 94.8 %
dot products : 0.557399E+00 0.442380E-02 0.0 %
geodesic : 0.582773E+00 0.462519E-02 0.0 %
ffm_dgemm : 0.118928E+00 0.943877E-03 0.0 %
fmf_dgemm : 0.416781E+00 0.330779E-02 0.0 %
mmm_dgemm : 0.123985E-01 0.984010E-04 0.0 %
m_diagonalize : 0.129809E-01 0.103023E-03 0.0 %
exchange correlation : 0.886898E+00 0.703888E-02 0.1 %
local pseudopotentials : 0.184833E-01 0.146693E-03 0.0 %
non-local pseudopotentials : 0.541525E+00 0.429782E-02 0.0 %
structure factors : 0.299911E-01 0.238024E-03 0.0 %
phase factors : 0.913690E-04 0.725151E-06 0.0 %
masking and packing : 0.980156E+00 0.777902E-02 0.1 %
queue fft : 0.608205E+01 0.482703E-01 0.4 %
queue fft (serial) : 0.226869E+01 0.180055E-01 0.1 %
queue fft (message passing): 0.366258E+01 0.290681E-01 0.2 %
HFX potential : 0.167253E+04 0.132740E+02 98.7 %
non-local psp FFM : 0.304787E+00 0.241894E-02 0.0 %
non-local psp FMF : 0.181664E+00 0.144178E-02 0.0 %
non-local psp FFM A : 0.273088E-01 0.216737E-03 0.0 %
non-local psp FFM B : 0.203700E+00 0.161667E-02 0.0 %
== HFX Counters ==
HFX Evalulations = 126
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Mar 12 20:06:12 2022 <<<
no constraints, skipping 0.000000000000000E+000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 8 -167.63715921 -2.1D-03 0.00829 0.00184 0.06941 0.22182 28263.1
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.33192 -0.00829
2 Stretch 1 5 1.45740 -0.00090
3 Stretch 1 15 1.45629 -0.00694
4 Stretch 2 3 1.05819 -0.00149
5 Stretch 2 4 1.05875 0.00127
6 Stretch 5 6 1.44027 0.00085
7 Stretch 5 9 1.34786 -0.00306
8 Stretch 6 7 1.21467 -0.00420
9 Stretch 6 8 1.21964 -0.00238
10 Stretch 9 10 1.38433 -0.00058
11 Stretch 9 19 1.06080 -0.00084
12 Stretch 10 11 1.40736 0.00135
13 Stretch 10 14 1.38070 -0.00159
14 Stretch 11 12 1.22504 -0.00151
15 Stretch 11 13 1.22597 -0.00045
16 Stretch 14 15 1.35065 -0.00218
17 Stretch 14 20 1.06008 -0.00164
18 Stretch 15 16 1.43594 -0.00035
19 Stretch 16 17 1.21689 -0.00227
20 Stretch 16 18 1.22288 0.00108
21 Bend 1 2 3 120.45545 0.00052
22 Bend 1 2 4 120.65880 -0.00080
23 Bend 1 5 6 122.40018 0.00300
24 Bend 1 5 9 124.07474 -0.00095
25 Bend 1 15 14 123.92084 0.00142
26 Bend 1 15 16 121.43919 -0.00464
27 Bend 2 1 5 124.57678 0.00335
28 Bend 2 1 15 124.12090 -0.00515
29 Bend 3 2 4 118.88506 0.00028
30 Bend 5 1 15 111.30193 0.00179
31 Bend 5 6 7 119.60748 0.00240
32 Bend 5 6 8 118.15938 -0.00002
33 Bend 5 9 10 120.38209 -0.00120
34 Bend 5 9 19 119.41476 0.00008
35 Bend 6 5 9 113.51469 -0.00205
36 Bend 7 6 8 122.22422 -0.00238
37 Bend 9 10 11 120.29162 0.00065
38 Bend 9 10 14 119.66506 -0.00003
39 Bend 10 9 19 120.18829 0.00111
40 Bend 10 11 12 118.62784 0.00047
41 Bend 10 11 13 118.55935 -0.00007
42 Bend 10 14 15 120.53062 -0.00105
43 Bend 10 14 20 120.17285 0.00089
44 Bend 11 10 14 120.04321 -0.00061
45 Bend 12 11 13 122.81277 -0.00040
46 Bend 14 15 16 114.63249 0.00321
47 Bend 15 14 20 119.28692 0.00016
48 Bend 15 16 17 118.58646 -0.00284
49 Bend 15 16 18 119.07095 0.00310
50 Bend 17 16 18 122.33977 -0.00025
51 Torsion 1 5 6 7 -32.18501 -0.00080
52 Torsion 1 5 6 8 148.87695 -0.00076
53 Torsion 1 5 9 10 3.59037 0.00018
54 Torsion 1 5 9 19 -177.80953 0.00004
55 Torsion 1 15 14 10 3.20662 0.00012
56 Torsion 1 15 14 20 -177.91858 0.00004
57 Torsion 1 15 16 17 -26.91182 0.00037
58 Torsion 1 15 16 18 153.68410 -0.00064
59 Torsion 2 1 5 6 -0.82187 -0.00015
60 Torsion 2 1 5 9 177.92866 -0.00038
61 Torsion 2 1 15 14 178.64735 0.00011
62 Torsion 2 1 15 16 -0.30362 0.00004
63 Torsion 3 2 1 5 4.27688 -0.00044
64 Torsion 3 2 1 15 -175.97284 -0.00063
65 Torsion 4 2 1 5 -176.02894 -0.00041
66 Torsion 4 2 1 15 3.72134 -0.00060
67 Torsion 5 1 15 14 -1.57334 -0.00005
68 Torsion 5 1 15 16 179.47569 -0.00012
69 Torsion 5 9 10 11 177.99362 -0.00011
70 Torsion 5 9 10 14 -1.88263 -0.00011
71 Torsion 6 5 1 15 179.40002 0.00003
72 Torsion 6 5 9 10 -177.56011 0.00003
73 Torsion 6 5 9 19 1.03998 -0.00011
74 Torsion 7 6 5 9 148.94365 -0.00060
75 Torsion 8 6 5 9 -29.99439 -0.00056
76 Torsion 9 5 1 15 -1.84945 -0.00019
77 Torsion 9 10 11 12 -1.07390 -0.00008
78 Torsion 9 10 11 13 178.98759 -0.00001
79 Torsion 9 10 14 15 -1.42940 -0.00001
80 Torsion 9 10 14 20 179.70578 0.00008
81 Torsion 10 14 15 16 -177.77800 0.00012
82 Torsion 11 10 9 19 -0.59561 0.00005
83 Torsion 11 10 14 15 178.69404 -0.00001
84 Torsion 11 10 14 20 -0.17078 0.00008
85 Torsion 12 11 10 14 178.80187 -0.00009
86 Torsion 13 11 10 14 -1.13664 -0.00001
87 Torsion 14 10 9 19 179.52815 0.00005
88 Torsion 14 15 16 17 154.04581 0.00031
89 Torsion 14 15 16 18 -25.35827 -0.00069
90 Torsion 16 15 14 20 1.09680 0.00004
Restricting large step in mode 1 eval= 1.6D-03 step= 5.8D-01 new= 3.0D-01
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Sat Mar 12 20:06:12 2022 <<<
================ input data ========================
input psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H4C7N3O6-tnt-0-/pspw-pbe0-151724.movecs
number of processors used: 72
processor grid : 72 x 1
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE0 (White and Bird) parameterization
- HFX relaxed
- HFX restricted orbitals : 1 2 3 4 5 6 7 8 9 10
- HFX restricted orbitals : 11 12 13 14 15 16 17 18 19 20
- HFX restricted orbitals : 21 22 23 24 25 26 27 28 29 30
- HFX restricted orbitals : 31 32 33 34 35 36 37 38 39 40
- HFX restricted orbitals : 41 42
- HFX free-space coulomb solver
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
elements involved in the cluster:
1: 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: 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
3: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
total charge: -1.000
atomic composition:
C : 7 H : 4 N : 3 O : 6
number of electrons: spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
number of orbitals : spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -14.301 24.388 -1.151 >
a2=< 22.634 13.241 -0.669 >
a3=< 0.026 0.853 17.757 >
reciprocal: b1=< -0.112 0.191 -0.009 >
b2=< 0.207 0.121 -0.006 >
b3=< 0.001 0.017 0.353 >
lattice: a= 28.295 b= 26.231 c= 17.777
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 13194.4
density cutoff=100.000 fft=128x120x 84( 315057 waves 4375 per task)
wavefnc cutoff= 50.000 fft=128x120x 84( 111423 waves 1547 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 Sat Mar 12 20:06:22 2022 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1676271007E+03 -0.37997E-02 0.25754E+00
- 10 steepest descent iterations performed
20 -0.1676375071E+03 -0.96556E-04 0.41240E-03
30 -0.1676378840E+03 -0.85248E-05 0.41493E-04
40 -0.1676379265E+03 -0.19656E-05 0.41228E-05
50 -0.1676379341E+03 -0.33432E-06 0.79204E-06
60 -0.1676379349E+03 -0.99637E-07 0.26927E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Mar 12 20:36:12 2022 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1676379349E+03 ( -0.83819E+01/ion)
total orbital energy: -0.4064905411E+02 ( -0.96783E+00/electron)
hartree energy : 0.7086794466E+03 ( 0.16873E+02/electron)
exc-corr energy : -0.3266852428E+02 ( -0.77782E+00/electron)
HF exchange energy : -0.9689091513E+01 ( -0.23069E+00/electron)
ion-ion energy : 0.5622488443E+03 ( 0.28112E+02/ion)
kinetic (planewave) : 0.1176269540E+03 ( 0.28006E+01/electron)
V_local (planewave) : -0.1508361983E+04 ( -0.35913E+02/electron)
V_nl (planewave) : -0.5473580613E+01 ( -0.13032E+00/electron)
V_Coul (planewave) : 0.1417358893E+04 ( 0.33747E+02/electron)
V_xc. (planewave) : -0.4242115419E+02 ( -0.10100E+01/electron)
K.S. HFX energy : -0.1937818303E+02 ( -0.46139E+00/electron)
Virial Coefficient : -0.1180833307E+01
orbital energies:
-0.8768174E-01 ( -2.386eV)
-0.1799779E+00 ( -4.897eV)
-0.1829043E+00 ( -4.977eV)
-0.1834629E+00 ( -4.992eV)
-0.2015162E+00 ( -5.484eV)
-0.2025041E+00 ( -5.510eV)
-0.2045338E+00 ( -5.566eV)
-0.2071572E+00 ( -5.637eV)
-0.2120795E+00 ( -5.771eV)
-0.2151834E+00 ( -5.855eV)
-0.2176159E+00 ( -5.922eV)
-0.2229705E+00 ( -6.067eV)
-0.2798404E+00 ( -7.615eV)
-0.3009563E+00 ( -8.190eV)
-0.3102054E+00 ( -8.441eV)
-0.3158557E+00 ( -8.595eV)
-0.3804870E+00 ( -10.354eV)
-0.3866648E+00 ( -10.522eV)
-0.4078958E+00 ( -11.099eV)
-0.4127548E+00 ( -11.232eV)
-0.4268881E+00 ( -11.616eV)
-0.4275371E+00 ( -11.634eV)
-0.4336838E+00 ( -11.801eV)
-0.4355004E+00 ( -11.851eV)
-0.4427215E+00 ( -12.047eV)
-0.4528554E+00 ( -12.323eV)
-0.4653525E+00 ( -12.663eV)
-0.4950331E+00 ( -13.471eV)
-0.4962616E+00 ( -13.504eV)
-0.5428680E+00 ( -14.772eV)
-0.6159780E+00 ( -16.762eV)
-0.6368395E+00 ( -17.329eV)
-0.6654862E+00 ( -18.109eV)
-0.7476431E+00 ( -20.345eV)
-0.7499213E+00 ( -20.407eV)
-0.8225467E+00 ( -22.383eV)
-0.9602832E+00 ( -26.131eV)
-0.9695057E+00 ( -26.382eV)
-0.9732446E+00 ( -26.484eV)
-0.1143058E+01 ( -31.104eV)
-0.1152840E+01 ( -31.371eV)
-0.1156232E+01 ( -31.463eV)
Total PSPW energy : -0.1676379349E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( 0.0006, -0.0076, 0.0006 )
spin down ( 0.0006, -0.0076, 0.0006 )
total ( 0.0006, -0.0076, 0.0006 )
ionic ( -0.0009, -0.0035, 0.0004 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.1308, 0.3434, -0.0153 ) au
|mu| = 0.3678 au, 0.9349 Debye
output psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H4C7N3O6-tnt-0-/pspw-pbe0-151724.movecs
== Timing ==
cputime in seconds
prologue : 0.937143E+01
main loop : 0.179065E+04
epilogue : 0.158626E+01
total : 0.180161E+04
cputime/step: 0.133631E+02 ( 134 evalulations, 55 linesearches)
Time spent doing total step percent
total time : 0.180161E+04 0.134448E+02 100.0 %
i/o time : 0.230921E+01 0.172329E-01 0.1 %
FFTs : 0.170759E+04 0.127432E+02 94.8 %
dot products : 0.569683E+00 0.425136E-02 0.0 %
geodesic : 0.628787E+00 0.469244E-02 0.0 %
ffm_dgemm : 0.126705E+00 0.945559E-03 0.0 %
fmf_dgemm : 0.449635E+00 0.335549E-02 0.0 %
mmm_dgemm : 0.130892E-01 0.976803E-04 0.0 %
m_diagonalize : 0.137973E-01 0.102965E-03 0.0 %
exchange correlation : 0.954428E+00 0.712260E-02 0.1 %
local pseudopotentials : 0.414976E-02 0.309683E-04 0.0 %
non-local pseudopotentials : 0.561179E+00 0.418791E-02 0.0 %
structure factors : 0.308683E-01 0.230360E-03 0.0 %
phase factors : 0.723340E-04 0.539806E-06 0.0 %
masking and packing : 0.104374E+01 0.778909E-02 0.1 %
queue fft : 0.648784E+01 0.484167E-01 0.4 %
queue fft (serial) : 0.241473E+01 0.180204E-01 0.1 %
queue fft (message passing): 0.391423E+01 0.292107E-01 0.2 %
HFX potential : 0.177825E+04 0.132705E+02 98.7 %
non-local psp FFM : 0.326392E+00 0.243576E-02 0.0 %
non-local psp FMF : 0.195680E+00 0.146030E-02 0.0 %
non-local psp FFM A : 0.291543E-01 0.217570E-03 0.0 %
non-local psp FFM B : 0.216543E+00 0.161599E-02 0.0 %
== HFX Counters ==
HFX Evalulations = 134
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Mar 12 20:36:14 2022 <<<
Line search:
step= 1.00 grad=-1.8D-03 hess= 1.1D-03 energy= -167.637935 mode=downhill
new step= 0.87 predicted energy= -167.637954
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
--------
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 -0.70621554 1.18706344 -0.05536777
2 C 6.0000 -1.37845150 2.34761790 -0.10728837
3 H 1.0000 -0.85963863 3.25822790 -0.25717852
4 H 1.0000 -2.43075465 2.36778626 -0.00377722
5 C 6.0000 0.75216987 1.08815924 -0.04783638
6 N 7.0000 1.59096700 2.25584132 -0.11629004
7 O 8.0000 1.17889116 3.24694667 -0.69240889
8 O 8.0000 2.70005057 2.20645965 0.39370897
9 C 6.0000 1.43238802 -0.07552484 0.03952734
10 C 6.0000 0.76057506 -1.28460121 0.06349686
11 N 7.0000 1.47972295 -2.49519896 0.11518249
12 O 8.0000 2.70542974 -2.45155389 0.12301774
13 O 8.0000 0.85469506 -3.54944788 0.15156053
14 C 6.0000 -0.62011063 -1.29402418 0.03366862
15 C 6.0000 -1.32400347 -0.13791589 0.00599258
16 N 7.0000 -2.74829208 -0.31528155 0.02524507
17 O 8.0000 -3.45416088 0.59515221 0.42603621
18 O 8.0000 -3.20968580 -1.38353516 -0.35007441
19 H 1.0000 2.49308105 -0.05775674 0.06568073
20 H 1.0000 -1.14314079 -2.21693431 0.05237055
Atomic Mass
-----------
C 12.000000
H 1.007825
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1092.4359712060
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0306170201 -0.4428223767 0.0641310671
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Sat Mar 12 20:36:14 2022 <<<
================ input data ========================
input psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H4C7N3O6-tnt-0-/pspw-pbe0-151724.movecs
number of processors used: 72
processor grid : 72 x 1
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE0 (White and Bird) parameterization
- HFX relaxed
- HFX restricted orbitals : 1 2 3 4 5 6 7 8 9 10
- HFX restricted orbitals : 11 12 13 14 15 16 17 18 19 20
- HFX restricted orbitals : 21 22 23 24 25 26 27 28 29 30
- HFX restricted orbitals : 31 32 33 34 35 36 37 38 39 40
- HFX restricted orbitals : 41 42
- HFX free-space coulomb solver
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
elements involved in the cluster:
1: 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: 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
3: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
total charge: -1.000
atomic composition:
C : 7 H : 4 N : 3 O : 6
number of electrons: spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
number of orbitals : spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -14.301 24.388 -1.151 >
a2=< 22.634 13.241 -0.669 >
a3=< 0.026 0.853 17.757 >
reciprocal: b1=< -0.112 0.191 -0.009 >
b2=< 0.207 0.121 -0.006 >
b3=< 0.001 0.017 0.353 >
lattice: a= 28.295 b= 26.231 c= 17.777
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 13194.4
density cutoff=100.000 fft=128x120x 84( 315057 waves 4375 per task)
wavefnc cutoff= 50.000 fft=128x120x 84( 111423 waves 1547 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 Sat Mar 12 20:36:24 2022 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1676377590E+03 -0.68749E-04 0.47310E-02
20 -0.1676379419E+03 -0.36054E-05 0.65196E-05
30 -0.1676379532E+03 -0.27267E-06 0.98989E-06
40 -0.1676379539E+03 -0.94444E-07 0.26554E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Mar 12 20:54:01 2022 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1676379539E+03 ( -0.83819E+01/ion)
total orbital energy: -0.4065443792E+02 ( -0.96796E+00/electron)
hartree energy : 0.7087883813E+03 ( 0.16876E+02/electron)
exc-corr energy : -0.3267108606E+02 ( -0.77788E+00/electron)
HF exchange energy : -0.9690034957E+01 ( -0.23072E+00/electron)
ion-ion energy : 0.5623614069E+03 ( 0.28118E+02/ion)
kinetic (planewave) : 0.1176417151E+03 ( 0.28010E+01/electron)
V_local (planewave) : -0.1508592265E+04 ( -0.35919E+02/electron)
V_nl (planewave) : -0.5476071399E+01 ( -0.13038E+00/electron)
V_Coul (planewave) : 0.1417576763E+04 ( 0.33752E+02/electron)
V_xc. (planewave) : -0.4242450951E+02 ( -0.10101E+01/electron)
K.S. HFX energy : -0.1938006991E+02 ( -0.46143E+00/electron)
Virial Coefficient : -0.1180840342E+01
orbital energies:
-0.8753819E-01 ( -2.382eV)
-0.1797849E+00 ( -4.892eV)
-0.1829561E+00 ( -4.979eV)
-0.1833604E+00 ( -4.990eV)
-0.2017569E+00 ( -5.490eV)
-0.2026658E+00 ( -5.515eV)
-0.2045341E+00 ( -5.566eV)
-0.2070533E+00 ( -5.634eV)
-0.2121512E+00 ( -5.773eV)
-0.2152953E+00 ( -5.859eV)
-0.2176134E+00 ( -5.922eV)
-0.2230554E+00 ( -6.070eV)
-0.2798585E+00 ( -7.615eV)
-0.3011130E+00 ( -8.194eV)
-0.3103591E+00 ( -8.445eV)
-0.3159963E+00 ( -8.599eV)
-0.3804822E+00 ( -10.354eV)
-0.3867511E+00 ( -10.524eV)
-0.4078385E+00 ( -11.098eV)
-0.4127357E+00 ( -11.231eV)
-0.4269202E+00 ( -11.617eV)
-0.4275339E+00 ( -11.634eV)
-0.4336631E+00 ( -11.801eV)
-0.4354301E+00 ( -11.849eV)
-0.4429281E+00 ( -12.053eV)
-0.4531981E+00 ( -12.332eV)
-0.4653136E+00 ( -12.662eV)
-0.4951302E+00 ( -13.473eV)
-0.4961355E+00 ( -13.501eV)
-0.5429333E+00 ( -14.774eV)
-0.6159503E+00 ( -16.761eV)
-0.6368025E+00 ( -17.328eV)
-0.6657888E+00 ( -18.117eV)
-0.7476973E+00 ( -20.346eV)
-0.7500229E+00 ( -20.409eV)
-0.8226780E+00 ( -22.386eV)
-0.9602475E+00 ( -26.130eV)
-0.9696954E+00 ( -26.387eV)
-0.9734745E+00 ( -26.490eV)
-0.1143016E+01 ( -31.103eV)
-0.1153075E+01 ( -31.377eV)
-0.1156685E+01 ( -31.475eV)
Total PSPW energy : -0.1676379539E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( 0.0013, -0.0068, 0.0006 )
spin down ( 0.0013, -0.0068, 0.0006 )
total ( 0.0013, -0.0068, 0.0006 )
ionic ( -0.0003, -0.0026, 0.0004 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.1341, 0.3472, -0.0148 ) au
|mu| = 0.3725 au, 0.9467 Debye
Translation force removed: ( -0.00001 0.00008 -0.00000)
============= Ion Gradients =================
Ion Forces:
1 C ( -0.001877 0.002789 -0.000161 )
2 C ( 0.001133 -0.002268 0.000068 )
3 H ( -0.000144 -0.000144 0.000609 )
4 H ( -0.000358 -0.000520 -0.000408 )
5 C ( 0.001159 0.000919 0.000019 )
6 N ( 0.000347 0.000285 0.000093 )
7 O ( 0.000306 -0.000468 0.000522 )
8 O ( -0.000347 -0.001343 -0.000567 )
9 C ( -0.000597 0.000978 -0.000972 )
10 C ( 0.001421 -0.002358 0.000057 )
11 N ( 0.000373 -0.000747 0.000320 )
12 O ( -0.000965 0.001450 -0.000094 )
13 O ( -0.000545 0.001089 -0.000128 )
14 C ( -0.000626 0.001109 0.000644 )
15 C ( -0.000221 -0.000168 0.000276 )
16 N ( -0.001093 0.000535 -0.000209 )
17 O ( 0.000725 -0.000709 -0.000608 )
18 O ( 0.000825 -0.000561 0.000709 )
19 H ( 0.000815 -0.000484 0.000439 )
20 H ( -0.000035 -0.001029 -0.000330 )
C.O.M. ( -0.000000 -0.000000 0.000000 )
===============================================
|F| = 0.692995E-02
|F|/nion = 0.346497E-03
max|Fatom|= 0.336571E-02 ( 0.173eV/Angstrom)
output psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H4C7N3O6-tnt-0-/pspw-pbe0-151724.movecs
== Timing ==
cputime in seconds
prologue : 0.951948E+01
main loop : 0.105687E+04
epilogue : 0.155583E+01
total : 0.106794E+04
cputime/step: 0.133781E+02 ( 79 evalulations, 35 linesearches)
Time spent doing total step percent
total time : 0.106794E+04 0.135183E+02 100.0 %
i/o time : 0.243095E+01 0.307715E-01 0.2 %
FFTs : 0.100561E+04 0.127292E+02 94.2 %
dot products : 0.342367E+00 0.433376E-02 0.0 %
geodesic : 0.406470E+00 0.514519E-02 0.0 %
ffm_dgemm : 0.726194E-01 0.919233E-03 0.0 %
fmf_dgemm : 0.291265E+00 0.368689E-02 0.0 %
mmm_dgemm : 0.807506E-02 0.102216E-03 0.0 %
m_diagonalize : 0.880736E-02 0.111486E-03 0.0 %
exchange correlation : 0.554159E+00 0.701467E-02 0.1 %
local pseudopotentials : 0.170537E-01 0.215870E-03 0.0 %
non-local pseudopotentials : 0.339898E+00 0.430251E-02 0.0 %
structure factors : 0.183715E-01 0.232550E-03 0.0 %
phase factors : 0.757850E-04 0.959304E-06 0.0 %
masking and packing : 0.645651E+00 0.817279E-02 0.1 %
queue fft : 0.388165E+01 0.491348E-01 0.4 %
queue fft (serial) : 0.144238E+01 0.182580E-01 0.1 %
queue fft (message passing): 0.234247E+01 0.296515E-01 0.2 %
HFX potential : 0.104939E+04 0.132834E+02 98.3 %
non-local psp FFM : 0.182637E+00 0.231186E-02 0.0 %
non-local psp FMF : 0.115939E+00 0.146758E-02 0.0 %
non-local psp FFM A : 0.167781E-01 0.212381E-03 0.0 %
non-local psp FFM B : 0.126520E+00 0.160152E-02 0.0 %
== HFX Counters ==
HFX Evalulations = 79
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Mar 12 20:54:02 2022 <<<
no constraints, skipping 0.000000000000000E+000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 9 -167.63795395 -7.9D-04 0.00262 0.00063 0.03726 0.10758 31133.0
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.34219 0.00262
2 Stretch 1 5 1.46175 -0.00170
3 Stretch 1 15 1.46321 -0.00064
4 Stretch 2 3 1.05870 0.00019
5 Stretch 2 4 1.05757 -0.00030
6 Stretch 5 6 1.43936 0.00089
7 Stretch 5 9 1.35074 0.00039
8 Stretch 6 7 1.21820 0.00067
9 Stretch 6 8 1.22172 0.00050
10 Stretch 9 10 1.38339 -0.00002
11 Stretch 9 19 1.06116 -0.00080
12 Stretch 10 11 1.40904 0.00235
13 Stretch 10 14 1.38104 -0.00006
14 Stretch 11 12 1.22651 0.00095
15 Stretch 11 13 1.22614 0.00070
16 Stretch 14 15 1.35382 0.00034
17 Stretch 14 20 1.06098 -0.00084
18 Stretch 15 16 1.43542 0.00035
19 Stretch 16 17 1.21974 0.00106
20 Stretch 16 18 1.22267 0.00013
21 Bend 1 2 3 120.24896 -0.00021
22 Bend 1 2 4 120.73419 0.00030
23 Bend 1 5 6 121.75443 -0.00175
24 Bend 1 5 9 124.12875 0.00041
25 Bend 1 15 14 123.68460 -0.00014
26 Bend 1 15 16 122.09953 -0.00065
27 Bend 2 1 5 123.94510 -0.00105
28 Bend 2 1 15 124.96940 0.00046
29 Bend 3 2 4 119.01636 -0.00009
30 Bend 5 1 15 111.08512 0.00060
31 Bend 5 6 7 119.03770 -0.00060
32 Bend 5 6 8 118.44967 0.00098
33 Bend 5 9 10 120.63220 -0.00035
34 Bend 5 9 19 119.37580 -0.00007
35 Bend 6 5 9 114.11148 0.00134
36 Bend 7 6 8 122.50574 -0.00037
37 Bend 9 10 11 120.24414 0.00035
38 Bend 9 10 14 119.41238 -0.00029
39 Bend 10 9 19 119.97479 0.00041
40 Bend 10 11 12 118.66641 0.00081
41 Bend 10 11 13 118.66184 0.00028
42 Bend 10 14 15 120.95829 -0.00025
43 Bend 10 14 20 119.89407 0.00033
44 Bend 11 10 14 120.34336 -0.00007
45 Bend 12 11 13 122.67173 -0.00108
46 Bend 14 15 16 114.21161 0.00079
47 Bend 15 14 20 119.13597 -0.00008
48 Bend 15 16 17 119.10377 -0.00018
49 Bend 15 16 18 118.57325 0.00055
50 Bend 17 16 18 122.31884 -0.00037
51 Torsion 1 5 6 7 -28.96771 -0.00007
52 Torsion 1 5 6 8 151.96267 -0.00042
53 Torsion 1 5 9 10 3.20307 0.00016
54 Torsion 1 5 9 19 -178.30643 -0.00005
55 Torsion 1 15 14 10 2.84836 0.00013
56 Torsion 1 15 14 20 -178.39574 -0.00002
57 Torsion 1 15 16 17 -23.98662 -0.00017
58 Torsion 1 15 16 18 156.73639 -0.00047
59 Torsion 2 1 5 6 -0.91550 -0.00006
60 Torsion 2 1 5 9 178.19306 -0.00003
61 Torsion 2 1 15 14 178.78081 -0.00011
62 Torsion 2 1 15 16 -0.42460 -0.00011
63 Torsion 3 2 1 5 6.99433 0.00024
64 Torsion 3 2 1 15 -173.25178 0.00028
65 Torsion 4 2 1 5 -173.26433 0.00021
66 Torsion 4 2 1 15 6.48956 0.00024
67 Torsion 5 1 15 14 -1.43801 -0.00008
68 Torsion 5 1 15 16 179.35658 -0.00008
69 Torsion 5 9 10 11 178.13251 -0.00009
70 Torsion 5 9 10 14 -1.74116 -0.00008
71 Torsion 6 5 1 15 179.30065 -0.00009
72 Torsion 6 5 9 10 -177.62739 0.00016
73 Torsion 6 5 9 19 0.86312 -0.00005
74 Torsion 7 6 5 9 151.84073 -0.00010
75 Torsion 8 6 5 9 -27.22888 -0.00045
76 Torsion 9 5 1 15 -1.59079 -0.00006
77 Torsion 9 10 11 12 -0.80868 0.00003
78 Torsion 9 10 11 13 179.13472 -0.00004
79 Torsion 9 10 14 15 -1.21432 -0.00003
80 Torsion 9 10 14 20 -179.96087 0.00013
81 Torsion 10 14 15 16 -177.88968 0.00011
82 Torsion 11 10 9 19 -0.34898 0.00012
83 Torsion 11 10 14 15 178.91214 -0.00001
84 Torsion 11 10 14 20 0.16559 0.00014
85 Torsion 12 11 10 14 179.06380 0.00001
86 Torsion 13 11 10 14 -0.99280 -0.00005
87 Torsion 14 10 9 19 179.77736 0.00013
88 Torsion 14 15 16 17 156.73832 -0.00016
89 Torsion 14 15 16 18 -22.53866 -0.00046
90 Torsion 16 15 14 20 0.86622 -0.00004
Restricting large step in mode 1 eval= 1.4D-03 step= 6.7D-01 new= 3.0D-01
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Sat Mar 12 20:54:02 2022 <<<
================ input data ========================
input psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H4C7N3O6-tnt-0-/pspw-pbe0-151724.movecs
number of processors used: 72
processor grid : 72 x 1
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE0 (White and Bird) parameterization
- HFX relaxed
- HFX restricted orbitals : 1 2 3 4 5 6 7 8 9 10
- HFX restricted orbitals : 11 12 13 14 15 16 17 18 19 20
- HFX restricted orbitals : 21 22 23 24 25 26 27 28 29 30
- HFX restricted orbitals : 31 32 33 34 35 36 37 38 39 40
- HFX restricted orbitals : 41 42
- HFX free-space coulomb solver
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
elements involved in the cluster:
1: 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: 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
3: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
total charge: -1.000
atomic composition:
C : 7 H : 4 N : 3 O : 6
number of electrons: spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
number of orbitals : spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -14.301 24.388 -1.151 >
a2=< 22.634 13.241 -0.669 >
a3=< 0.026 0.853 17.757 >
reciprocal: b1=< -0.112 0.191 -0.009 >
b2=< 0.207 0.121 -0.006 >
b3=< 0.001 0.017 0.353 >
lattice: a= 28.295 b= 26.231 c= 17.777
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 13194.4
density cutoff=100.000 fft=128x120x 84( 315057 waves 4375 per task)
wavefnc cutoff= 50.000 fft=128x120x 84( 111423 waves 1547 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 Sat Mar 12 20:54:12 2022 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1676285348E+03 -0.33391E-02 0.23238E+00
- 10 steepest descent iterations performed
20 -0.1676377868E+03 -0.84534E-04 0.37734E-03
30 -0.1676381242E+03 -0.75739E-05 0.38924E-04
40 -0.1676381612E+03 -0.15940E-05 0.37531E-05
50 -0.1676381673E+03 -0.26081E-06 0.73464E-06
60 -0.1676381679E+03 -0.90734E-07 0.20093E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Mar 12 21:23:40 2022 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1676381679E+03 ( -0.83819E+01/ion)
total orbital energy: -0.4062908841E+02 ( -0.96736E+00/electron)
hartree energy : 0.7089597455E+03 ( 0.16880E+02/electron)
exc-corr energy : -0.3267358750E+02 ( -0.77794E+00/electron)
HF exchange energy : -0.9690941053E+01 ( -0.23074E+00/electron)
ion-ion energy : 0.5625054379E+03 ( 0.28125E+02/ion)
kinetic (planewave) : 0.1176530220E+03 ( 0.28013E+01/electron)
V_local (planewave) : -0.1508913369E+04 ( -0.35927E+02/electron)
V_nl (planewave) : -0.5478476027E+01 ( -0.13044E+00/electron)
V_Coul (planewave) : 0.1417919491E+04 ( 0.33760E+02/electron)
V_xc. (planewave) : -0.4242787457E+02 ( -0.10102E+01/electron)
K.S. HFX energy : -0.1938188211E+02 ( -0.46147E+00/electron)
Virial Coefficient : -0.1180592100E+01
orbital energies:
-0.8828849E-01 ( -2.402eV)
-0.1803183E+00 ( -4.907eV)
-0.1819743E+00 ( -4.952eV)
-0.1845463E+00 ( -5.022eV)
-0.2010546E+00 ( -5.471eV)
-0.2020073E+00 ( -5.497eV)
-0.2039287E+00 ( -5.549eV)
-0.2076589E+00 ( -5.651eV)
-0.2113745E+00 ( -5.752eV)
-0.2148027E+00 ( -5.845eV)
-0.2173118E+00 ( -5.913eV)
-0.2221827E+00 ( -6.046eV)
-0.2790424E+00 ( -7.593eV)
-0.2996785E+00 ( -8.155eV)
-0.3099625E+00 ( -8.435eV)
-0.3147145E+00 ( -8.564eV)
-0.3810563E+00 ( -10.369eV)
-0.3860835E+00 ( -10.506eV)
-0.4086895E+00 ( -11.121eV)
-0.4119270E+00 ( -11.209eV)
-0.4265662E+00 ( -11.608eV)
-0.4273275E+00 ( -11.628eV)
-0.4337700E+00 ( -11.804eV)
-0.4365037E+00 ( -11.878eV)
-0.4419275E+00 ( -12.026eV)
-0.4513924E+00 ( -12.283eV)
-0.4657371E+00 ( -12.673eV)
-0.4941228E+00 ( -13.446eV)
-0.4958670E+00 ( -13.493eV)
-0.5424257E+00 ( -14.760eV)
-0.6149688E+00 ( -16.734eV)
-0.6364560E+00 ( -17.319eV)
-0.6661153E+00 ( -18.126eV)
-0.7475162E+00 ( -20.341eV)
-0.7495835E+00 ( -20.397eV)
-0.8218998E+00 ( -22.365eV)
-0.9623120E+00 ( -26.186eV)
-0.9689690E+00 ( -26.367eV)
-0.9724096E+00 ( -26.461eV)
-0.1144466E+01 ( -31.143eV)
-0.1152217E+01 ( -31.354eV)
-0.1155389E+01 ( -31.440eV)
Total PSPW energy : -0.1676381679E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( 0.0055, -0.0094, 0.0007 )
spin down ( 0.0055, -0.0094, 0.0007 )
total ( 0.0055, -0.0094, 0.0007 )
ionic ( 0.0039, -0.0055, 0.0005 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.1332, 0.3279, -0.0126 ) au
|mu| = 0.3542 au, 0.9002 Debye
output psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H4C7N3O6-tnt-0-/pspw-pbe0-151724.movecs
== Timing ==
cputime in seconds
prologue : 0.937870E+01
main loop : 0.176836E+04
epilogue : 0.155968E+01
total : 0.177929E+04
cputime/step: 0.133966E+02 ( 132 evalulations, 54 linesearches)
Time spent doing total step percent
total time : 0.177930E+04 0.134795E+02 100.0 %
i/o time : 0.230192E+01 0.174388E-01 0.1 %
FFTs : 0.168308E+04 0.127506E+02 94.6 %
dot products : 0.546087E+00 0.413702E-02 0.0 %
geodesic : 0.620298E+00 0.469923E-02 0.0 %
ffm_dgemm : 0.123768E+00 0.937633E-03 0.0 %
fmf_dgemm : 0.448175E+00 0.339526E-02 0.0 %
mmm_dgemm : 0.131123E-01 0.993357E-04 0.0 %
m_diagonalize : 0.139842E-01 0.105941E-03 0.0 %
exchange correlation : 0.930972E+00 0.705282E-02 0.1 %
local pseudopotentials : 0.405309E-02 0.307052E-04 0.0 %
non-local pseudopotentials : 0.545471E+00 0.413235E-02 0.0 %
structure factors : 0.303645E-01 0.230034E-03 0.0 %
phase factors : 0.808710E-04 0.612659E-06 0.0 %
masking and packing : 0.104563E+01 0.792145E-02 0.1 %
queue fft : 0.643533E+01 0.487525E-01 0.4 %
queue fft (serial) : 0.239975E+01 0.181799E-01 0.1 %
queue fft (message passing): 0.387609E+01 0.293643E-01 0.2 %
HFX potential : 0.175612E+04 0.133039E+02 98.7 %
non-local psp FFM : 0.314509E+00 0.238264E-02 0.0 %
non-local psp FMF : 0.192342E+00 0.145714E-02 0.0 %
non-local psp FFM A : 0.281415E-01 0.213193E-03 0.0 %
non-local psp FFM B : 0.211886E+00 0.160520E-02 0.0 %
== HFX Counters ==
HFX Evalulations = 132
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Mar 12 21:23:42 2022 <<<
Line search:
step= 1.00 grad=-5.0D-04 hess= 2.9D-04 energy= -167.638168 mode=downhill
new step= 0.87 predicted energy= -167.638173
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
--------
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 -0.71065620 1.19481844 -0.05637113
2 C 6.0000 -1.38594898 2.35202411 -0.10762725
3 H 1.0000 -0.86971773 3.26566139 -0.24456600
4 H 1.0000 -2.43945600 2.36527718 -0.01637916
5 C 6.0000 0.75161515 1.09476761 -0.04710007
6 N 7.0000 1.60521118 2.24980072 -0.11334488
7 O 8.0000 1.19407290 3.26484784 -0.64755988
8 O 8.0000 2.73144222 2.16178880 0.35318710
9 C 6.0000 1.42861733 -0.07179269 0.03952989
10 C 6.0000 0.75732214 -1.28024161 0.06313891
11 N 7.0000 1.47761183 -2.48819989 0.11481941
12 O 8.0000 2.70211217 -2.43613891 0.12341727
13 O 8.0000 0.85299832 -3.54174846 0.14954231
14 C 6.0000 -0.62264088 -1.28916757 0.03296532
15 C 6.0000 -1.32879562 -0.13357157 0.00399943
16 N 7.0000 -2.75034250 -0.32404775 0.02323454
17 O 8.0000 -3.47088115 0.59454671 0.37615869
18 O 8.0000 -3.19425858 -1.41699568 -0.30011562
19 H 1.0000 2.49022137 -0.05656091 0.06604491
20 H 1.0000 -1.14501046 -2.21358775 0.05229228
Atomic Mass
-----------
C 12.000000
H 1.007825
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1092.6359876709
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.4239892199 -0.6895910575 0.0729530997
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Sat Mar 12 21:23:42 2022 <<<
================ input data ========================
input psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H4C7N3O6-tnt-0-/pspw-pbe0-151724.movecs
number of processors used: 72
processor grid : 72 x 1
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE0 (White and Bird) parameterization
- HFX relaxed
- HFX restricted orbitals : 1 2 3 4 5 6 7 8 9 10
- HFX restricted orbitals : 11 12 13 14 15 16 17 18 19 20
- HFX restricted orbitals : 21 22 23 24 25 26 27 28 29 30
- HFX restricted orbitals : 31 32 33 34 35 36 37 38 39 40
- HFX restricted orbitals : 41 42
- HFX free-space coulomb solver
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
elements involved in the cluster:
1: 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: 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
3: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
total charge: -1.000
atomic composition:
C : 7 H : 4 N : 3 O : 6
number of electrons: spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
number of orbitals : spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -14.301 24.388 -1.151 >
a2=< 22.634 13.241 -0.669 >
a3=< 0.026 0.853 17.757 >
reciprocal: b1=< -0.112 0.191 -0.009 >
b2=< 0.207 0.121 -0.006 >
b3=< 0.001 0.017 0.353 >
lattice: a= 28.295 b= 26.231 c= 17.777
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 13194.4
density cutoff=100.000 fft=128x120x 84( 315057 waves 4375 per task)
wavefnc cutoff= 50.000 fft=128x120x 84( 111423 waves 1547 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 Sat Mar 12 21:23:51 2022 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1676380153E+03 -0.55321E-04 0.38947E-02
20 -0.1676381644E+03 -0.28833E-05 0.56456E-05
30 -0.1676381737E+03 -0.22660E-06 0.83775E-06
40 -0.1676381743E+03 -0.95691E-07 0.16567E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Mar 12 21:41:01 2022 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1676381743E+03 ( -0.83819E+01/ion)
total orbital energy: -0.4063202788E+02 ( -0.96743E+00/electron)
hartree energy : 0.7089376440E+03 ( 0.16879E+02/electron)
exc-corr energy : -0.3267328124E+02 ( -0.77794E+00/electron)
HF exchange energy : -0.9690820928E+01 ( -0.23073E+00/electron)
ion-ion energy : 0.5624864971E+03 ( 0.28124E+02/ion)
kinetic (planewave) : 0.1176516542E+03 ( 0.28012E+01/electron)
V_local (planewave) : -0.1508871629E+04 ( -0.35926E+02/electron)
V_nl (planewave) : -0.5478237918E+01 ( -0.13043E+00/electron)
V_Coul (planewave) : 0.1417875288E+04 ( 0.33759E+02/electron)
V_xc. (planewave) : -0.4242746089E+02 ( -0.10102E+01/electron)
K.S. HFX energy : -0.1938164186E+02 ( -0.46147E+00/electron)
Virial Coefficient : -0.1180621226E+01
orbital energies:
-0.8819953E-01 ( -2.400eV)
-0.1802269E+00 ( -4.904eV)
-0.1820675E+00 ( -4.954eV)
-0.1844442E+00 ( -5.019eV)
-0.2011712E+00 ( -5.474eV)
-0.2020937E+00 ( -5.499eV)
-0.2039801E+00 ( -5.551eV)
-0.2076141E+00 ( -5.650eV)
-0.2114764E+00 ( -5.755eV)
-0.2148440E+00 ( -5.846eV)
-0.2173225E+00 ( -5.914eV)
-0.2222699E+00 ( -6.048eV)
-0.2791441E+00 ( -7.596eV)
-0.2998636E+00 ( -8.160eV)
-0.3100167E+00 ( -8.436eV)
-0.3148756E+00 ( -8.568eV)
-0.3809916E+00 ( -10.367eV)
-0.3861689E+00 ( -10.508eV)
-0.4086035E+00 ( -11.119eV)
-0.4120097E+00 ( -11.211eV)
-0.4266049E+00 ( -11.609eV)
-0.4273145E+00 ( -11.628eV)
-0.4337496E+00 ( -11.803eV)
-0.4364093E+00 ( -11.875eV)
-0.4420334E+00 ( -12.028eV)
-0.4515996E+00 ( -12.289eV)
-0.4657014E+00 ( -12.672eV)
-0.4942391E+00 ( -13.449eV)
-0.4958805E+00 ( -13.494eV)
-0.5424968E+00 ( -14.762eV)
-0.6150857E+00 ( -16.737eV)
-0.6365060E+00 ( -17.320eV)
-0.6660711E+00 ( -18.125eV)
-0.7475560E+00 ( -20.342eV)
-0.7496223E+00 ( -20.398eV)
-0.8220026E+00 ( -22.368eV)
-0.9621028E+00 ( -26.180eV)
-0.9690323E+00 ( -26.369eV)
-0.9724895E+00 ( -26.463eV)
-0.1144336E+01 ( -31.139eV)
-0.1152299E+01 ( -31.356eV)
-0.1155498E+01 ( -31.443eV)
Total PSPW energy : -0.1676381743E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( 0.0050, -0.0091, 0.0007 )
spin down ( 0.0050, -0.0091, 0.0007 )
total ( 0.0050, -0.0091, 0.0007 )
ionic ( 0.0034, -0.0052, 0.0005 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.1331, 0.3289, -0.0128 ) au
|mu| = 0.3551 au, 0.9025 Debye
Translation force removed: ( -0.00003 0.00006 -0.00003)
============= Ion Gradients =================
Ion Forces:
1 C ( -0.000393 0.000599 -0.000100 )
2 C ( 0.001109 -0.001430 -0.000010 )
3 H ( 0.000366 0.000178 0.000459 )
4 H ( -0.000248 -0.000354 -0.000313 )
5 C ( 0.000022 -0.000290 0.000395 )
6 N ( 0.000175 0.000029 -0.000078 )
7 O ( -0.000121 -0.000283 0.000723 )
8 O ( -0.000229 0.001121 -0.000455 )
9 C ( -0.000570 0.000183 -0.001136 )
10 C ( 0.000191 -0.000152 0.000009 )
11 N ( -0.000129 0.000572 0.000151 )
12 O ( -0.000038 -0.000765 0.000058 )
13 O ( 0.000353 0.000043 -0.000092 )
14 C ( -0.000157 0.000538 0.000951 )
15 C ( 0.001079 -0.000125 0.000025 )
16 N ( -0.000512 0.000106 0.000170 )
17 O ( 0.000455 -0.000387 -0.000748 )
18 O ( -0.001010 0.000235 0.000173 )
19 H ( -0.000177 -0.000348 0.000302 )
20 H ( 0.000357 -0.000090 -0.000235 )
C.O.M. ( -0.000000 0.000000 -0.000000 )
===============================================
|F| = 0.385107E-02
|F|/nion = 0.192554E-03
max|Fatom|= 0.180993E-02 ( 0.093eV/Angstrom)
output psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H4C7N3O6-tnt-0-/pspw-pbe0-151724.movecs
== Timing ==
cputime in seconds
prologue : 0.941902E+01
main loop : 0.102964E+04
epilogue : 0.153754E+01
total : 0.104060E+04
cputime/step: 0.133720E+02 ( 77 evalulations, 34 linesearches)
Time spent doing total step percent
total time : 0.104060E+04 0.135143E+02 100.0 %
i/o time : 0.231693E+01 0.300900E-01 0.2 %
FFTs : 0.981221E+03 0.127431E+02 94.3 %
dot products : 0.341706E+00 0.443774E-02 0.0 %
geodesic : 0.391712E+00 0.508717E-02 0.0 %
ffm_dgemm : 0.708612E-01 0.920276E-03 0.0 %
fmf_dgemm : 0.279785E+00 0.363357E-02 0.0 %
mmm_dgemm : 0.776433E-02 0.100835E-03 0.0 %
m_diagonalize : 0.877665E-02 0.113982E-03 0.0 %
exchange correlation : 0.538579E+00 0.699453E-02 0.1 %
local pseudopotentials : 0.170816E-01 0.221839E-03 0.0 %
non-local pseudopotentials : 0.334671E+00 0.434638E-02 0.0 %
structure factors : 0.181947E-01 0.236295E-03 0.0 %
phase factors : 0.857820E-04 0.111405E-05 0.0 %
masking and packing : 0.610104E+00 0.792343E-02 0.1 %
queue fft : 0.375080E+01 0.487117E-01 0.4 %
queue fft (serial) : 0.140079E+01 0.181920E-01 0.1 %
queue fft (message passing): 0.225638E+01 0.293036E-01 0.2 %
HFX potential : 0.102239E+04 0.132778E+02 98.2 %
non-local psp FFM : 0.180284E+00 0.234134E-02 0.0 %
non-local psp FMF : 0.112122E+00 0.145612E-02 0.0 %
non-local psp FFM A : 0.164212E-01 0.213262E-03 0.0 %
non-local psp FFM B : 0.123095E+00 0.159864E-02 0.0 %
== HFX Counters ==
HFX Evalulations = 77
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Mar 12 21:41:02 2022 <<<
no constraints, skipping 0.000000000000000E+000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 10 -167.63817425 -2.2D-04 0.00189 0.00045 0.03029 0.09571 33953.3
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 1.34081 0.00189
2 Stretch 1 5 1.46572 0.00090
3 Stretch 1 15 1.46641 0.00059
4 Stretch 2 3 1.05829 -0.00030
5 Stretch 2 4 1.05753 -0.00023
6 Stretch 5 6 1.43775 -0.00061
7 Stretch 5 9 1.35155 0.00001
8 Stretch 6 7 1.21850 0.00047
9 Stretch 6 8 1.22221 0.00049
10 Stretch 9 10 1.38259 -0.00019
11 Stretch 9 19 1.06204 0.00020
12 Stretch 10 11 1.40736 -0.00011
13 Stretch 10 14 1.38032 -0.00007
14 Stretch 11 12 1.22564 0.00011
15 Stretch 11 13 1.22528 0.00022
16 Stretch 14 15 1.35458 0.00039
17 Stretch 14 20 1.06198 0.00011
18 Stretch 15 16 1.43438 -0.00112
19 Stretch 16 17 1.21965 0.00072
20 Stretch 16 18 1.22317 -0.00008
21 Bend 1 2 3 120.28922 0.00003
22 Bend 1 2 4 120.61354 0.00013
23 Bend 1 5 6 122.49173 0.00120
24 Bend 1 5 9 123.99017 0.00018
25 Bend 1 15 14 123.63759 0.00007
26 Bend 1 15 16 122.58889 0.00087
27 Bend 2 1 5 124.16759 0.00052
28 Bend 2 1 15 124.82714 0.00025
29 Bend 3 2 4 119.09670 -0.00017
30 Bend 5 1 15 111.00469 -0.00077
31 Bend 5 6 7 119.28162 0.00056
32 Bend 5 6 8 118.14102 -0.00099
33 Bend 5 9 10 120.81720 0.00022
34 Bend 5 9 19 119.33532 -0.00029
35 Bend 6 5 9 113.51356 -0.00139
36 Bend 7 6 8 122.56489 0.00043
37 Bend 9 10 11 120.15495 -0.00039
38 Bend 9 10 14 119.38586 0.00016
39 Bend 10 9 19 119.83104 0.00007
40 Bend 10 11 12 118.36769 -0.00052
41 Bend 10 11 13 118.56502 0.00012
42 Bend 10 14 15 121.07255 0.00012
43 Bend 10 14 20 119.80087 0.00009
44 Bend 11 10 14 120.45907 0.00023
45 Bend 12 11 13 123.06729 0.00040
46 Bend 14 15 16 113.77029 -0.00094
47 Bend 15 14 20 119.11509 -0.00022
48 Bend 15 16 17 119.29817 0.00049
49 Bend 15 16 18 118.34537 -0.00092
50 Bend 17 16 18 122.34842 0.00043
51 Torsion 1 5 6 7 -26.39653 -0.00035
52 Torsion 1 5 6 8 154.85462 -0.00004
53 Torsion 1 5 9 10 3.09744 0.00020
54 Torsion 1 5 9 19 -178.38015 0.00001
55 Torsion 1 15 14 10 2.74310 0.00019
56 Torsion 1 15 14 20 -178.49240 0.00000
57 Torsion 1 15 16 17 -21.23319 -0.00031
58 Torsion 1 15 16 18 159.77435 -0.00002
59 Torsion 2 1 5 6 -0.96070 0.00002
60 Torsion 2 1 5 9 178.21322 -0.00008
61 Torsion 2 1 15 14 178.87402 -0.00010
62 Torsion 2 1 15 16 -0.43160 -0.00008
63 Torsion 3 2 1 5 6.28238 0.00023
64 Torsion 3 2 1 15 -174.01890 0.00022
65 Torsion 4 2 1 5 -173.98613 0.00017
66 Torsion 4 2 1 15 5.71259 0.00016
67 Torsion 5 1 15 14 -1.39300 -0.00010
68 Torsion 5 1 15 16 179.30138 -0.00009
69 Torsion 5 9 10 11 178.16979 -0.00010
70 Torsion 5 9 10 14 -1.70663 -0.00011
71 Torsion 6 5 1 15 179.30422 0.00003
72 Torsion 6 5 9 10 -177.66242 0.00012
73 Torsion 6 5 9 19 0.85998 -0.00007
74 Torsion 7 6 5 9 154.35042 -0.00027
75 Torsion 8 6 5 9 -24.39843 0.00004
76 Torsion 9 5 1 15 -1.52186 -0.00007
77 Torsion 9 10 11 12 -0.77068 -0.00001
78 Torsion 9 10 11 13 179.20536 -0.00006
79 Torsion 9 10 14 15 -1.15304 -0.00008
80 Torsion 9 10 14 20 -179.90915 0.00011
81 Torsion 10 14 15 16 -177.89618 0.00018
82 Torsion 11 10 9 19 -0.34534 0.00009
83 Torsion 11 10 14 15 178.97094 -0.00009
84 Torsion 11 10 14 20 0.21482 0.00010
85 Torsion 12 11 10 14 179.10439 0.00000
86 Torsion 13 11 10 14 -0.91957 -0.00005
87 Torsion 14 10 9 19 179.77824 0.00008
88 Torsion 14 15 16 17 159.39851 -0.00030
89 Torsion 14 15 16 18 -19.59396 -0.00001
90 Torsion 16 15 14 20 0.86832 -0.00000
Restricting large step in mode 1 eval= 1.5D-03 step= 3.1D-01 new= 3.0D-01
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Sat Mar 12 21:41:03 2022 <<<
================ input data ========================
input psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H4C7N3O6-tnt-0-/pspw-pbe0-151724.movecs
number of processors used: 72
processor grid : 72 x 1
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE0 (White and Bird) parameterization
- HFX relaxed
- HFX restricted orbitals : 1 2 3 4 5 6 7 8 9 10
- HFX restricted orbitals : 11 12 13 14 15 16 17 18 19 20
- HFX restricted orbitals : 21 22 23 24 25 26 27 28 29 30
- HFX restricted orbitals : 31 32 33 34 35 36 37 38 39 40
- HFX restricted orbitals : 41 42
- HFX free-space coulomb solver
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
elements involved in the cluster:
1: 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: 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
3: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
total charge: -1.000
atomic composition:
C : 7 H : 4 N : 3 O : 6
number of electrons: spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
number of orbitals : spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -14.301 24.388 -1.151 >
a2=< 22.634 13.241 -0.669 >
a3=< 0.026 0.853 17.757 >
reciprocal: b1=< -0.112 0.191 -0.009 >
b2=< 0.207 0.121 -0.006 >
b3=< 0.001 0.017 0.353 >
lattice: a= 28.295 b= 26.231 c= 17.777
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 13194.4
density cutoff=100.000 fft=128x120x 84( 315057 waves 4375 per task)
wavefnc cutoff= 50.000 fft=128x120x 84( 111423 waves 1547 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 Sat Mar 12 21:41:12 2022 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1676308422E+03 -0.24903E-02 0.17816E+00
- 10 steepest descent iterations performed
20 -0.1676379914E+03 -0.69004E-04 0.26401E-03
30 -0.1676382665E+03 -0.64165E-05 0.33298E-04
40 -0.1676382998E+03 -0.15487E-05 0.37920E-05
50 -0.1676383053E+03 -0.22465E-06 0.61125E-06
60 -0.1676383057E+03 -0.92744E-07 0.10271E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Mar 12 22:10:13 2022 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1676383057E+03 ( -0.83819E+01/ion)
total orbital energy: -0.4061715376E+02 ( -0.96708E+00/electron)
hartree energy : 0.7089519663E+03 ( 0.16880E+02/electron)
exc-corr energy : -0.3267668283E+02 ( -0.77802E+00/electron)
HF exchange energy : -0.9692012807E+01 ( -0.23076E+00/electron)
ion-ion energy : 0.5624834563E+03 ( 0.28124E+02/ion)
kinetic (planewave) : 0.1176675271E+03 ( 0.28016E+01/electron)
V_local (planewave) : -0.1508891882E+04 ( -0.35926E+02/electron)
V_nl (planewave) : -0.5480677855E+01 ( -0.13049E+00/electron)
V_Coul (planewave) : 0.1417903933E+04 ( 0.33760E+02/electron)
V_xc. (planewave) : -0.4243202814E+02 ( -0.10103E+01/electron)
K.S. HFX energy : -0.1938402561E+02 ( -0.46152E+00/electron)
Virial Coefficient : -0.1180450194E+01
orbital energies:
-0.8889538E-01 ( -2.419eV)
-0.1798288E+00 ( -4.893eV)
-0.1815609E+00 ( -4.941eV)
-0.1848511E+00 ( -5.030eV)
-0.2002247E+00 ( -5.448eV)
-0.2014114E+00 ( -5.481eV)
-0.2036354E+00 ( -5.541eV)
-0.2081027E+00 ( -5.663eV)
-0.2109636E+00 ( -5.741eV)
-0.2141392E+00 ( -5.827eV)
-0.2174454E+00 ( -5.917eV)
-0.2219735E+00 ( -6.040eV)
-0.2789447E+00 ( -7.591eV)
-0.2992273E+00 ( -8.142eV)
-0.3096821E+00 ( -8.427eV)
-0.3141855E+00 ( -8.549eV)
-0.3817973E+00 ( -10.389eV)
-0.3853290E+00 ( -10.485eV)
-0.4090027E+00 ( -11.130eV)
-0.4122103E+00 ( -11.217eV)
-0.4268201E+00 ( -11.614eV)
-0.4275508E+00 ( -11.634eV)
-0.4341961E+00 ( -11.815eV)
-0.4370449E+00 ( -11.893eV)
-0.4410828E+00 ( -12.003eV)
-0.4500514E+00 ( -12.247eV)
-0.4655829E+00 ( -12.669eV)
-0.4941588E+00 ( -13.447eV)
-0.4956975E+00 ( -13.489eV)
-0.5417848E+00 ( -14.743eV)
-0.6152851E+00 ( -16.743eV)
-0.6366896E+00 ( -17.325eV)
-0.6663772E+00 ( -18.133eV)
-0.7477740E+00 ( -20.348eV)
-0.7495528E+00 ( -20.397eV)
-0.8219949E+00 ( -22.368eV)
-0.9628550E+00 ( -26.201eV)
-0.9676197E+00 ( -26.330eV)
-0.9712446E+00 ( -26.429eV)
-0.1145280E+01 ( -31.165eV)
-0.1151624E+01 ( -31.338eV)
-0.1154899E+01 ( -31.427eV)
Total PSPW energy : -0.1676383057E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( 0.0024, -0.0074, 0.0001 )
spin down ( 0.0024, -0.0074, 0.0001 )
total ( 0.0024, -0.0074, 0.0001 )
ionic ( 0.0009, -0.0037, 0.0000 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.1208, 0.3156, -0.0109 ) au
|mu| = 0.3381 au, 0.8593 Debye
output psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H4C7N3O6-tnt-0-/pspw-pbe0-151724.movecs
== Timing ==
cputime in seconds
prologue : 0.935280E+01
main loop : 0.174127E+04
epilogue : 0.159588E+01
total : 0.175222E+04
cputime/step: 0.133944E+02 ( 130 evalulations, 53 linesearches)
Time spent doing total step percent
total time : 0.175222E+04 0.134786E+02 100.0 %
i/o time : 0.232232E+01 0.178640E-01 0.1 %
FFTs : 0.165801E+04 0.127539E+02 94.6 %
dot products : 0.539146E+00 0.414728E-02 0.0 %
geodesic : 0.606332E+00 0.466410E-02 0.0 %
ffm_dgemm : 0.121813E+00 0.937023E-03 0.0 %
fmf_dgemm : 0.437823E+00 0.336787E-02 0.0 %
mmm_dgemm : 0.131105E-01 0.100850E-03 0.0 %
m_diagonalize : 0.132899E-01 0.102230E-03 0.0 %
exchange correlation : 0.922200E+00 0.709385E-02 0.1 %
local pseudopotentials : 0.412010E-02 0.316931E-04 0.0 %
non-local pseudopotentials : 0.540907E+00 0.416082E-02 0.0 %
structure factors : 0.299013E-01 0.230010E-03 0.0 %
phase factors : 0.750170E-04 0.577054E-06 0.0 %
masking and packing : 0.102321E+01 0.787084E-02 0.1 %
queue fft : 0.633362E+01 0.487201E-01 0.4 %
queue fft (serial) : 0.235155E+01 0.180889E-01 0.1 %
queue fft (message passing): 0.382480E+01 0.294215E-01 0.2 %
HFX potential : 0.172920E+04 0.133016E+02 98.7 %
non-local psp FFM : 0.313998E+00 0.241537E-02 0.0 %
non-local psp FMF : 0.189042E+00 0.145417E-02 0.0 %
non-local psp FFM A : 0.282411E-01 0.217239E-03 0.0 %
non-local psp FFM B : 0.209092E+00 0.160840E-02 0.0 %
== HFX Counters ==
HFX Evalulations = 130
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Mar 12 22:10:15 2022 <<<
Line search:
step= 1.00 grad=-2.5D-04 hess= 1.2D-04 energy= -167.638306 mode=accept
new step= 1.00 predicted energy= -167.638306
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
--------
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 -0.70880644 1.19379554 -0.05607735
2 C 6.0000 -1.38039706 2.34842605 -0.10697975
3 H 1.0000 -0.86026886 3.26261797 -0.22423792
4 H 1.0000 -2.43527417 2.35951149 -0.03487473
5 C 6.0000 0.75514665 1.09659255 -0.04481209
6 N 7.0000 1.60464397 2.25453827 -0.11072973
7 O 8.0000 1.16857920 3.28498001 -0.59304634
8 O 8.0000 2.75113626 2.16252048 0.30347732
9 C 6.0000 1.42997004 -0.07171638 0.04036049
10 C 6.0000 0.75798463 -1.27956639 0.06357003
11 N 7.0000 1.47573997 -2.48918339 0.11462044
12 O 8.0000 2.69998794 -2.44265696 0.12415883
13 O 8.0000 0.84723757 -3.53995180 0.14668720
14 C 6.0000 -0.62158388 -1.28920306 0.03328612
15 C 6.0000 -1.33006373 -0.13529919 0.00250949
16 N 7.0000 -2.75240562 -0.32635271 0.01987230
17 O 8.0000 -3.47634268 0.60955872 0.31382568
18 O 8.0000 -3.20088382 -1.43389357 -0.24615321
19 H 1.0000 2.49137224 -0.05873680 0.06703600
20 H 1.0000 -1.14225568 -2.21450084 0.05277330
Atomic Mass
-----------
C 12.000000
H 1.007825
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1092.5875952491
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.1523851985 -0.5205497998 0.0184724252
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Sat Mar 12 22:10:15 2022 <<<
================ input data ========================
input psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H4C7N3O6-tnt-0-/pspw-pbe0-151724.movecs
number of processors used: 72
processor grid : 72 x 1
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE0 (White and Bird) parameterization
- HFX relaxed
- HFX restricted orbitals : 1 2 3 4 5 6 7 8 9 10
- HFX restricted orbitals : 11 12 13 14 15 16 17 18 19 20
- HFX restricted orbitals : 21 22 23 24 25 26 27 28 29 30
- HFX restricted orbitals : 31 32 33 34 35 36 37 38 39 40
- HFX restricted orbitals : 41 42
- HFX free-space coulomb solver
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
elements involved in the cluster:
1: 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: 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
3: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
total charge: -1.000
atomic composition:
C : 7 H : 4 N : 3 O : 6
number of electrons: spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
number of orbitals : spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -14.301 24.388 -1.151 >
a2=< 22.634 13.241 -0.669 >
a3=< 0.026 0.853 17.757 >
reciprocal: b1=< -0.112 0.191 -0.009 >
b2=< 0.207 0.121 -0.006 >
b3=< 0.001 0.017 0.353 >
lattice: a= 28.295 b= 26.231 c= 17.777
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 13194.4
density cutoff=100.000 fft=128x120x 84( 315057 waves 4375 per task)
wavefnc cutoff= 50.000 fft=128x120x 84( 111423 waves 1547 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 Sat Mar 12 22:10:25 2022 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1676383057E+03 -0.41221E-07 0.23811E-10
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Mar 12 22:11:31 2022 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1676383057E+03 ( -0.83819E+01/ion)
total orbital energy: -0.4061715226E+02 ( -0.96708E+00/electron)
hartree energy : 0.7089519675E+03 ( 0.16880E+02/electron)
exc-corr energy : -0.3267668229E+02 ( -0.77802E+00/electron)
HF exchange energy : -0.9692012569E+01 ( -0.23076E+00/electron)
ion-ion energy : 0.5624834563E+03 ( 0.28124E+02/ion)
kinetic (planewave) : 0.1176675221E+03 ( 0.28016E+01/electron)
V_local (planewave) : -0.1508891880E+04 ( -0.35926E+02/electron)
V_nl (planewave) : -0.5480676450E+01 ( -0.13049E+00/electron)
V_Coul (planewave) : 0.1417903935E+04 ( 0.33760E+02/electron)
V_xc. (planewave) : -0.4243202747E+02 ( -0.10103E+01/electron)
K.S. HFX energy : -0.1938402514E+02 ( -0.46152E+00/electron)
Virial Coefficient : -0.1180450193E+01
orbital energies:
-0.8889534E-01 ( -2.419eV)
-0.1798289E+00 ( -4.893eV)
-0.1815609E+00 ( -4.941eV)
-0.1848511E+00 ( -5.030eV)
-0.2002247E+00 ( -5.448eV)
-0.2014114E+00 ( -5.481eV)
-0.2036354E+00 ( -5.541eV)
-0.2081027E+00 ( -5.663eV)
-0.2109637E+00 ( -5.741eV)
-0.2141393E+00 ( -5.827eV)
-0.2174455E+00 ( -5.917eV)
-0.2219735E+00 ( -6.040eV)
-0.2789447E+00 ( -7.591eV)
-0.2992272E+00 ( -8.142eV)
-0.3096820E+00 ( -8.427eV)
-0.3141854E+00 ( -8.549eV)
-0.3817972E+00 ( -10.389eV)
-0.3853290E+00 ( -10.485eV)
-0.4090027E+00 ( -11.130eV)
-0.4122103E+00 ( -11.217eV)
-0.4268201E+00 ( -11.614eV)
-0.4275509E+00 ( -11.634eV)
-0.4341961E+00 ( -11.815eV)
-0.4370449E+00 ( -11.893eV)
-0.4410827E+00 ( -12.003eV)
-0.4500512E+00 ( -12.247eV)
-0.4655830E+00 ( -12.669eV)
-0.4941588E+00 ( -13.447eV)
-0.4956974E+00 ( -13.489eV)
-0.5417848E+00 ( -14.743eV)
-0.6152850E+00 ( -16.743eV)
-0.6366895E+00 ( -17.325eV)
-0.6663771E+00 ( -18.133eV)
-0.7477740E+00 ( -20.348eV)
-0.7495526E+00 ( -20.397eV)
-0.8219948E+00 ( -22.368eV)
-0.9628551E+00 ( -26.201eV)
-0.9676197E+00 ( -26.330eV)
-0.9712445E+00 ( -26.429eV)
-0.1145280E+01 ( -31.165eV)
-0.1151624E+01 ( -31.338eV)
-0.1154899E+01 ( -31.427eV)
Total PSPW energy : -0.1676383057E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( 0.0024, -0.0074, 0.0001 )
spin down ( 0.0024, -0.0074, 0.0001 )
total ( 0.0024, -0.0074, 0.0001 )
ionic ( 0.0009, -0.0037, 0.0000 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.1208, 0.3156, -0.0109 ) au
|mu| = 0.3381 au, 0.8593 Debye
Translation force removed: ( -0.00002 0.00005 -0.00001)
============= Ion Gradients =================
Ion Forces:
1 C ( 0.001179 -0.002256 -0.000026 )
2 C ( -0.001578 0.002224 -0.000091 )
3 H ( -0.000438 -0.000235 0.000228 )
4 H ( 0.000008 -0.000042 -0.000041 )
5 C ( -0.000142 -0.000749 0.000752 )
6 N ( 0.000431 0.000416 -0.000258 )
7 O ( 0.000108 0.000290 0.000344 )
8 O ( -0.000250 -0.000671 -0.000178 )
9 C ( 0.000034 0.000456 -0.001126 )
10 C ( 0.000163 0.000469 0.000031 )
11 N ( -0.000151 0.000231 -0.000049 )
12 O ( 0.000214 -0.000144 0.000121 )
13 O ( 0.000111 -0.000503 -0.000080 )
14 C ( -0.000812 0.000276 0.000954 )
15 C ( 0.001110 -0.000260 -0.000389 )
16 N ( -0.001443 -0.000458 0.000055 )
17 O ( 0.000044 0.000544 -0.000371 )
18 O ( 0.000841 0.000260 0.000284 )
19 H ( 0.000114 -0.000150 0.000176 )
20 H ( 0.000196 -0.000070 -0.000187 )
C.O.M. ( -0.000000 0.000000 0.000000 )
===============================================
|F| = 0.505392E-02
|F|/nion = 0.252696E-03
max|Fatom|= 0.272874E-02 ( 0.140eV/Angstrom)
output psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H4C7N3O6-tnt-0-/pspw-pbe0-151724.movecs
== Timing ==
cputime in seconds
prologue : 0.949449E+01
main loop : 0.669712E+02
epilogue : 0.155347E+01
total : 0.780192E+02
cputime/step: 0.133942E+02 ( 5 evalulations, 1 linesearches)
Time spent doing total step percent
total time : 0.780205E+02 0.156041E+02 100.0 %
i/o time : 0.241450E+01 0.482899E+00 3.1 %
FFTs : 0.635779E+02 0.127156E+02 81.5 %
dot products : 0.358477E-01 0.716953E-02 0.0 %
geodesic : 0.109311E-01 0.218622E-02 0.0 %
ffm_dgemm : 0.211001E-02 0.422003E-03 0.0 %
fmf_dgemm : 0.908063E-02 0.181613E-02 0.0 %
mmm_dgemm : 0.247311E-03 0.494622E-04 0.0 %
m_diagonalize : 0.532289E-03 0.106458E-03 0.0 %
exchange correlation : 0.354378E-01 0.708757E-02 0.0 %
local pseudopotentials : 0.168913E-01 0.337825E-02 0.0 %
non-local pseudopotentials : 0.387333E-01 0.774666E-02 0.0 %
structure factors : 0.165680E-02 0.331361E-03 0.0 %
phase factors : 0.724490E-04 0.144898E-04 0.0 %
masking and packing : 0.520824E-01 0.104165E-01 0.1 %
queue fft : 0.249874E+00 0.499747E-01 0.3 %
queue fft (serial) : 0.914391E-01 0.182878E-01 0.1 %
queue fft (message passing): 0.152174E+00 0.304348E-01 0.2 %
HFX potential : 0.663922E+02 0.132784E+02 85.1 %
non-local psp FFM : 0.112158E-01 0.224317E-02 0.0 %
non-local psp FMF : 0.739021E-02 0.147804E-02 0.0 %
non-local psp FFM A : 0.924586E-03 0.184917E-03 0.0 %
non-local psp FFM B : 0.781941E-02 0.156388E-02 0.0 %
== HFX Counters ==
HFX Evalulations = 5
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Mar 12 22:11:33 2022 <<<
no constraints, skipping 0.000000000000000E+000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 11 -167.63830575 -1.3D-04 0.00272 0.00038 0.03028 0.11861 35783.9
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.33671 -0.00272
2 Stretch 1 5 1.46722 -0.00050
3 Stretch 1 15 1.46829 0.00041
4 Stretch 2 3 1.05831 0.00041
5 Stretch 2 4 1.05740 0.00003
6 Stretch 5 6 1.43765 -0.00027
7 Stretch 5 9 1.35188 0.00037
8 Stretch 6 7 1.21844 -0.00008
9 Stretch 6 8 1.22249 0.00023
10 Stretch 9 10 1.38239 0.00024
11 Stretch 9 19 1.06182 -0.00013
12 Stretch 10 11 1.40746 -0.00042
13 Stretch 10 14 1.37993 -0.00024
14 Stretch 11 12 1.22517 -0.00022
15 Stretch 11 13 1.22481 -0.00036
16 Stretch 14 15 1.35439 0.00029
17 Stretch 14 20 1.06191 0.00006
18 Stretch 15 16 1.43522 -0.00046
19 Stretch 16 17 1.21919 -0.00031
20 Stretch 16 18 1.22415 0.00063
21 Bend 1 2 3 120.22844 -0.00019
22 Bend 1 2 4 120.50955 0.00010
23 Bend 1 5 6 122.40266 -0.00069
24 Bend 1 5 9 123.76577 0.00002
25 Bend 1 15 14 123.42034 -0.00021
26 Bend 1 15 16 122.70399 0.00029
27 Bend 2 1 5 123.97419 -0.00067
28 Bend 2 1 15 124.80833 0.00051
29 Bend 3 2 4 119.26152 0.00009
30 Bend 5 1 15 111.21679 0.00016
31 Bend 5 6 7 119.19913 -0.00050
32 Bend 5 6 8 118.55480 0.00063
33 Bend 5 9 10 120.89735 -0.00003
34 Bend 5 9 19 119.34038 -0.00007
35 Bend 6 5 9 113.82867 0.00068
36 Bend 7 6 8 122.23678 -0.00013
37 Bend 9 10 11 120.24061 0.00010
38 Bend 9 10 14 119.45291 0.00001
39 Bend 10 9 19 119.74711 0.00009
40 Bend 10 11 12 118.50436 0.00002
41 Bend 10 11 13 118.46188 -0.00022
42 Bend 10 14 15 121.16519 0.00005
43 Bend 10 14 20 119.72701 0.00008
44 Bend 11 10 14 120.30632 -0.00011
45 Bend 12 11 13 123.03374 0.00020
46 Bend 14 15 16 113.87331 -0.00008
47 Bend 15 14 20 119.09766 -0.00013
48 Bend 15 16 17 119.28708 0.00000
49 Bend 15 16 18 118.74281 0.00040
50 Bend 17 16 18 121.96373 -0.00040
51 Torsion 1 5 6 7 -23.16830 -0.00019
52 Torsion 1 5 6 8 157.91547 -0.00016
53 Torsion 1 5 9 10 2.92961 0.00021
54 Torsion 1 5 9 19 -178.49026 0.00001
55 Torsion 1 15 14 10 2.56301 0.00020
56 Torsion 1 15 14 20 -178.59809 0.00002
57 Torsion 1 15 16 17 -17.91749 -0.00028
58 Torsion 1 15 16 18 162.98309 -0.00013
59 Torsion 2 1 5 6 -1.05756 -0.00005
60 Torsion 2 1 5 9 178.28361 -0.00006
61 Torsion 2 1 15 14 178.98249 -0.00013
62 Torsion 2 1 15 16 -0.42409 -0.00012
63 Torsion 3 2 1 5 5.15132 0.00005
64 Torsion 3 2 1 15 -175.17672 0.00009
65 Torsion 4 2 1 5 -175.10555 0.00001
66 Torsion 4 2 1 15 4.56642 0.00005
67 Torsion 5 1 15 14 -1.30933 -0.00010
68 Torsion 5 1 15 16 179.28409 -0.00009
69 Torsion 5 9 10 11 178.21125 -0.00011
70 Torsion 5 9 10 14 -1.64616 -0.00012
71 Torsion 6 5 1 15 179.23136 -0.00008
72 Torsion 6 5 9 10 -177.67847 0.00019
73 Torsion 6 5 9 19 0.90166 -0.00001
74 Torsion 7 6 5 9 157.43044 -0.00017
75 Torsion 8 6 5 9 -21.48579 -0.00014
76 Torsion 9 5 1 15 -1.42747 -0.00009
77 Torsion 9 10 11 12 -0.71947 -0.00007
78 Torsion 9 10 11 13 179.32181 -0.00004
79 Torsion 9 10 14 15 -1.05423 -0.00008
80 Torsion 9 10 14 20 -179.88592 0.00010
81 Torsion 10 14 15 16 -177.98305 0.00019
82 Torsion 11 10 9 19 -0.36316 0.00008
83 Torsion 11 10 14 15 179.08846 -0.00008
84 Torsion 11 10 14 20 0.25677 0.00010
85 Torsion 12 11 10 14 179.13671 -0.00007
86 Torsion 13 11 10 14 -0.82201 -0.00004
87 Torsion 14 10 9 19 179.77944 0.00008
88 Torsion 14 15 16 17 162.62415 -0.00027
89 Torsion 14 15 16 18 -16.47528 -0.00012
90 Torsion 16 15 14 20 0.85585 0.00001
Restricting large step in mode 1 eval= 4.4D-04 step= 1.0D+00 new= 3.0D-01
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Sat Mar 12 22:11:33 2022 <<<
================ input data ========================
input psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H4C7N3O6-tnt-0-/pspw-pbe0-151724.movecs
number of processors used: 72
processor grid : 72 x 1
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE0 (White and Bird) parameterization
- HFX relaxed
- HFX restricted orbitals : 1 2 3 4 5 6 7 8 9 10
- HFX restricted orbitals : 11 12 13 14 15 16 17 18 19 20
- HFX restricted orbitals : 21 22 23 24 25 26 27 28 29 30
- HFX restricted orbitals : 31 32 33 34 35 36 37 38 39 40
- HFX restricted orbitals : 41 42
- HFX free-space coulomb solver
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
elements involved in the cluster:
1: 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: 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
3: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
total charge: -1.000
atomic composition:
C : 7 H : 4 N : 3 O : 6
number of electrons: spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
number of orbitals : spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -14.301 24.388 -1.151 >
a2=< 22.634 13.241 -0.669 >
a3=< 0.026 0.853 17.757 >
reciprocal: b1=< -0.112 0.191 -0.009 >
b2=< 0.207 0.121 -0.006 >
b3=< 0.001 0.017 0.353 >
lattice: a= 28.295 b= 26.231 c= 17.777
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 13194.4
density cutoff=100.000 fft=128x120x 84( 315057 waves 4375 per task)
wavefnc cutoff= 50.000 fft=128x120x 84( 111423 waves 1547 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 Sat Mar 12 22:11:43 2022 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1676308211E+03 -0.25024E-02 0.17958E+00
- 10 steepest descent iterations performed
20 -0.1676380241E+03 -0.69954E-04 0.26344E-03
30 -0.1676383018E+03 -0.64565E-05 0.34200E-04
40 -0.1676383358E+03 -0.16185E-05 0.41096E-05
50 -0.1676383416E+03 -0.23815E-06 0.67280E-06
60 -0.1676383420E+03 -0.98840E-07 0.10951E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Mar 12 22:40:40 2022 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1676383420E+03 ( -0.83819E+01/ion)
total orbital energy: -0.4060232093E+02 ( -0.96672E+00/electron)
hartree energy : 0.7088565020E+03 ( 0.16878E+02/electron)
exc-corr energy : -0.3267710817E+02 ( -0.77803E+00/electron)
HF exchange energy : -0.9692119059E+01 ( -0.23076E+00/electron)
ion-ion energy : 0.5623728203E+03 ( 0.28119E+02/ion)
kinetic (planewave) : 0.1176676165E+03 ( 0.28016E+01/electron)
V_local (planewave) : -0.1508685161E+04 ( -0.35921E+02/electron)
V_nl (planewave) : -0.5480892476E+01 ( -0.13050E+00/electron)
V_Coul (planewave) : 0.1417713004E+04 ( 0.33755E+02/electron)
V_xc. (planewave) : -0.4243264964E+02 ( -0.10103E+01/electron)
K.S. HFX energy : -0.1938423812E+02 ( -0.46153E+00/electron)
Virial Coefficient : -0.1180322194E+01
orbital energies:
-0.8932277E-01 ( -2.431eV)
-0.1783689E+00 ( -4.854eV)
-0.1827254E+00 ( -4.972eV)
-0.1851358E+00 ( -5.038eV)
-0.1989791E+00 ( -5.415eV)
-0.2009410E+00 ( -5.468eV)
-0.2033539E+00 ( -5.534eV)
-0.2085123E+00 ( -5.674eV)
-0.2107835E+00 ( -5.736eV)
-0.2137501E+00 ( -5.816eV)
-0.2174098E+00 ( -5.916eV)
-0.2217514E+00 ( -6.034eV)
-0.2790370E+00 ( -7.593eV)
-0.2986683E+00 ( -8.127eV)
-0.3091751E+00 ( -8.413eV)
-0.3135233E+00 ( -8.531eV)
-0.3824592E+00 ( -10.407eV)
-0.3846603E+00 ( -10.467eV)
-0.4093971E+00 ( -11.140eV)
-0.4123712E+00 ( -11.221eV)
-0.4269158E+00 ( -11.617eV)
-0.4279225E+00 ( -11.644eV)
-0.4346260E+00 ( -11.827eV)
-0.4374548E+00 ( -11.904eV)
-0.4402398E+00 ( -11.980eV)
-0.4484305E+00 ( -12.203eV)
-0.4655736E+00 ( -12.669eV)
-0.4940183E+00 ( -13.443eV)
-0.4956816E+00 ( -13.488eV)
-0.5413240E+00 ( -14.730eV)
-0.6153748E+00 ( -16.745eV)
-0.6366801E+00 ( -17.325eV)
-0.6659986E+00 ( -18.123eV)
-0.7476926E+00 ( -20.346eV)
-0.7493488E+00 ( -20.391eV)
-0.8219756E+00 ( -22.367eV)
-0.9632646E+00 ( -26.212eV)
-0.9669179E+00 ( -26.311eV)
-0.9701376E+00 ( -26.399eV)
-0.1145986E+01 ( -31.184eV)
-0.1151172E+01 ( -31.325eV)
-0.1154099E+01 ( -31.405eV)
Total PSPW energy : -0.1676383420E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( 0.0023, -0.0069, -0.0004 )
spin down ( 0.0023, -0.0069, -0.0004 )
total ( 0.0023, -0.0069, -0.0004 )
ionic ( 0.0009, -0.0033, -0.0005 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.1164, 0.2966, -0.0084 ) au
|mu| = 0.3187 au, 0.8101 Debye
output psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H4C7N3O6-tnt-0-/pspw-pbe0-151724.movecs
== Timing ==
cputime in seconds
prologue : 0.934462E+01
main loop : 0.173737E+04
epilogue : 0.156857E+01
total : 0.174828E+04
cputime/step: 0.133644E+02 ( 130 evalulations, 53 linesearches)
Time spent doing total step percent
total time : 0.174828E+04 0.134483E+02 100.0 %
i/o time : 0.227925E+01 0.175327E-01 0.1 %
FFTs : 0.165437E+04 0.127260E+02 94.6 %
dot products : 0.547960E+00 0.421508E-02 0.0 %
geodesic : 0.615575E+00 0.473519E-02 0.0 %
ffm_dgemm : 0.125946E+00 0.968813E-03 0.0 %
fmf_dgemm : 0.436860E+00 0.336046E-02 0.0 %
mmm_dgemm : 0.130604E-01 0.100465E-03 0.0 %
m_diagonalize : 0.129077E-01 0.992896E-04 0.0 %
exchange correlation : 0.909765E+00 0.699819E-02 0.1 %
local pseudopotentials : 0.400012E-02 0.307702E-04 0.0 %
non-local pseudopotentials : 0.536129E+00 0.412407E-02 0.0 %
structure factors : 0.301750E-01 0.232115E-03 0.0 %
phase factors : 0.712510E-04 0.548085E-06 0.0 %
masking and packing : 0.101195E+01 0.778421E-02 0.1 %
queue fft : 0.631016E+01 0.485397E-01 0.4 %
queue fft (serial) : 0.235093E+01 0.180840E-01 0.1 %
queue fft (message passing): 0.380330E+01 0.292561E-01 0.2 %
HFX potential : 0.172526E+04 0.132712E+02 98.7 %
non-local psp FFM : 0.311840E+00 0.239877E-02 0.0 %
non-local psp FMF : 0.186920E+00 0.143784E-02 0.0 %
non-local psp FFM A : 0.278403E-01 0.214156E-03 0.0 %
non-local psp FFM B : 0.208484E+00 0.160372E-02 0.0 %
== HFX Counters ==
HFX Evalulations = 130
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Mar 12 22:40:42 2022 <<<
Line search:
step= 1.00 grad=-1.8D-04 hess= 1.4D-04 energy= -167.638342 mode=downhill
new step= 0.63 predicted energy= -167.638362
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
--------
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 -0.70842312 1.19379257 -0.05601402
2 C 6.0000 -1.38102650 2.34821163 -0.10655431
3 H 1.0000 -0.86116136 3.26331146 -0.21437896
4 H 1.0000 -2.43621323 2.35646600 -0.04299007
5 C 6.0000 0.75656616 1.09802045 -0.04395488
6 N 7.0000 1.60699656 2.25544921 -0.10904429
7 O 8.0000 1.16142404 3.29761645 -0.55663809
8 O 8.0000 2.76404096 2.15412533 0.27279029
9 C 6.0000 1.43020495 -0.07114663 0.03911890
10 C 6.0000 0.75794782 -1.27828257 0.06375415
11 N 7.0000 1.47542959 -2.48908993 0.11457322
12 O 8.0000 2.69959276 -2.44496481 0.12427578
13 O 8.0000 0.84659680 -3.53958029 0.14605829
14 C 6.0000 -0.62144722 -1.28855508 0.03494287
15 C 6.0000 -1.33096714 -0.13565263 0.00190313
16 N 7.0000 -2.75404167 -0.32765641 0.01750976
17 O 8.0000 -3.48137704 0.61711275 0.27238120
18 O 8.0000 -3.20135808 -1.44374285 -0.21285072
19 H 1.0000 2.49154860 -0.05957124 0.06518135
20 H 1.0000 -1.14081635 -2.21438339 0.05520248
Atomic Mass
-----------
C 12.000000
H 1.007825
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1092.4337716487
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.1521875486 -0.4920811045 -0.0158836598
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Sat Mar 12 22:40:42 2022 <<<
================ input data ========================
input psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H4C7N3O6-tnt-0-/pspw-pbe0-151724.movecs
number of processors used: 72
processor grid : 72 x 1
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE0 (White and Bird) parameterization
- HFX relaxed
- HFX restricted orbitals : 1 2 3 4 5 6 7 8 9 10
- HFX restricted orbitals : 11 12 13 14 15 16 17 18 19 20
- HFX restricted orbitals : 21 22 23 24 25 26 27 28 29 30
- HFX restricted orbitals : 31 32 33 34 35 36 37 38 39 40
- HFX restricted orbitals : 41 42
- HFX free-space coulomb solver
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
elements involved in the cluster:
1: 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: 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
3: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
total charge: -1.000
atomic composition:
C : 7 H : 4 N : 3 O : 6
number of electrons: spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
number of orbitals : spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -14.301 24.388 -1.151 >
a2=< 22.634 13.241 -0.669 >
a3=< 0.026 0.853 17.757 >
reciprocal: b1=< -0.112 0.191 -0.009 >
b2=< 0.207 0.121 -0.006 >
b3=< 0.001 0.017 0.353 >
lattice: a= 28.295 b= 26.231 c= 17.777
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 13194.4
density cutoff=100.000 fft=128x120x 84( 315057 waves 4375 per task)
wavefnc cutoff= 50.000 fft=128x120x 84( 111423 waves 1547 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 Sat Mar 12 22:40:51 2022 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1676373088E+03 -0.34718E-03 0.25117E-01
20 -0.1676382806E+03 -0.19965E-04 0.31138E-04
30 -0.1676383443E+03 -0.15441E-05 0.63563E-05
40 -0.1676383507E+03 -0.28073E-06 0.58174E-06
50 -0.1676383516E+03 -0.92268E-07 0.86621E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Mar 12 23:03:47 2022 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1676383516E+03 ( -0.83819E+01/ion)
total orbital energy: -0.4060741503E+02 ( -0.96684E+00/electron)
hartree energy : 0.7088952971E+03 ( 0.16878E+02/electron)
exc-corr energy : -0.3267699869E+02 ( -0.77802E+00/electron)
HF exchange energy : -0.9692074175E+01 ( -0.23076E+00/electron)
ion-ion energy : 0.5624168068E+03 ( 0.28121E+02/ion)
kinetic (planewave) : 0.1176679030E+03 ( 0.28016E+01/electron)
V_local (planewave) : -0.1508768279E+04 ( -0.35923E+02/electron)
V_nl (planewave) : -0.5481006771E+01 ( -0.13050E+00/electron)
V_Coul (planewave) : 0.1417790594E+04 ( 0.33757E+02/electron)
V_xc. (planewave) : -0.4243247815E+02 ( -0.10103E+01/electron)
K.S. HFX energy : -0.1938414835E+02 ( -0.46153E+00/electron)
Virial Coefficient : -0.1180365810E+01
orbital energies:
-0.8917187E-01 ( -2.427eV)
-0.1788896E+00 ( -4.868eV)
-0.1822566E+00 ( -4.959eV)
-0.1850731E+00 ( -5.036eV)
-0.1994662E+00 ( -5.428eV)
-0.2010958E+00 ( -5.472eV)
-0.2034374E+00 ( -5.536eV)
-0.2084010E+00 ( -5.671eV)
-0.2108500E+00 ( -5.738eV)
-0.2138848E+00 ( -5.820eV)
-0.2174140E+00 ( -5.916eV)
-0.2218087E+00 ( -6.036eV)
-0.2789934E+00 ( -7.592eV)
-0.2988684E+00 ( -8.133eV)
-0.3093589E+00 ( -8.418eV)
-0.3137498E+00 ( -8.538eV)
-0.3822254E+00 ( -10.401eV)
-0.3848930E+00 ( -10.474eV)
-0.4092760E+00 ( -11.137eV)
-0.4122942E+00 ( -11.219eV)
-0.4268629E+00 ( -11.616eV)
-0.4277580E+00 ( -11.640eV)
-0.4344578E+00 ( -11.822eV)
-0.4373473E+00 ( -11.901eV)
-0.4405355E+00 ( -11.988eV)
-0.4490079E+00 ( -12.218eV)
-0.4655952E+00 ( -12.670eV)
-0.4940577E+00 ( -13.444eV)
-0.4956697E+00 ( -13.488eV)
-0.5414944E+00 ( -14.735eV)
-0.6153248E+00 ( -16.744eV)
-0.6366867E+00 ( -17.325eV)
-0.6661334E+00 ( -18.127eV)
-0.7477396E+00 ( -20.347eV)
-0.7494031E+00 ( -20.392eV)
-0.8219801E+00 ( -22.367eV)
-0.9631626E+00 ( -26.209eV)
-0.9671743E+00 ( -26.318eV)
-0.9704751E+00 ( -26.408eV)
-0.1145774E+01 ( -31.178eV)
-0.1151335E+01 ( -31.330eV)
-0.1154324E+01 ( -31.411eV)
Total PSPW energy : -0.1676383516E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( 0.0023, -0.0071, -0.0002 )
spin down ( 0.0023, -0.0071, -0.0002 )
total ( 0.0023, -0.0071, -0.0002 )
ionic ( 0.0009, -0.0035, -0.0003 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.1185, 0.3017, -0.0092 ) au
|mu| = 0.3243 au, 0.8242 Debye
Translation force removed: ( -0.00001 0.00005 -0.00001)
============= Ion Gradients =================
Ion Forces:
1 C ( 0.000971 -0.001859 -0.000071 )
2 C ( -0.001550 0.002068 -0.000053 )
3 H ( -0.000453 -0.000237 0.000108 )
4 H ( 0.000057 0.000062 0.000047 )
5 C ( -0.000475 -0.000569 0.000662 )
6 N ( 0.000287 0.000528 -0.000082 )
7 O ( 0.000189 0.000208 -0.000066 )
8 O ( -0.000022 -0.001023 0.000268 )
9 C ( 0.000320 0.000146 -0.001005 )
10 C ( 0.000222 0.000320 0.000058 )
11 N ( 0.000023 -0.000216 -0.000084 )
12 O ( 0.000150 0.000451 0.000099 )
13 O ( -0.000201 -0.000281 -0.000054 )
14 C ( -0.000829 -0.000019 0.000883 )
15 C ( 0.000915 0.000064 -0.000382 )
16 N ( -0.001354 -0.000345 -0.000125 )
17 O ( 0.000088 0.000426 -0.000036 )
18 O ( 0.001052 0.000180 -0.000040 )
19 H ( 0.000159 -0.000050 0.000096 )
20 H ( 0.000061 -0.000111 -0.000144 )
C.O.M. ( -0.000000 0.000000 -0.000000 )
===============================================
|F| = 0.463206E-02
|F|/nion = 0.231603E-03
max|Fatom|= 0.258434E-02 ( 0.133eV/Angstrom)
output psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H4C7N3O6-tnt-0-/pspw-pbe0-151724.movecs
== Timing ==
cputime in seconds
prologue : 0.952740E+01
main loop : 0.137560E+04
epilogue : 0.156606E+01
total : 0.138669E+04
cputime/step: 0.133553E+02 ( 103 evalulations, 46 linesearches)
Time spent doing total step percent
total time : 0.138669E+04 0.134630E+02 100.0 %
i/o time : 0.245982E+01 0.238817E-01 0.2 %
FFTs : 0.131067E+04 0.127250E+02 94.5 %
dot products : 0.492545E+00 0.478199E-02 0.0 %
geodesic : 0.549017E+00 0.533026E-02 0.0 %
ffm_dgemm : 0.984400E-01 0.955729E-03 0.0 %
fmf_dgemm : 0.373382E+00 0.362507E-02 0.0 %
mmm_dgemm : 0.100205E-01 0.972865E-04 0.0 %
m_diagonalize : 0.112083E-01 0.108819E-03 0.0 %
exchange correlation : 0.726930E+00 0.705757E-02 0.1 %
local pseudopotentials : 0.169424E-01 0.164489E-03 0.0 %
non-local pseudopotentials : 0.450464E+00 0.437343E-02 0.0 %
structure factors : 0.245894E-01 0.238732E-03 0.0 %
phase factors : 0.754920E-04 0.732932E-06 0.0 %
masking and packing : 0.797034E+00 0.773819E-02 0.1 %
queue fft : 0.496486E+01 0.482025E-01 0.4 %
queue fft (serial) : 0.184981E+01 0.179593E-01 0.1 %
queue fft (message passing): 0.298937E+01 0.290230E-01 0.2 %
HFX potential : 0.136595E+04 0.132617E+02 98.5 %
non-local psp FFM : 0.252768E+00 0.245406E-02 0.0 %
non-local psp FMF : 0.148941E+00 0.144603E-02 0.0 %
non-local psp FFM A : 0.223571E-01 0.217059E-03 0.0 %
non-local psp FFM B : 0.166208E+00 0.161367E-02 0.0 %
== HFX Counters ==
HFX Evalulations = 103
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Mar 12 23:03:48 2022 <<<
no constraints, skipping 0.000000000000000E+000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 12 -167.63835161 -4.6D-05 0.00261 0.00040 0.01881 0.07894 38919.2
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 1.33702 -0.00261
2 Stretch 1 5 1.46817 -0.00063
3 Stretch 1 15 1.46913 0.00024
4 Stretch 2 3 1.05797 0.00042
5 Stretch 2 4 1.05713 0.00007
6 Stretch 5 6 1.43774 -0.00010
7 Stretch 5 9 1.35190 0.00026
8 Stretch 6 7 1.21860 -0.00016
9 Stretch 6 8 1.22263 -0.00014
10 Stretch 9 10 1.38192 0.00043
11 Stretch 9 19 1.06173 -0.00018
12 Stretch 10 11 1.40834 -0.00002
13 Stretch 10 14 1.37973 -0.00023
14 Stretch 11 12 1.22500 -0.00020
15 Stretch 11 13 1.22473 -0.00031
16 Stretch 14 15 1.35414 0.00005
17 Stretch 14 20 1.06175 -0.00004
18 Stretch 15 16 1.43605 -0.00011
19 Stretch 16 17 1.21925 -0.00027
20 Stretch 16 18 1.22426 0.00056
21 Bend 1 2 3 120.23093 -0.00017
22 Bend 1 2 4 120.43785 0.00005
23 Bend 1 5 6 122.50255 -0.00108
24 Bend 1 5 9 123.65087 -0.00009
25 Bend 1 15 14 123.32404 -0.00026
26 Bend 1 15 16 122.77484 -0.00000
27 Bend 2 1 5 123.95941 -0.00078
28 Bend 2 1 15 124.72574 0.00035
29 Bend 3 2 4 119.33083 0.00012
30 Bend 5 1 15 111.31404 0.00043
31 Bend 5 6 7 119.26339 -0.00061
32 Bend 5 6 8 118.61488 0.00092
33 Bend 5 9 10 120.94003 -0.00012
34 Bend 5 9 19 119.35301 0.00004
35 Bend 6 5 9 113.84461 0.00117
36 Bend 7 6 8 122.11467 -0.00031
37 Bend 9 10 11 120.25257 0.00034
38 Bend 9 10 14 119.50348 -0.00005
39 Bend 10 9 19 119.69448 0.00008
40 Bend 10 11 12 118.58249 0.00037
41 Bend 10 11 13 118.47539 -0.00018
42 Bend 10 14 15 121.19856 0.00009
43 Bend 10 14 20 119.67877 0.00002
44 Bend 11 10 14 120.24376 -0.00029
45 Bend 12 11 13 122.94210 -0.00019
46 Bend 14 15 16 113.89926 0.00026
47 Bend 15 14 20 119.11478 -0.00011
48 Bend 15 16 17 119.32885 -0.00010
49 Bend 15 16 18 118.81083 0.00062
50 Bend 17 16 18 121.85577 -0.00052
51 Torsion 1 5 6 7 -21.11934 0.00006
52 Torsion 1 5 6 8 159.82724 -0.00004
53 Torsion 1 5 9 10 2.70345 0.00017
54 Torsion 1 5 9 19 -178.58512 0.00002
55 Torsion 1 15 14 10 2.33723 0.00016
56 Torsion 1 15 14 20 -178.68805 0.00003
57 Torsion 1 15 16 17 -15.80017 -0.00006
58 Torsion 1 15 16 18 164.96148 -0.00002
59 Torsion 2 1 5 6 -1.08260 -0.00004
60 Torsion 2 1 5 9 178.37549 -0.00004
61 Torsion 2 1 15 14 179.11759 -0.00012
62 Torsion 2 1 15 16 -0.35625 -0.00010
63 Torsion 3 2 1 5 4.61695 -0.00001
64 Torsion 3 2 1 15 -175.73926 0.00003
65 Torsion 4 2 1 5 -175.61223 -0.00004
66 Torsion 4 2 1 15 4.03156 -0.00000
67 Torsion 5 1 15 14 -1.19956 -0.00008
68 Torsion 5 1 15 16 179.32660 -0.00007
69 Torsion 5 9 10 11 178.30294 -0.00010
70 Torsion 5 9 10 14 -1.54201 -0.00010
71 Torsion 6 5 1 15 179.23166 -0.00008
72 Torsion 6 5 9 10 -177.79622 0.00016
73 Torsion 6 5 9 19 0.91520 0.00001
74 Torsion 7 6 5 9 159.37386 0.00007
75 Torsion 8 6 5 9 -19.67957 -0.00004
76 Torsion 9 5 1 15 -1.31025 -0.00008
77 Torsion 9 10 11 12 -0.63346 -0.00006
78 Torsion 9 10 11 13 179.42193 -0.00001
79 Torsion 9 10 14 15 -0.94130 -0.00007
80 Torsion 9 10 14 20 -179.91031 0.00007
81 Torsion 10 14 15 16 -178.14665 0.00014
82 Torsion 11 10 9 19 -0.40413 0.00005
83 Torsion 11 10 14 15 179.21374 -0.00007
84 Torsion 11 10 14 20 0.24472 0.00007
85 Torsion 12 11 10 14 179.21034 -0.00006
86 Torsion 13 11 10 14 -0.73428 -0.00001
87 Torsion 14 10 9 19 179.75092 0.00005
88 Torsion 14 15 16 17 164.68070 -0.00004
89 Torsion 14 15 16 18 -14.55765 -0.00000
90 Torsion 16 15 14 20 0.82806 0.00001
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Sat Mar 12 23:03:49 2022 <<<
================ input data ========================
input psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H4C7N3O6-tnt-0-/pspw-pbe0-151724.movecs
number of processors used: 72
processor grid : 72 x 1
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE0 (White and Bird) parameterization
- HFX relaxed
- HFX restricted orbitals : 1 2 3 4 5 6 7 8 9 10
- HFX restricted orbitals : 11 12 13 14 15 16 17 18 19 20
- HFX restricted orbitals : 21 22 23 24 25 26 27 28 29 30
- HFX restricted orbitals : 31 32 33 34 35 36 37 38 39 40
- HFX restricted orbitals : 41 42
- HFX free-space coulomb solver
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
elements involved in the cluster:
1: 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: 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
3: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
total charge: -1.000
atomic composition:
C : 7 H : 4 N : 3 O : 6
number of electrons: spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
number of orbitals : spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -14.301 24.388 -1.151 >
a2=< 22.634 13.241 -0.669 >
a3=< 0.026 0.853 17.757 >
reciprocal: b1=< -0.112 0.191 -0.009 >
b2=< 0.207 0.121 -0.006 >
b3=< 0.001 0.017 0.353 >
lattice: a= 28.295 b= 26.231 c= 17.777
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 13194.4
density cutoff=100.000 fft=128x120x 84( 315057 waves 4375 per task)
wavefnc cutoff= 50.000 fft=128x120x 84( 111423 waves 1547 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 Sat Mar 12 23:03:58 2022 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1676381461E+03 -0.90173E-04 0.60060E-02
20 -0.1676383738E+03 -0.40050E-05 0.94187E-05
30 -0.1676383860E+03 -0.28768E-06 0.78002E-06
40 -0.1676383868E+03 -0.94054E-07 0.23314E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Mar 12 23:21:50 2022 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1676383868E+03 ( -0.83819E+01/ion)
total orbital energy: -0.4060370038E+02 ( -0.96675E+00/electron)
hartree energy : 0.7088454989E+03 ( 0.16877E+02/electron)
exc-corr energy : -0.3267555831E+02 ( -0.77799E+00/electron)
HF exchange energy : -0.9691561882E+01 ( -0.23075E+00/electron)
ion-ion energy : 0.5623642281E+03 ( 0.28118E+02/ion)
kinetic (planewave) : 0.1176600444E+03 ( 0.28014E+01/electron)
V_local (planewave) : -0.1508661045E+04 ( -0.35921E+02/electron)
V_nl (planewave) : -0.5479992718E+01 ( -0.13048E+00/electron)
V_Coul (planewave) : 0.1417690998E+04 ( 0.33755E+02/electron)
V_xc. (planewave) : -0.4243058075E+02 ( -0.10103E+01/electron)
K.S. HFX energy : -0.1938312376E+02 ( -0.46150E+00/electron)
Virial Coefficient : -0.1180354994E+01
orbital energies:
-0.8895124E-01 ( -2.421eV)
-0.1791443E+00 ( -4.875eV)
-0.1823868E+00 ( -4.963eV)
-0.1849344E+00 ( -5.032eV)
-0.1994447E+00 ( -5.427eV)
-0.2011126E+00 ( -5.473eV)
-0.2033354E+00 ( -5.533eV)
-0.2082980E+00 ( -5.668eV)
-0.2108211E+00 ( -5.737eV)
-0.2140698E+00 ( -5.825eV)
-0.2173769E+00 ( -5.915eV)
-0.2217675E+00 ( -6.035eV)
-0.2792349E+00 ( -7.598eV)
-0.2987857E+00 ( -8.130eV)
-0.3092169E+00 ( -8.414eV)
-0.3135058E+00 ( -8.531eV)
-0.3822506E+00 ( -10.402eV)
-0.3848948E+00 ( -10.474eV)
-0.4092891E+00 ( -11.137eV)
-0.4123304E+00 ( -11.220eV)
-0.4267185E+00 ( -11.612eV)
-0.4278588E+00 ( -11.643eV)
-0.4344451E+00 ( -11.822eV)
-0.4371527E+00 ( -11.896eV)
-0.4406256E+00 ( -11.990eV)
-0.4488394E+00 ( -12.214eV)
-0.4655870E+00 ( -12.669eV)
-0.4940509E+00 ( -13.444eV)
-0.4957172E+00 ( -13.489eV)
-0.5415641E+00 ( -14.737eV)
-0.6151584E+00 ( -16.739eV)
-0.6364218E+00 ( -17.318eV)
-0.6655172E+00 ( -18.110eV)
-0.7474335E+00 ( -20.339eV)
-0.7490711E+00 ( -20.383eV)
-0.8218848E+00 ( -22.365eV)
-0.9628549E+00 ( -26.201eV)
-0.9678744E+00 ( -26.337eV)
-0.9705639E+00 ( -26.411eV)
-0.1145448E+01 ( -31.169eV)
-0.1151736E+01 ( -31.341eV)
-0.1154177E+01 ( -31.407eV)
Total PSPW energy : -0.1676383868E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( 0.0042, -0.0070, -0.0006 )
spin down ( 0.0042, -0.0070, -0.0006 )
total ( 0.0042, -0.0070, -0.0006 )
ionic ( 0.0027, -0.0034, -0.0007 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.1281, 0.2995, -0.0079 ) au
|mu| = 0.3259 au, 0.8282 Debye
output psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H4C7N3O6-tnt-0-/pspw-pbe0-151724.movecs
== Timing ==
cputime in seconds
prologue : 0.943192E+01
main loop : 0.107160E+04
epilogue : 0.157487E+01
total : 0.108260E+04
cputime/step: 0.133950E+02 ( 80 evalulations, 35 linesearches)
Time spent doing total step percent
total time : 0.108260E+04 0.135326E+02 100.0 %
i/o time : 0.236363E+01 0.295454E-01 0.2 %
FFTs : 0.101882E+04 0.127353E+02 94.1 %
dot products : 0.313988E+00 0.392486E-02 0.0 %
geodesic : 0.405535E+00 0.506919E-02 0.0 %
ffm_dgemm : 0.702157E-01 0.877696E-03 0.0 %
fmf_dgemm : 0.296118E+00 0.370147E-02 0.0 %
mmm_dgemm : 0.850594E-02 0.106324E-03 0.0 %
m_diagonalize : 0.935217E-02 0.116902E-03 0.0 %
exchange correlation : 0.562277E+00 0.702846E-02 0.1 %
local pseudopotentials : 0.401070E-02 0.501337E-04 0.0 %
non-local pseudopotentials : 0.326282E+00 0.407852E-02 0.0 %
structure factors : 0.181372E-01 0.226715E-03 0.0 %
phase factors : 0.733190E-04 0.916487E-06 0.0 %
masking and packing : 0.661485E+00 0.826856E-02 0.1 %
queue fft : 0.394533E+01 0.493167E-01 0.4 %
queue fft (serial) : 0.147433E+01 0.184292E-01 0.1 %
queue fft (message passing): 0.237246E+01 0.296558E-01 0.2 %
HFX potential : 0.106406E+04 0.133008E+02 98.3 %
non-local psp FFM : 0.182853E+00 0.228566E-02 0.0 %
non-local psp FMF : 0.120080E+00 0.150100E-02 0.0 %
non-local psp FFM A : 0.165567E-01 0.206959E-03 0.0 %
non-local psp FFM B : 0.127426E+00 0.159282E-02 0.0 %
== HFX Counters ==
HFX Evalulations = 80
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Mar 12 23:21:51 2022 <<<
Line search:
step= 1.00 grad=-7.1D-05 hess= 3.6D-05 energy= -167.638387 mode=accept
new step= 1.00 predicted energy= -167.638387
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
--------
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 -0.70888609 1.19380652 -0.05586073
2 C 6.0000 -1.38577610 2.34929719 -0.10565084
3 H 1.0000 -0.86934291 3.26632807 -0.20937443
4 H 1.0000 -2.44096514 2.35401291 -0.04414484
5 C 6.0000 0.75602026 1.09791366 -0.04499745
6 N 7.0000 1.61043492 2.25335564 -0.10918067
7 O 8.0000 1.16871447 3.30023695 -0.54974360
8 O 8.0000 2.76751914 2.14246014 0.26965167
9 C 6.0000 1.42950699 -0.07113915 0.03459539
10 C 6.0000 0.75743014 -1.27764638 0.06385156
11 N 7.0000 1.47712557 -2.48767196 0.11513547
12 O 8.0000 2.70140461 -2.44067006 0.12262212
13 O 8.0000 0.85129453 -3.54021720 0.14967246
14 C 6.0000 -0.62239839 -1.28832068 0.03904756
15 C 6.0000 -1.33080185 -0.13536069 0.00279709
16 N 7.0000 -2.75554184 -0.32621295 0.01603104
17 O 8.0000 -3.48314858 0.62055283 0.26224379
18 O 8.0000 -3.19969282 -1.44330252 -0.21113071
19 H 1.0000 2.49101054 -0.06106614 0.05961221
20 H 1.0000 -1.14039092 -2.21487618 0.06008901
Atomic Mass
-----------
C 12.000000
H 1.007825
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1092.3289334043
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.3472231319 -0.4828671254 -0.0580068794
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Sat Mar 12 23:21:51 2022 <<<
================ input data ========================
input psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H4C7N3O6-tnt-0-/pspw-pbe0-151724.movecs
number of processors used: 72
processor grid : 72 x 1
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE0 (White and Bird) parameterization
- HFX relaxed
- HFX restricted orbitals : 1 2 3 4 5 6 7 8 9 10
- HFX restricted orbitals : 11 12 13 14 15 16 17 18 19 20
- HFX restricted orbitals : 21 22 23 24 25 26 27 28 29 30
- HFX restricted orbitals : 31 32 33 34 35 36 37 38 39 40
- HFX restricted orbitals : 41 42
- HFX free-space coulomb solver
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
elements involved in the cluster:
1: 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: 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
3: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
total charge: -1.000
atomic composition:
C : 7 H : 4 N : 3 O : 6
number of electrons: spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
number of orbitals : spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -14.301 24.388 -1.151 >
a2=< 22.634 13.241 -0.669 >
a3=< 0.026 0.853 17.757 >
reciprocal: b1=< -0.112 0.191 -0.009 >
b2=< 0.207 0.121 -0.006 >
b3=< 0.001 0.017 0.353 >
lattice: a= 28.295 b= 26.231 c= 17.777
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 13194.4
density cutoff=100.000 fft=128x120x 84( 315057 waves 4375 per task)
wavefnc cutoff= 50.000 fft=128x120x 84( 111423 waves 1547 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 Sat Mar 12 23:22:01 2022 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1676383869E+03 -0.41990E-07 0.62889E-11
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Mar 12 23:23:08 2022 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1676383869E+03 ( -0.83819E+01/ion)
total orbital energy: -0.4060370252E+02 ( -0.96675E+00/electron)
hartree energy : 0.7088454967E+03 ( 0.16877E+02/electron)
exc-corr energy : -0.3267555815E+02 ( -0.77799E+00/electron)
HF exchange energy : -0.9691561856E+01 ( -0.23075E+00/electron)
ion-ion energy : 0.5623642281E+03 ( 0.28118E+02/ion)
kinetic (planewave) : 0.1176600433E+03 ( 0.28014E+01/electron)
V_local (planewave) : -0.1508661043E+04 ( -0.35921E+02/electron)
V_nl (planewave) : -0.5479992254E+01 ( -0.13048E+00/electron)
V_Coul (planewave) : 0.1417690993E+04 ( 0.33755E+02/electron)
V_xc. (planewave) : -0.4243058055E+02 ( -0.10103E+01/electron)
K.S. HFX energy : -0.1938312371E+02 ( -0.46150E+00/electron)
Virial Coefficient : -0.1180355014E+01
orbital energies:
-0.8895114E-01 ( -2.421eV)
-0.1791443E+00 ( -4.875eV)
-0.1823868E+00 ( -4.963eV)
-0.1849346E+00 ( -5.032eV)
-0.1994448E+00 ( -5.427eV)
-0.2011126E+00 ( -5.473eV)
-0.2033355E+00 ( -5.533eV)
-0.2082981E+00 ( -5.668eV)
-0.2108212E+00 ( -5.737eV)
-0.2140698E+00 ( -5.825eV)
-0.2173769E+00 ( -5.915eV)
-0.2217675E+00 ( -6.035eV)
-0.2792348E+00 ( -7.598eV)
-0.2987857E+00 ( -8.130eV)
-0.3092168E+00 ( -8.414eV)
-0.3135058E+00 ( -8.531eV)
-0.3822506E+00 ( -10.402eV)
-0.3848947E+00 ( -10.474eV)
-0.4092892E+00 ( -11.137eV)
-0.4123305E+00 ( -11.220eV)
-0.4267186E+00 ( -11.612eV)
-0.4278588E+00 ( -11.643eV)
-0.4344451E+00 ( -11.822eV)
-0.4371528E+00 ( -11.896eV)
-0.4406257E+00 ( -11.990eV)
-0.4488394E+00 ( -12.214eV)
-0.4655871E+00 ( -12.669eV)
-0.4940509E+00 ( -13.444eV)
-0.4957172E+00 ( -13.489eV)
-0.5415640E+00 ( -14.737eV)
-0.6151585E+00 ( -16.739eV)
-0.6364218E+00 ( -17.318eV)
-0.6655170E+00 ( -18.110eV)
-0.7474335E+00 ( -20.339eV)
-0.7490711E+00 ( -20.383eV)
-0.8218848E+00 ( -22.365eV)
-0.9628550E+00 ( -26.201eV)
-0.9678745E+00 ( -26.337eV)
-0.9705639E+00 ( -26.411eV)
-0.1145448E+01 ( -31.169eV)
-0.1151736E+01 ( -31.341eV)
-0.1154176E+01 ( -31.407eV)
Total PSPW energy : -0.1676383869E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( 0.0042, -0.0070, -0.0006 )
spin down ( 0.0042, -0.0070, -0.0006 )
total ( 0.0042, -0.0070, -0.0006 )
ionic ( 0.0027, -0.0034, -0.0007 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.1281, 0.2995, -0.0079 ) au
|mu| = 0.3258 au, 0.8282 Debye
Translation force removed: ( -0.00002 0.00002 0.00000)
============= Ion Gradients =================
Ion Forces:
1 C ( -0.000308 0.000700 -0.000182 )
2 C ( 0.000366 -0.000422 0.000075 )
3 H ( 0.000143 0.000046 -0.000116 )
4 H ( 0.000168 0.000161 0.000104 )
5 C ( -0.000560 0.000116 0.000292 )
6 N ( -0.000106 0.000256 0.000281 )
7 O ( 0.000038 -0.000186 0.000045 )
8 O ( 0.000262 -0.000142 0.000038 )
9 C ( 0.000413 -0.000229 -0.000524 )
10 C ( 0.000022 -0.000301 0.000050 )
11 N ( 0.000126 -0.000330 -0.000021 )
12 O ( -0.000053 0.000378 0.000025 )
13 O ( -0.000220 0.000285 -0.000074 )
14 C ( -0.000067 -0.000399 0.000479 )
15 C ( -0.000063 0.000579 -0.000250 )
16 N ( 0.000245 0.000133 -0.000509 )
17 O ( -0.000194 -0.000160 0.000180 )
18 O ( 0.000058 -0.000294 0.000061 )
19 H ( -0.000041 0.000084 -0.000068 )
20 H ( -0.000072 -0.000013 -0.000020 )
C.O.M. ( -0.000000 0.000000 0.000000 )
===============================================
|F| = 0.201744E-02
|F|/nion = 0.100872E-03
max|Fatom|= 0.785860E-03 ( 0.040eV/Angstrom)
output psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H4C7N3O6-tnt-0-/pspw-pbe0-151724.movecs
== Timing ==
cputime in seconds
prologue : 0.945203E+01
main loop : 0.670993E+02
epilogue : 0.155975E+01
total : 0.781111E+02
cputime/step: 0.134199E+02 ( 5 evalulations, 1 linesearches)
Time spent doing total step percent
total time : 0.781125E+02 0.156225E+02 100.0 %
i/o time : 0.238021E+01 0.476042E+00 3.0 %
FFTs : 0.637015E+02 0.127403E+02 81.6 %
dot products : 0.353557E-01 0.707113E-02 0.0 %
geodesic : 0.107350E-01 0.214701E-02 0.0 %
ffm_dgemm : 0.200993E-02 0.401987E-03 0.0 %
fmf_dgemm : 0.916564E-02 0.183313E-02 0.0 %
mmm_dgemm : 0.234628E-03 0.469256E-04 0.0 %
m_diagonalize : 0.512803E-03 0.102561E-03 0.0 %
exchange correlation : 0.351734E-01 0.703469E-02 0.0 %
local pseudopotentials : 0.172280E-01 0.344561E-02 0.0 %
non-local pseudopotentials : 0.385104E-01 0.770209E-02 0.0 %
structure factors : 0.176007E-02 0.352013E-03 0.0 %
phase factors : 0.721560E-04 0.144312E-04 0.0 %
masking and packing : 0.515315E-01 0.103063E-01 0.1 %
queue fft : 0.248207E+00 0.496413E-01 0.3 %
queue fft (serial) : 0.908462E-01 0.181692E-01 0.1 %
queue fft (message passing): 0.150969E+00 0.301939E-01 0.2 %
HFX potential : 0.665209E+02 0.133042E+02 85.2 %
non-local psp FFM : 0.110204E-01 0.220408E-02 0.0 %
non-local psp FMF : 0.737991E-02 0.147598E-02 0.0 %
non-local psp FFM A : 0.977286E-03 0.195457E-03 0.0 %
non-local psp FFM B : 0.778636E-02 0.155727E-02 0.0 %
== HFX Counters ==
HFX Evalulations = 5
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Mar 12 23:23:10 2022 <<<
no constraints, skipping 0.000000000000000E+000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 13 -167.63838685 -3.5D-05 0.00060 0.00017 0.00661 0.02206 40080.3
ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.34008 0.00055
2 Stretch 1 5 1.46808 0.00014
3 Stretch 1 15 1.46864 -0.00036
4 Stretch 2 3 1.05755 -0.00009
5 Stretch 2 4 1.05699 0.00014
6 Stretch 5 6 1.43847 0.00000
7 Stretch 5 9 1.35152 -0.00021
8 Stretch 6 7 1.21868 0.00017
9 Stretch 6 8 1.22256 -0.00024
10 Stretch 9 10 1.38138 0.00002
11 Stretch 9 19 1.06185 0.00005
12 Stretch 10 11 1.40881 0.00034
13 Stretch 10 14 1.38009 0.00004
14 Stretch 11 12 1.22520 0.00003
15 Stretch 11 13 1.22503 0.00014
16 Stretch 14 15 1.35369 -0.00033
17 Stretch 14 20 1.06173 -0.00006
18 Stretch 15 16 1.43753 0.00004
19 Stretch 16 17 1.21918 -0.00001
20 Stretch 16 18 1.22342 -0.00026
21 Bend 1 2 3 120.30936 0.00011
22 Bend 1 2 4 120.39345 -0.00012
23 Bend 1 5 6 122.67641 -0.00003
24 Bend 1 5 9 123.65399 -0.00020
25 Bend 1 15 14 123.38746 0.00004
26 Bend 1 15 16 122.69865 -0.00060
27 Bend 2 1 5 124.09832 0.00026
28 Bend 2 1 15 124.60779 -0.00046
29 Bend 3 2 4 119.29702 0.00001
30 Bend 5 1 15 111.29296 0.00020
31 Bend 5 6 7 119.39652 0.00003
32 Bend 5 6 8 118.39044 0.00004
33 Bend 5 9 10 120.95025 -0.00005
34 Bend 5 9 19 119.42866 0.00008
35 Bend 6 5 9 113.66817 0.00023
36 Bend 7 6 8 122.20753 -0.00007
37 Bend 9 10 11 120.15866 0.00010
38 Bend 9 10 14 119.52533 -0.00001
39 Bend 10 9 19 119.61412 -0.00002
40 Bend 10 11 12 118.53789 0.00018
41 Bend 10 11 13 118.55549 0.00010
42 Bend 10 14 15 121.13845 0.00002
43 Bend 10 14 20 119.61553 -0.00003
44 Bend 11 10 14 120.31580 -0.00009
45 Bend 12 11 13 122.90661 -0.00029
46 Bend 14 15 16 113.91213 0.00056
47 Bend 15 14 20 119.24214 0.00001
48 Bend 15 16 17 119.35712 -0.00027
49 Bend 15 16 18 118.64142 0.00023
50 Bend 17 16 18 121.99878 0.00004
51 Torsion 1 5 6 7 -20.81996 0.00002
52 Torsion 1 5 6 8 160.01526 -0.00006
53 Torsion 1 5 9 10 2.34997 0.00012
54 Torsion 1 5 9 19 -178.61389 0.00004
55 Torsion 1 15 14 10 2.00660 0.00010
56 Torsion 1 15 14 20 -178.71214 0.00004
57 Torsion 1 15 16 17 -15.47477 0.00011
58 Torsion 1 15 16 18 165.10892 -0.00011
59 Torsion 2 1 5 6 -1.02663 -0.00005
60 Torsion 2 1 5 9 178.51022 -0.00006
61 Torsion 2 1 15 14 179.32147 -0.00006
62 Torsion 2 1 15 16 -0.16522 -0.00004
63 Torsion 3 2 1 5 4.34601 -0.00007
64 Torsion 3 2 1 15 -176.03648 -0.00005
65 Torsion 4 2 1 5 -175.80570 -0.00006
66 Torsion 4 2 1 15 3.81181 -0.00005
67 Torsion 5 1 15 14 -1.01847 -0.00005
68 Torsion 5 1 15 16 179.49484 -0.00002
69 Torsion 5 9 10 11 178.49863 -0.00007
70 Torsion 5 9 10 14 -1.33769 -0.00007
71 Torsion 6 5 1 15 179.31125 -0.00006
72 Torsion 6 5 9 10 -178.07568 0.00012
73 Torsion 6 5 9 19 0.96046 0.00004
74 Torsion 7 6 5 9 159.60097 0.00003
75 Torsion 8 6 5 9 -19.56381 -0.00005
76 Torsion 9 5 1 15 -1.15190 -0.00007
77 Torsion 9 10 11 12 -0.54453 -0.00003
78 Torsion 9 10 11 13 179.48722 -0.00001
79 Torsion 9 10 14 15 -0.80775 -0.00005
80 Torsion 9 10 14 20 179.91364 0.00002
81 Torsion 10 14 15 16 -178.46591 0.00008
82 Torsion 11 10 9 19 -0.53574 0.00001
83 Torsion 11 10 14 15 179.35619 -0.00004
84 Torsion 11 10 14 20 0.07758 0.00002
85 Torsion 12 11 10 14 179.29049 -0.00003
86 Torsion 13 11 10 14 -0.67777 -0.00001
87 Torsion 14 10 9 19 179.62794 0.00001
88 Torsion 14 15 16 17 164.99407 0.00014
89 Torsion 14 15 16 18 -14.42224 -0.00008
90 Torsion 16 15 14 20 0.81535 0.00001
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Sat Mar 12 23:23:10 2022 <<<
================ input data ========================
input psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H4C7N3O6-tnt-0-/pspw-pbe0-151724.movecs
number of processors used: 72
processor grid : 72 x 1
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE0 (White and Bird) parameterization
- HFX relaxed
- HFX restricted orbitals : 1 2 3 4 5 6 7 8 9 10
- HFX restricted orbitals : 11 12 13 14 15 16 17 18 19 20
- HFX restricted orbitals : 21 22 23 24 25 26 27 28 29 30
- HFX restricted orbitals : 31 32 33 34 35 36 37 38 39 40
- HFX restricted orbitals : 41 42
- HFX free-space coulomb solver
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
elements involved in the cluster:
1: 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: 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
3: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
total charge: -1.000
atomic composition:
C : 7 H : 4 N : 3 O : 6
number of electrons: spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
number of orbitals : spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -14.301 24.388 -1.151 >
a2=< 22.634 13.241 -0.669 >
a3=< 0.026 0.853 17.757 >
reciprocal: b1=< -0.112 0.191 -0.009 >
b2=< 0.207 0.121 -0.006 >
b3=< 0.001 0.017 0.353 >
lattice: a= 28.295 b= 26.231 c= 17.777
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 13194.4
density cutoff=100.000 fft=128x120x 84( 315057 waves 4375 per task)
wavefnc cutoff= 50.000 fft=128x120x 84( 111423 waves 1547 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 Sat Mar 12 23:23:19 2022 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1676383313E+03 -0.24173E-04 0.15296E-02
20 -0.1676383926E+03 -0.10601E-05 0.27791E-05
30 -0.1676383959E+03 -0.80437E-07 0.21542E-06
40 -0.1676383960E+03 -0.64098E-07 0.47982E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Mar 12 23:39:10 2022 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1676383960E+03 ( -0.83819E+01/ion)
total orbital energy: -0.4060200868E+02 ( -0.96671E+00/electron)
hartree energy : 0.7088524623E+03 ( 0.16877E+02/electron)
exc-corr energy : -0.3267538117E+02 ( -0.77799E+00/electron)
HF exchange energy : -0.9691498341E+01 ( -0.23075E+00/electron)
ion-ion energy : 0.5623696089E+03 ( 0.28118E+02/ion)
kinetic (planewave) : 0.1176587823E+03 ( 0.28014E+01/electron)
V_local (planewave) : -0.1508672671E+04 ( -0.35921E+02/electron)
V_nl (planewave) : -0.5479698560E+01 ( -0.13047E+00/electron)
V_Coul (planewave) : 0.1417704925E+04 ( 0.33755E+02/electron)
V_xc. (planewave) : -0.4243034895E+02 ( -0.10102E+01/electron)
K.S. HFX energy : -0.1938299668E+02 ( -0.46150E+00/electron)
Virial Coefficient : -0.1180343631E+01
orbital energies:
-0.8897503E-01 ( -2.421eV)
-0.1792092E+00 ( -4.877eV)
-0.1823159E+00 ( -4.961eV)
-0.1851163E+00 ( -5.037eV)
-0.1993718E+00 ( -5.425eV)
-0.2010769E+00 ( -5.472eV)
-0.2033275E+00 ( -5.533eV)
-0.2083661E+00 ( -5.670eV)
-0.2107661E+00 ( -5.735eV)
-0.2140411E+00 ( -5.824eV)
-0.2173461E+00 ( -5.914eV)
-0.2217055E+00 ( -6.033eV)
-0.2792238E+00 ( -7.598eV)
-0.2987045E+00 ( -8.128eV)
-0.3092784E+00 ( -8.416eV)
-0.3134491E+00 ( -8.529eV)
-0.3822694E+00 ( -10.402eV)
-0.3848824E+00 ( -10.473eV)
-0.4093742E+00 ( -11.140eV)
-0.4122412E+00 ( -11.218eV)
-0.4266216E+00 ( -11.609eV)
-0.4278232E+00 ( -11.642eV)
-0.4343645E+00 ( -11.820eV)
-0.4372408E+00 ( -11.898eV)
-0.4405423E+00 ( -11.988eV)
-0.4487278E+00 ( -12.211eV)
-0.4656716E+00 ( -12.672eV)
-0.4939705E+00 ( -13.442eV)
-0.4956856E+00 ( -13.488eV)
-0.5416373E+00 ( -14.739eV)
-0.6149830E+00 ( -16.735eV)
-0.6363034E+00 ( -17.315eV)
-0.6655740E+00 ( -18.111eV)
-0.7473879E+00 ( -20.338eV)
-0.7489481E+00 ( -20.380eV)
-0.8217861E+00 ( -22.362eV)
-0.9631275E+00 ( -26.208eV)
-0.9677974E+00 ( -26.335eV)
-0.9705066E+00 ( -26.409eV)
-0.1145543E+01 ( -31.172eV)
-0.1151597E+01 ( -31.337eV)
-0.1154125E+01 ( -31.406eV)
Total PSPW energy : -0.1676383960E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( 0.0043, -0.0075, -0.0004 )
spin down ( 0.0043, -0.0075, -0.0004 )
total ( 0.0043, -0.0075, -0.0004 )
ionic ( 0.0028, -0.0040, -0.0005 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.1285, 0.2980, -0.0089 ) au
|mu| = 0.3246 au, 0.8251 Debye
output psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H4C7N3O6-tnt-0-/pspw-pbe0-151724.movecs
== Timing ==
cputime in seconds
prologue : 0.938534E+01
main loop : 0.951370E+03
epilogue : 0.156452E+01
total : 0.962320E+03
cputime/step: 0.133996E+02 ( 71 evalulations, 31 linesearches)
Time spent doing total step percent
total time : 0.962321E+03 0.135538E+02 100.0 %
i/o time : 0.231038E+01 0.325406E-01 0.2 %
FFTs : 0.905378E+03 0.127518E+02 94.1 %
dot products : 0.288624E+00 0.406513E-02 0.0 %
geodesic : 0.355638E+00 0.500899E-02 0.0 %
ffm_dgemm : 0.634691E-01 0.893931E-03 0.0 %
fmf_dgemm : 0.256840E+00 0.361747E-02 0.0 %
mmm_dgemm : 0.712245E-02 0.100316E-03 0.0 %
m_diagonalize : 0.832676E-02 0.117278E-03 0.0 %
exchange correlation : 0.498686E+00 0.702374E-02 0.1 %
local pseudopotentials : 0.410475E-02 0.578134E-04 0.0 %
non-local pseudopotentials : 0.289538E+00 0.407800E-02 0.0 %
structure factors : 0.163377E-01 0.230108E-03 0.0 %
phase factors : 0.941170E-04 0.132559E-05 0.0 %
masking and packing : 0.573795E+00 0.808161E-02 0.1 %
queue fft : 0.347410E+01 0.489310E-01 0.4 %
queue fft (serial) : 0.129739E+01 0.182731E-01 0.1 %
queue fft (message passing): 0.208972E+01 0.294326E-01 0.2 %
HFX potential : 0.944702E+03 0.133057E+02 98.2 %
non-local psp FFM : 0.164748E+00 0.232039E-02 0.0 %
non-local psp FMF : 0.103831E+00 0.146241E-02 0.0 %
non-local psp FFM A : 0.147730E-01 0.208071E-03 0.0 %
non-local psp FFM B : 0.113786E+00 0.160262E-02 0.0 %
== HFX Counters ==
HFX Evalulations = 71
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Mar 12 23:39:12 2022 <<<
Line search:
step= 1.00 grad=-1.7D-05 hess= 8.0D-06 energy= -167.638396 mode=accept
new step= 1.00 predicted energy= -167.638396
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
--------
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 -0.70976526 1.19480125 -0.05631371
2 C 6.0000 -1.38537576 2.35084708 -0.10570330
3 H 1.0000 -0.86763736 3.26692076 -0.21161155
4 H 1.0000 -2.44031503 2.35723376 -0.04141779
5 C 6.0000 0.75498839 1.09802427 -0.04523147
6 N 7.0000 1.61111767 2.25253597 -0.10779446
7 O 8.0000 1.17054432 3.30103042 -0.54499570
8 O 8.0000 2.76897557 2.13870235 0.26849775
9 C 6.0000 1.42876129 -0.07129733 0.03237321
10 C 6.0000 0.75676104 -1.27762170 0.06363586
11 N 7.0000 1.47724025 -2.48689319 0.11525354
12 O 8.0000 2.70143364 -2.43768805 0.12209785
13 O 8.0000 0.85157252 -3.53929145 0.15104140
14 C 6.0000 -0.62310925 -1.28813029 0.04053122
15 C 6.0000 -1.33141941 -0.13459018 0.00231978
16 N 7.0000 -2.75604313 -0.32794346 0.01456829
17 O 8.0000 -3.48601687 0.61771713 0.25805449
18 O 8.0000 -3.19725106 -1.44718996 -0.20903306
19 H 1.0000 2.49018488 -0.06101839 0.05643572
20 H 1.0000 -1.14112992 -2.21466900 0.06255801
Atomic Mass
-----------
C 12.000000
H 1.007825
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1092.3366213300
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.3522775865 -0.5465001426 -0.0470023028
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Sat Mar 12 23:39:12 2022 <<<
================ input data ========================
input psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H4C7N3O6-tnt-0-/pspw-pbe0-151724.movecs
number of processors used: 72
processor grid : 72 x 1
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE0 (White and Bird) parameterization
- HFX relaxed
- HFX restricted orbitals : 1 2 3 4 5 6 7 8 9 10
- HFX restricted orbitals : 11 12 13 14 15 16 17 18 19 20
- HFX restricted orbitals : 21 22 23 24 25 26 27 28 29 30
- HFX restricted orbitals : 31 32 33 34 35 36 37 38 39 40
- HFX restricted orbitals : 41 42
- HFX free-space coulomb solver
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
elements involved in the cluster:
1: 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: 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
3: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
total charge: -1.000
atomic composition:
C : 7 H : 4 N : 3 O : 6
number of electrons: spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
number of orbitals : spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -14.301 24.388 -1.151 >
a2=< 22.634 13.241 -0.669 >
a3=< 0.026 0.853 17.757 >
reciprocal: b1=< -0.112 0.191 -0.009 >
b2=< 0.207 0.121 -0.006 >
b3=< 0.001 0.017 0.353 >
lattice: a= 28.295 b= 26.231 c= 17.777
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 13194.4
density cutoff=100.000 fft=128x120x 84( 315057 waves 4375 per task)
wavefnc cutoff= 50.000 fft=128x120x 84( 111423 waves 1547 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 Sat Mar 12 23:39:22 2022 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1676383960E+03 -0.28253E-07 0.50398E-11
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Mar 12 23:40:29 2022 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1676383960E+03 ( -0.83819E+01/ion)
total orbital energy: -0.4060201083E+02 ( -0.96671E+00/electron)
hartree energy : 0.7088524601E+03 ( 0.16877E+02/electron)
exc-corr energy : -0.3267538103E+02 ( -0.77799E+00/electron)
HF exchange energy : -0.9691498317E+01 ( -0.23075E+00/electron)
ion-ion energy : 0.5623696089E+03 ( 0.28118E+02/ion)
kinetic (planewave) : 0.1176587817E+03 ( 0.28014E+01/electron)
V_local (planewave) : -0.1508672669E+04 ( -0.35921E+02/electron)
V_nl (planewave) : -0.5479698495E+01 ( -0.13047E+00/electron)
V_Coul (planewave) : 0.1417704920E+04 ( 0.33755E+02/electron)
V_xc. (planewave) : -0.4243034876E+02 ( -0.10102E+01/electron)
K.S. HFX energy : -0.1938299663E+02 ( -0.46150E+00/electron)
Virial Coefficient : -0.1180343650E+01
orbital energies:
-0.8897496E-01 ( -2.421eV)
-0.1792091E+00 ( -4.877eV)
-0.1823158E+00 ( -4.961eV)
-0.1851166E+00 ( -5.037eV)
-0.1993718E+00 ( -5.425eV)
-0.2010768E+00 ( -5.472eV)
-0.2033274E+00 ( -5.533eV)
-0.2083663E+00 ( -5.670eV)
-0.2107663E+00 ( -5.735eV)
-0.2140411E+00 ( -5.824eV)
-0.2173460E+00 ( -5.914eV)
-0.2217055E+00 ( -6.033eV)
-0.2792237E+00 ( -7.598eV)
-0.2987045E+00 ( -8.128eV)
-0.3092783E+00 ( -8.416eV)
-0.3134491E+00 ( -8.529eV)
-0.3822694E+00 ( -10.402eV)
-0.3848824E+00 ( -10.473eV)
-0.4093743E+00 ( -11.140eV)
-0.4122413E+00 ( -11.218eV)
-0.4266216E+00 ( -11.609eV)
-0.4278231E+00 ( -11.642eV)
-0.4343646E+00 ( -11.820eV)
-0.4372410E+00 ( -11.898eV)
-0.4405423E+00 ( -11.988eV)
-0.4487278E+00 ( -12.211eV)
-0.4656717E+00 ( -12.672eV)
-0.4939704E+00 ( -13.442eV)
-0.4956856E+00 ( -13.488eV)
-0.5416372E+00 ( -14.739eV)
-0.6149831E+00 ( -16.735eV)
-0.6363035E+00 ( -17.315eV)
-0.6655739E+00 ( -18.111eV)
-0.7473880E+00 ( -20.338eV)
-0.7489481E+00 ( -20.380eV)
-0.8217862E+00 ( -22.362eV)
-0.9631279E+00 ( -26.208eV)
-0.9677973E+00 ( -26.335eV)
-0.9705065E+00 ( -26.409eV)
-0.1145543E+01 ( -31.172eV)
-0.1151597E+01 ( -31.337eV)
-0.1154125E+01 ( -31.406eV)
Total PSPW energy : -0.1676383960E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( 0.0043, -0.0075, -0.0004 )
spin down ( 0.0043, -0.0075, -0.0004 )
total ( 0.0043, -0.0075, -0.0004 )
ionic ( 0.0028, -0.0040, -0.0005 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.1285, 0.2980, -0.0089 ) au
|mu| = 0.3246 au, 0.8250 Debye
Translation force removed: ( -0.00002 0.00002 0.00000)
============= Ion Gradients =================
Ion Forces:
1 C ( -0.000167 0.000375 -0.000119 )
2 C ( 0.000182 -0.000352 0.000085 )
3 H ( 0.000075 0.000049 0.000028 )
4 H ( -0.000014 0.000066 -0.000028 )
5 C ( -0.000092 0.000006 0.000145 )
6 N ( 0.000093 -0.000037 0.000273 )
7 O ( -0.000088 0.000082 -0.000051 )
8 O ( 0.000036 -0.000045 0.000056 )
9 C ( 0.000048 -0.000043 -0.000316 )
10 C ( -0.000070 -0.000050 0.000007 )
11 N ( -0.000032 0.000105 0.000018 )
12 O ( -0.000063 -0.000160 0.000015 )
13 O ( 0.000049 -0.000030 -0.000065 )
14 C ( 0.000081 -0.000016 0.000279 )
15 C ( -0.000060 0.000017 -0.000063 )
16 N ( 0.000195 -0.000037 -0.000165 )
17 O ( 0.000015 -0.000023 0.000022 )
18 O ( -0.000108 0.000165 -0.000093 )
19 H ( -0.000036 0.000075 -0.000059 )
20 H ( -0.000073 0.000067 -0.000012 )
C.O.M. ( -0.000000 -0.000000 0.000000 )
===============================================
|F| = 0.942240E-03
|F|/nion = 0.471120E-04
max|Fatom|= 0.427282E-03 ( 0.022eV/Angstrom)
output psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H4C7N3O6-tnt-0-/pspw-pbe0-151724.movecs
== Timing ==
cputime in seconds
prologue : 0.953097E+01
main loop : 0.671452E+02
epilogue : 0.155084E+01
total : 0.782270E+02
cputime/step: 0.134290E+02 ( 5 evalulations, 1 linesearches)
Time spent doing total step percent
total time : 0.782283E+02 0.156457E+02 100.0 %
i/o time : 0.243250E+01 0.486500E+00 3.1 %
FFTs : 0.637412E+02 0.127482E+02 81.5 %
dot products : 0.345429E-01 0.690859E-02 0.0 %
geodesic : 0.108149E-01 0.216297E-02 0.0 %
ffm_dgemm : 0.201263E-02 0.402525E-03 0.0 %
fmf_dgemm : 0.922234E-02 0.184447E-02 0.0 %
mmm_dgemm : 0.247455E-03 0.494910E-04 0.0 %
m_diagonalize : 0.546204E-03 0.109241E-03 0.0 %
exchange correlation : 0.351448E-01 0.702895E-02 0.0 %
local pseudopotentials : 0.166723E-01 0.333446E-02 0.0 %
non-local pseudopotentials : 0.382811E-01 0.765623E-02 0.0 %
structure factors : 0.173489E-02 0.346979E-03 0.0 %
phase factors : 0.851980E-04 0.170396E-04 0.0 %
masking and packing : 0.526964E-01 0.105393E-01 0.1 %
queue fft : 0.251535E+00 0.503071E-01 0.3 %
queue fft (serial) : 0.913689E-01 0.182738E-01 0.1 %
queue fft (message passing): 0.153794E+00 0.307588E-01 0.2 %
HFX potential : 0.665644E+02 0.133129E+02 85.1 %
non-local psp FFM : 0.111105E-01 0.222211E-02 0.0 %
non-local psp FMF : 0.735838E-02 0.147168E-02 0.0 %
non-local psp FFM A : 0.924962E-03 0.184992E-03 0.0 %
non-local psp FFM B : 0.791068E-02 0.158214E-02 0.0 %
== HFX Counters ==
HFX Evalulations = 5
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Mar 12 23:40:30 2022 <<<
no constraints, skipping 0.000000000000000E+000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 14 -167.63839601 -9.2D-06 0.00036 0.00006 0.00331 0.00898 41121.3
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 1.33990 0.00036
2 Stretch 1 5 1.46799 0.00010
3 Stretch 1 15 1.46873 0.00003
4 Stretch 2 3 1.05757 -0.00005
5 Stretch 2 4 1.05692 -0.00003
6 Stretch 5 6 1.43867 0.00001
7 Stretch 5 9 1.35178 -0.00004
8 Stretch 6 7 1.21844 -0.00014
9 Stretch 6 8 1.22278 -0.00003
10 Stretch 9 10 1.38122 -0.00009
11 Stretch 9 19 1.06175 0.00003
12 Stretch 10 11 1.40858 -0.00008
13 Stretch 10 14 1.38010 0.00002
14 Stretch 11 12 1.22520 0.00004
15 Stretch 11 13 1.22486 0.00002
16 Stretch 14 15 1.35419 -0.00003
17 Stretch 14 20 1.06175 0.00002
18 Stretch 15 16 1.43774 0.00012
19 Stretch 16 17 1.21919 0.00005
20 Stretch 16 18 1.22367 0.00007
21 Bend 1 2 3 120.27789 0.00003
22 Bend 1 2 4 120.41460 -0.00004
23 Bend 1 5 6 122.72045 0.00006
24 Bend 1 5 9 123.69665 -0.00004
25 Bend 1 15 14 123.41906 -0.00004
26 Bend 1 15 16 122.78338 0.00007
27 Bend 2 1 5 124.07452 0.00003
28 Bend 2 1 15 124.67953 -0.00003
29 Bend 3 2 4 119.30738 0.00000
30 Bend 5 1 15 111.24486 -0.00000
31 Bend 5 6 7 119.40543 0.00006
32 Bend 5 6 8 118.38541 -0.00002
33 Bend 5 9 10 120.94987 0.00001
34 Bend 5 9 19 119.42012 0.00004
35 Bend 6 5 9 113.58169 -0.00002
36 Bend 7 6 8 122.20313 -0.00005
37 Bend 9 10 11 120.11719 -0.00007
38 Bend 9 10 14 119.51913 0.00007
39 Bend 10 9 19 119.62490 -0.00006
40 Bend 10 11 12 118.47660 -0.00008
41 Bend 10 11 13 118.51717 -0.00001
42 Bend 10 14 15 121.12791 0.00000
43 Bend 10 14 20 119.61108 -0.00004
44 Bend 11 10 14 120.36349 0.00000
45 Bend 12 11 13 123.00623 0.00009
46 Bend 14 15 16 113.79611 -0.00003
47 Bend 15 14 20 119.25831 0.00004
48 Bend 15 16 17 119.38431 0.00004
49 Bend 15 16 18 118.60202 -0.00010
50 Bend 17 16 18 122.01000 0.00006
51 Torsion 1 5 6 7 -20.69671 0.00002
52 Torsion 1 5 6 8 160.17698 -0.00001
53 Torsion 1 5 9 10 2.13767 0.00008
54 Torsion 1 5 9 19 -178.68828 0.00003
55 Torsion 1 15 14 10 1.81875 0.00006
56 Torsion 1 15 14 20 -178.78244 0.00003
57 Torsion 1 15 16 17 -15.37522 0.00003
58 Torsion 1 15 16 18 165.30753 0.00003
59 Torsion 2 1 5 6 -0.98347 -0.00002
60 Torsion 2 1 5 9 178.59006 -0.00003
61 Torsion 2 1 15 14 179.44159 -0.00004
62 Torsion 2 1 15 16 -0.09315 -0.00003
63 Torsion 3 2 1 5 4.51582 -0.00000
64 Torsion 3 2 1 15 -175.89838 0.00000
65 Torsion 4 2 1 5 -175.61502 0.00001
66 Torsion 4 2 1 15 3.97078 0.00002
67 Torsion 5 1 15 14 -0.92651 -0.00003
68 Torsion 5 1 15 16 179.53875 -0.00002
69 Torsion 5 9 10 11 178.61573 -0.00005
70 Torsion 5 9 10 14 -1.22261 -0.00005
71 Torsion 6 5 1 15 179.38197 -0.00003
72 Torsion 6 5 9 10 -178.25382 0.00007
73 Torsion 6 5 9 19 0.92024 0.00002
74 Torsion 7 6 5 9 159.69043 0.00003
75 Torsion 8 6 5 9 -19.43588 0.00000
76 Torsion 9 5 1 15 -1.04449 -0.00004
77 Torsion 9 10 11 12 -0.49384 -0.00001
78 Torsion 9 10 11 13 179.51653 -0.00001
79 Torsion 9 10 14 15 -0.72441 -0.00003
80 Torsion 9 10 14 20 179.87887 0.00001
81 Torsion 10 14 15 16 -178.60875 0.00006
82 Torsion 11 10 9 19 -0.55665 -0.00000
83 Torsion 11 10 14 15 179.43766 -0.00002
84 Torsion 11 10 14 20 0.04093 0.00001
85 Torsion 12 11 10 14 179.34313 -0.00001
86 Torsion 13 11 10 14 -0.64650 -0.00002
87 Torsion 14 10 9 19 179.60501 -0.00000
88 Torsion 14 15 16 17 165.04920 0.00004
89 Torsion 14 15 16 18 -14.26806 0.00004
90 Torsion 16 15 14 20 0.79007 0.00002
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Sat Mar 12 23:40:31 2022 <<<
================ input data ========================
input psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H4C7N3O6-tnt-0-/pspw-pbe0-151724.movecs
number of processors used: 72
processor grid : 72 x 1
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE0 (White and Bird) parameterization
- HFX relaxed
- HFX restricted orbitals : 1 2 3 4 5 6 7 8 9 10
- HFX restricted orbitals : 11 12 13 14 15 16 17 18 19 20
- HFX restricted orbitals : 21 22 23 24 25 26 27 28 29 30
- HFX restricted orbitals : 31 32 33 34 35 36 37 38 39 40
- HFX restricted orbitals : 41 42
- HFX free-space coulomb solver
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
elements involved in the cluster:
1: 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: 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
3: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
total charge: -1.000
atomic composition:
C : 7 H : 4 N : 3 O : 6
number of electrons: spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
number of orbitals : spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -14.301 24.388 -1.151 >
a2=< 22.634 13.241 -0.669 >
a3=< 0.026 0.853 17.757 >
reciprocal: b1=< -0.112 0.191 -0.009 >
b2=< 0.207 0.121 -0.006 >
b3=< 0.001 0.017 0.353 >
lattice: a= 28.295 b= 26.231 c= 17.777
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 13194.4
density cutoff=100.000 fft=128x120x 84( 315057 waves 4375 per task)
wavefnc cutoff= 50.000 fft=128x120x 84( 111423 waves 1547 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 Sat Mar 12 23:40:40 2022 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1676383721E+03 -0.88612E-05 0.59718E-03
20 -0.1676383964E+03 -0.49782E-06 0.79805E-06
30 -0.1676383978E+03 -0.80437E-07 0.92599E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Mar 12 23:54:16 2022 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1676383978E+03 ( -0.83819E+01/ion)
total orbital energy: -0.4060292459E+02 ( -0.96674E+00/electron)
hartree energy : 0.7088583636E+03 ( 0.16878E+02/electron)
exc-corr energy : -0.3267542512E+02 ( -0.77799E+00/electron)
HF exchange energy : -0.9691520616E+01 ( -0.23075E+00/electron)
ion-ion energy : 0.5623763923E+03 ( 0.28119E+02/ion)
kinetic (planewave) : 0.1176591138E+03 ( 0.28014E+01/electron)
V_local (planewave) : -0.1508685605E+04 ( -0.35921E+02/electron)
V_nl (planewave) : -0.5479716755E+01 ( -0.13047E+00/electron)
V_Coul (planewave) : 0.1417716727E+04 ( 0.33755E+02/electron)
V_xc. (planewave) : -0.4243040251E+02 ( -0.10102E+01/electron)
K.S. HFX energy : -0.1938304123E+02 ( -0.46150E+00/electron)
Virial Coefficient : -0.1180350529E+01
orbital energies:
-0.8897954E-01 ( -2.421eV)
-0.1792840E+00 ( -4.879eV)
-0.1821963E+00 ( -4.958eV)
-0.1850614E+00 ( -5.036eV)
-0.1994859E+00 ( -5.428eV)
-0.2011133E+00 ( -5.473eV)
-0.2033244E+00 ( -5.533eV)
-0.2083408E+00 ( -5.669eV)
-0.2108057E+00 ( -5.736eV)
-0.2140533E+00 ( -5.825eV)
-0.2173638E+00 ( -5.915eV)
-0.2217096E+00 ( -6.033eV)
-0.2791978E+00 ( -7.597eV)
-0.2987371E+00 ( -8.129eV)
-0.3093853E+00 ( -8.419eV)
-0.3134900E+00 ( -8.531eV)
-0.3822285E+00 ( -10.401eV)
-0.3849456E+00 ( -10.475eV)
-0.4093417E+00 ( -11.139eV)
-0.4122222E+00 ( -11.217eV)
-0.4266005E+00 ( -11.608eV)
-0.4277721E+00 ( -11.640eV)
-0.4343037E+00 ( -11.818eV)
-0.4372403E+00 ( -11.898eV)
-0.4406001E+00 ( -11.989eV)
-0.4488123E+00 ( -12.213eV)
-0.4656658E+00 ( -12.672eV)
-0.4939535E+00 ( -13.441eV)
-0.4957124E+00 ( -13.489eV)
-0.5417026E+00 ( -14.741eV)
-0.6149440E+00 ( -16.734eV)
-0.6363093E+00 ( -17.315eV)
-0.6656497E+00 ( -18.113eV)
-0.7474266E+00 ( -20.339eV)
-0.7489466E+00 ( -20.380eV)
-0.8217932E+00 ( -22.362eV)
-0.9630613E+00 ( -26.206eV)
-0.9678228E+00 ( -26.336eV)
-0.9705868E+00 ( -26.411eV)
-0.1145540E+01 ( -31.172eV)
-0.1151661E+01 ( -31.339eV)
-0.1154092E+01 ( -31.405eV)
Total PSPW energy : -0.1676383978E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( 0.0043, -0.0078, -0.0003 )
spin down ( 0.0043, -0.0078, -0.0003 )
total ( 0.0043, -0.0078, -0.0003 )
ionic ( 0.0028, -0.0042, -0.0004 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.1281, 0.2994, -0.0093 ) au
|mu| = 0.3258 au, 0.8280 Debye
output psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H4C7N3O6-tnt-0-/pspw-pbe0-151724.movecs
== Timing ==
cputime in seconds
prologue : 0.935416E+01
main loop : 0.816013E+03
epilogue : 0.156351E+01
total : 0.826930E+03
cputime/step: 0.133773E+02 ( 61 evalulations, 27 linesearches)
Time spent doing total step percent
total time : 0.826932E+03 0.135563E+02 100.0 %
i/o time : 0.228643E+01 0.374824E-01 0.3 %
FFTs : 0.777421E+03 0.127446E+02 94.0 %
dot products : 0.259194E+00 0.424908E-02 0.0 %
geodesic : 0.308452E+00 0.505658E-02 0.0 %
ffm_dgemm : 0.561599E-01 0.920654E-03 0.0 %
fmf_dgemm : 0.221719E+00 0.363473E-02 0.0 %
mmm_dgemm : 0.626064E-02 0.102633E-03 0.0 %
m_diagonalize : 0.714376E-02 0.117111E-03 0.0 %
exchange correlation : 0.433382E+00 0.710462E-02 0.1 %
local pseudopotentials : 0.411112E-02 0.673954E-04 0.0 %
non-local pseudopotentials : 0.252896E+00 0.414583E-02 0.0 %
structure factors : 0.141523E-01 0.232005E-03 0.0 %
phase factors : 0.718410E-04 0.117772E-05 0.0 %
masking and packing : 0.486820E+00 0.798066E-02 0.1 %
queue fft : 0.296738E+01 0.486456E-01 0.4 %
queue fft (serial) : 0.110284E+01 0.180793E-01 0.1 %
queue fft (message passing): 0.179050E+01 0.293524E-01 0.2 %
HFX potential : 0.810285E+03 0.132834E+02 98.0 %
non-local psp FFM : 0.146709E+00 0.240507E-02 0.0 %
non-local psp FMF : 0.883625E-01 0.144857E-02 0.0 %
non-local psp FFM A : 0.130977E-01 0.214716E-03 0.0 %
non-local psp FFM B : 0.989475E-01 0.162209E-02 0.0 %
== HFX Counters ==
HFX Evalulations = 61
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Mar 12 23:54:18 2022 <<<
Line search:
step= 1.00 grad=-4.2D-06 hess= 2.4D-06 energy= -167.638398 mode=downhill
new step= 0.89 predicted energy= -167.638398
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
--------
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 -0.71013437 1.19511303 -0.05641381
2 C 6.0000 -1.38541488 2.35103631 -0.10564401
3 H 1.0000 -0.86732730 3.26686762 -0.21258734
4 H 1.0000 -2.44032890 2.35815432 -0.04038738
5 C 6.0000 0.75444106 1.09795772 -0.04550518
6 N 7.0000 1.61076098 2.25243557 -0.10723622
7 O 8.0000 1.17097039 3.30041568 -0.54672618
8 O 8.0000 2.76783370 2.13829968 0.27141189
9 C 6.0000 1.42863548 -0.07122836 0.03099994
10 C 6.0000 0.75692977 -1.27784177 0.06357120
11 N 7.0000 1.47743088 -2.48705959 0.11547254
12 O 8.0000 2.70164223 -2.43827862 0.12170482
13 O 8.0000 0.85188690 -3.53950847 0.15215845
14 C 6.0000 -0.62301877 -1.28811551 0.04152163
15 C 6.0000 -1.33121252 -0.13444364 0.00239825
16 N 7.0000 -2.75568997 -0.32798309 0.01407061
17 O 8.0000 -3.48567888 0.61683680 0.26060445
18 O 8.0000 -3.19687535 -1.44649401 -0.21261993
19 H 1.0000 2.49003782 -0.06022644 0.05436958
20 H 1.0000 -1.14137173 -2.21445724 0.06410280
Atomic Mass
-----------
C 12.000000
H 1.007825
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1092.3501138431
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.3554754519 -0.5723532265 -0.0387730780
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Sat Mar 12 23:54:18 2022 <<<
================ input data ========================
input psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H4C7N3O6-tnt-0-/pspw-pbe0-151724.movecs
number of processors used: 72
processor grid : 72 x 1
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE0 (White and Bird) parameterization
- HFX relaxed
- HFX restricted orbitals : 1 2 3 4 5 6 7 8 9 10
- HFX restricted orbitals : 11 12 13 14 15 16 17 18 19 20
- HFX restricted orbitals : 21 22 23 24 25 26 27 28 29 30
- HFX restricted orbitals : 31 32 33 34 35 36 37 38 39 40
- HFX restricted orbitals : 41 42
- HFX free-space coulomb solver
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
elements involved in the cluster:
1: 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: 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
3: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
total charge: -1.000
atomic composition:
C : 7 H : 4 N : 3 O : 6
number of electrons: spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
number of orbitals : spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -14.301 24.388 -1.151 >
a2=< 22.634 13.241 -0.669 >
a3=< 0.026 0.853 17.757 >
reciprocal: b1=< -0.112 0.191 -0.009 >
b2=< 0.207 0.121 -0.006 >
b3=< 0.001 0.017 0.353 >
lattice: a= 28.295 b= 26.231 c= 17.777
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 13194.4
density cutoff=100.000 fft=128x120x 84( 315057 waves 4375 per task)
wavefnc cutoff= 50.000 fft=128x120x 84( 111423 waves 1547 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 Sat Mar 12 23:54:27 2022 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1676383977E+03 -0.12894E-06 0.78328E-05
20 -0.1676383979E+03 -0.71875E-07 0.24166E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sun Mar 13 00:00:55 2022 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1676383979E+03 ( -0.83819E+01/ion)
total orbital energy: -0.4060309920E+02 ( -0.96674E+00/electron)
hartree energy : 0.7088574011E+03 ( 0.16878E+02/electron)
exc-corr energy : -0.3267540577E+02 ( -0.77799E+00/electron)
HF exchange energy : -0.9691513186E+01 ( -0.23075E+00/electron)
ion-ion energy : 0.5623756176E+03 ( 0.28119E+02/ion)
kinetic (planewave) : 0.1176589932E+03 ( 0.28014E+01/electron)
V_local (planewave) : -0.1508683792E+04 ( -0.35921E+02/electron)
V_nl (planewave) : -0.5479698941E+01 ( -0.13047E+00/electron)
V_Coul (planewave) : 0.1417714802E+04 ( 0.33755E+02/electron)
V_xc. (planewave) : -0.4243037742E+02 ( -0.10102E+01/electron)
K.S. HFX energy : -0.1938302637E+02 ( -0.46150E+00/electron)
Virial Coefficient : -0.1180352324E+01
orbital energies:
-0.8897893E-01 ( -2.421eV)
-0.1792803E+00 ( -4.879eV)
-0.1822159E+00 ( -4.958eV)
-0.1850678E+00 ( -5.036eV)
-0.1994762E+00 ( -5.428eV)
-0.2011116E+00 ( -5.473eV)
-0.2033319E+00 ( -5.533eV)
-0.2083445E+00 ( -5.669eV)
-0.2108038E+00 ( -5.736eV)
-0.2140568E+00 ( -5.825eV)
-0.2173659E+00 ( -5.915eV)
-0.2217148E+00 ( -6.033eV)
-0.2792003E+00 ( -7.597eV)
-0.2987362E+00 ( -8.129eV)
-0.3093728E+00 ( -8.419eV)
-0.3134832E+00 ( -8.530eV)
-0.3822351E+00 ( -10.401eV)
-0.3849370E+00 ( -10.475eV)
-0.4093477E+00 ( -11.139eV)
-0.4122278E+00 ( -11.217eV)
-0.4266090E+00 ( -11.609eV)
-0.4277846E+00 ( -11.641eV)
-0.4343155E+00 ( -11.818eV)
-0.4372400E+00 ( -11.898eV)
-0.4406013E+00 ( -11.989eV)
-0.4488082E+00 ( -12.213eV)
-0.4656678E+00 ( -12.672eV)
-0.4939608E+00 ( -13.441eV)
-0.4957129E+00 ( -13.489eV)
-0.5416943E+00 ( -14.740eV)
-0.6149522E+00 ( -16.734eV)
-0.6363122E+00 ( -17.315eV)
-0.6656415E+00 ( -18.113eV)
-0.7474236E+00 ( -20.339eV)
-0.7489541E+00 ( -20.380eV)
-0.8217958E+00 ( -22.362eV)
-0.9630682E+00 ( -26.207eV)
-0.9678298E+00 ( -26.336eV)
-0.9705841E+00 ( -26.411eV)
-0.1145539E+01 ( -31.172eV)
-0.1151664E+01 ( -31.339eV)
-0.1154102E+01 ( -31.405eV)
Total PSPW energy : -0.1676383979E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( 0.0043, -0.0078, -0.0003 )
spin down ( 0.0043, -0.0078, -0.0003 )
total ( 0.0043, -0.0078, -0.0003 )
ionic ( 0.0028, -0.0042, -0.0005 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.1281, 0.2991, -0.0092 ) au
|mu| = 0.3255 au, 0.8273 Debye
Translation force removed: ( -0.00001 0.00003 0.00000)
============= Ion Gradients =================
Ion Forces:
1 C ( 0.000006 0.000015 -0.000073 )
2 C ( 0.000027 -0.000085 0.000058 )
3 H ( 0.000048 0.000026 0.000042 )
4 H ( -0.000019 0.000018 -0.000036 )
5 C ( 0.000019 0.000029 0.000081 )
6 N ( 0.000009 -0.000116 0.000101 )
7 O ( 0.000119 0.000004 0.000051 )
8 O ( -0.000032 0.000159 0.000051 )
9 C ( -0.000057 -0.000149 -0.000185 )
10 C ( -0.000056 0.000037 -0.000015 )
11 N ( 0.000014 -0.000024 0.000006 )
12 O ( -0.000063 -0.000013 -0.000022 )
13 O ( -0.000062 0.000002 -0.000029 )
14 C ( 0.000152 0.000006 0.000167 )
15 C ( -0.000070 -0.000063 -0.000019 )
16 N ( 0.000133 0.000035 -0.000045 )
17 O ( 0.000015 0.000062 0.000045 )
18 O ( -0.000123 0.000021 -0.000153 )
19 H ( -0.000015 0.000023 -0.000062 )
20 H ( -0.000060 0.000044 -0.000006 )
C.O.M. ( -0.000000 0.000000 0.000000 )
===============================================
|F| = 0.558524E-03
|F|/nion = 0.279262E-04
max|Fatom|= 0.244071E-03 ( 0.013eV/Angstrom)
output psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H4C7N3O6-tnt-0-/pspw-pbe0-151724.movecs
== Timing ==
cputime in seconds
prologue : 0.949139E+01
main loop : 0.388158E+03
epilogue : 0.152943E+01
total : 0.399178E+03
cputime/step: 0.133847E+02 ( 29 evalulations, 12 linesearches)
Time spent doing total step percent
total time : 0.399180E+03 0.137648E+02 100.0 %
i/o time : 0.238063E+01 0.820907E-01 0.6 %
FFTs : 0.369050E+03 0.127259E+02 92.5 %
dot products : 0.130798E+00 0.451028E-02 0.0 %
geodesic : 0.138041E+00 0.476002E-02 0.0 %
ffm_dgemm : 0.241344E-01 0.832221E-03 0.0 %
fmf_dgemm : 0.100995E+00 0.348258E-02 0.0 %
mmm_dgemm : 0.314445E-02 0.108429E-03 0.0 %
m_diagonalize : 0.330531E-02 0.113976E-03 0.0 %
exchange correlation : 0.203416E+00 0.701433E-02 0.1 %
local pseudopotentials : 0.166737E-01 0.574956E-03 0.0 %
non-local pseudopotentials : 0.135131E+00 0.465969E-02 0.0 %
structure factors : 0.707183E-02 0.243856E-03 0.0 %
phase factors : 0.714860E-04 0.246503E-05 0.0 %
masking and packing : 0.249509E+00 0.860375E-02 0.1 %
queue fft : 0.143849E+01 0.496030E-01 0.4 %
queue fft (serial) : 0.533326E+00 0.183905E-01 0.1 %
queue fft (message passing): 0.869568E+00 0.299851E-01 0.2 %
HFX potential : 0.385306E+03 0.132864E+02 96.5 %
non-local psp FFM : 0.655277E-01 0.225958E-02 0.0 %
non-local psp FMF : 0.427515E-01 0.147419E-02 0.0 %
non-local psp FFM A : 0.589439E-02 0.203255E-03 0.0 %
non-local psp FFM B : 0.455370E-01 0.157024E-02 0.0 %
== HFX Counters ==
HFX Evalulations = 29
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sun Mar 13 00:00:57 2022 <<<
no constraints, skipping 0.000000000000000E+000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 15 -167.63839788 -1.9D-06 0.00011 0.00004 0.00175 0.00678 42347.8
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 1.33962 0.00007
2 Stretch 1 5 1.46783 0.00004
3 Stretch 1 15 1.46864 0.00005
4 Stretch 2 3 1.05764 -0.00002
5 Stretch 2 4 1.05695 -0.00003
6 Stretch 5 6 1.43872 -0.00009
7 Stretch 5 9 1.35181 -0.00002
8 Stretch 6 7 1.21854 0.00003
9 Stretch 6 8 1.22279 0.00006
10 Stretch 9 10 1.38136 -0.00000
11 Stretch 9 19 1.06172 0.00001
12 Stretch 10 11 1.40855 0.00002
13 Stretch 10 14 1.38016 0.00006
14 Stretch 11 12 1.22520 0.00004
15 Stretch 11 13 1.22487 -0.00001
16 Stretch 14 15 1.35426 0.00003
17 Stretch 14 20 1.06175 0.00001
18 Stretch 15 16 1.43761 0.00005
19 Stretch 16 17 1.21916 -0.00003
20 Stretch 16 18 1.22356 -0.00007
21 Bend 1 2 3 120.26295 0.00001
22 Bend 1 2 4 120.44108 -0.00000
23 Bend 1 5 6 122.71377 0.00004
24 Bend 1 5 9 123.73109 0.00005
25 Bend 1 15 14 123.45043 -0.00001
26 Bend 1 15 16 122.76735 0.00011
27 Bend 2 1 5 124.08000 -0.00001
28 Bend 2 1 15 124.71212 0.00005
29 Bend 3 2 4 119.29583 -0.00000
30 Bend 5 1 15 111.20674 -0.00004
31 Bend 5 6 7 119.39174 -0.00000
32 Bend 5 6 8 118.36073 -0.00010
33 Bend 5 9 10 120.95120 0.00001
34 Bend 5 9 19 119.39782 0.00002
35 Bend 6 5 9 113.55396 -0.00009
36 Bend 7 6 8 122.24092 0.00010
37 Bend 9 10 11 120.13344 -0.00003
38 Bend 9 10 14 119.49270 -0.00001
39 Bend 10 9 19 119.64676 -0.00003
40 Bend 10 11 12 118.49704 -0.00000
41 Bend 10 11 13 118.52272 0.00002
42 Bend 10 14 15 121.12961 -0.00001
43 Bend 10 14 20 119.62269 -0.00002
44 Bend 11 10 14 120.37366 0.00003
45 Bend 12 11 13 122.98024 -0.00002
46 Bend 14 15 16 113.78083 -0.00010
47 Bend 15 14 20 119.24552 0.00003
48 Bend 15 16 17 119.38028 0.00007
49 Bend 15 16 18 118.60990 -0.00009
50 Bend 17 16 18 122.00588 0.00002
51 Torsion 1 5 6 7 -20.87586 0.00001
52 Torsion 1 5 6 8 160.03836 0.00004
53 Torsion 1 5 9 10 2.02591 0.00005
54 Torsion 1 5 9 19 -178.72404 0.00003
55 Torsion 1 15 14 10 1.72703 0.00004
56 Torsion 1 15 14 20 -178.81267 0.00002
57 Torsion 1 15 16 17 -15.57992 0.00003
58 Torsion 1 15 16 18 165.12663 0.00006
59 Torsion 2 1 5 6 -0.94235 -0.00002
60 Torsion 2 1 5 9 178.63754 -0.00003
61 Torsion 2 1 15 14 179.49557 -0.00002
62 Torsion 2 1 15 16 -0.04849 -0.00001
63 Torsion 3 2 1 5 4.58004 0.00001
64 Torsion 3 2 1 15 -175.84247 0.00001
65 Torsion 4 2 1 5 -175.55925 0.00002
66 Torsion 4 2 1 15 4.01825 0.00002
67 Torsion 5 1 15 14 -0.87979 -0.00002
68 Torsion 5 1 15 16 179.57615 -0.00001
69 Torsion 5 9 10 11 178.68458 -0.00003
70 Torsion 5 9 10 14 -1.15644 -0.00003
71 Torsion 6 5 1 15 179.43019 -0.00002
72 Torsion 6 5 9 10 -178.35969 0.00005
73 Torsion 6 5 9 19 0.89036 0.00002
74 Torsion 7 6 5 9 159.50528 0.00001
75 Torsion 8 6 5 9 -19.58051 0.00004
76 Torsion 9 5 1 15 -0.98992 -0.00003
77 Torsion 9 10 11 12 -0.47824 0.00001
78 Torsion 9 10 11 13 179.53053 0.00001
79 Torsion 9 10 14 15 -0.68940 -0.00002
80 Torsion 9 10 14 20 179.85231 0.00000
81 Torsion 10 14 15 16 -178.69193 0.00003
82 Torsion 11 10 9 19 -0.56362 -0.00001
83 Torsion 11 10 14 15 179.46997 -0.00001
84 Torsion 11 10 14 20 0.01167 0.00001
85 Torsion 12 11 10 14 179.36137 0.00000
86 Torsion 13 11 10 14 -0.62986 0.00000
87 Torsion 14 10 9 19 179.59536 -0.00000
88 Torsion 14 15 16 17 164.83580 0.00003
89 Torsion 14 15 16 18 -14.45765 0.00006
90 Torsion 16 15 14 20 0.76837 0.00002
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Sun Mar 13 00:00:57 2022 <<<
================ input data ========================
input psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H4C7N3O6-tnt-0-/pspw-pbe0-151724.movecs
number of processors used: 72
processor grid : 72 x 1
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE0 (White and Bird) parameterization
- HFX relaxed
- HFX restricted orbitals : 1 2 3 4 5 6 7 8 9 10
- HFX restricted orbitals : 11 12 13 14 15 16 17 18 19 20
- HFX restricted orbitals : 21 22 23 24 25 26 27 28 29 30
- HFX restricted orbitals : 31 32 33 34 35 36 37 38 39 40
- HFX restricted orbitals : 41 42
- HFX free-space coulomb solver
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
elements involved in the cluster:
1: 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: 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
3: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
total charge: -1.000
atomic composition:
C : 7 H : 4 N : 3 O : 6
number of electrons: spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
number of orbitals : spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -14.301 24.388 -1.151 >
a2=< 22.634 13.241 -0.669 >
a3=< 0.026 0.853 17.757 >
reciprocal: b1=< -0.112 0.191 -0.009 >
b2=< 0.207 0.121 -0.006 >
b3=< 0.001 0.017 0.353 >
lattice: a= 28.295 b= 26.231 c= 17.777
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 13194.4
density cutoff=100.000 fft=128x120x 84( 315057 waves 4375 per task)
wavefnc cutoff= 50.000 fft=128x120x 84( 111423 waves 1547 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 Sun Mar 13 00:01:07 2022 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1676369106E+03 -0.48376E-03 0.34032E-01
20 -0.1676382623E+03 -0.28462E-04 0.44162E-04
30 -0.1676383542E+03 -0.23888E-05 0.91388E-05
40 -0.1676383644E+03 -0.45625E-06 0.98570E-06
50 -0.1676383663E+03 -0.64610E-07 0.23679E-06
60 -0.1676383663E+03 -0.52783E-07 0.47520E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sun Mar 13 00:26:46 2022 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1676383663E+03 ( -0.83819E+01/ion)
total orbital energy: -0.4061034767E+02 ( -0.96691E+00/electron)
hartree energy : 0.7088861827E+03 ( 0.16878E+02/electron)
exc-corr energy : -0.3267521081E+02 ( -0.77798E+00/electron)
HF exchange energy : -0.9691473645E+01 ( -0.23075E+00/electron)
ion-ion energy : 0.5624118078E+03 ( 0.28121E+02/ion)
kinetic (planewave) : 0.1176589477E+03 ( 0.28014E+01/electron)
V_local (planewave) : -0.1508749188E+04 ( -0.35923E+02/electron)
V_nl (planewave) : -0.5479432165E+01 ( -0.13046E+00/electron)
V_Coul (planewave) : 0.1417772365E+04 ( 0.33756E+02/electron)
V_xc. (planewave) : -0.4243009340E+02 ( -0.10102E+01/electron)
K.S. HFX energy : -0.1938294729E+02 ( -0.46150E+00/electron)
Virial Coefficient : -0.1180414671E+01
orbital energies:
-0.8886279E-01 ( -2.418eV)
-0.1799071E+00 ( -4.896eV)
-0.1815179E+00 ( -4.939eV)
-0.1847676E+00 ( -5.028eV)
-0.2001902E+00 ( -5.447eV)
-0.2013664E+00 ( -5.480eV)
-0.2034741E+00 ( -5.537eV)
-0.2081070E+00 ( -5.663eV)
-0.2109506E+00 ( -5.740eV)
-0.2142109E+00 ( -5.829eV)
-0.2174480E+00 ( -5.917eV)
-0.2218721E+00 ( -6.037eV)
-0.2791604E+00 ( -7.596eV)
-0.2989686E+00 ( -8.135eV)
-0.3098154E+00 ( -8.431eV)
-0.3137950E+00 ( -8.539eV)
-0.3819170E+00 ( -10.393eV)
-0.3852967E+00 ( -10.485eV)
-0.4090996E+00 ( -11.132eV)
-0.4121341E+00 ( -11.215eV)
-0.4265540E+00 ( -11.607eV)
-0.4275716E+00 ( -11.635eV)
-0.4339866E+00 ( -11.809eV)
-0.4370824E+00 ( -11.894eV)
-0.4410667E+00 ( -12.002eV)
-0.4495505E+00 ( -12.233eV)
-0.4656129E+00 ( -12.670eV)
-0.4940172E+00 ( -13.443eV)
-0.4958046E+00 ( -13.492eV)
-0.5420197E+00 ( -14.749eV)
-0.6148161E+00 ( -16.730eV)
-0.6363333E+00 ( -17.316eV)
-0.6659409E+00 ( -18.121eV)
-0.7475409E+00 ( -20.342eV)
-0.7490227E+00 ( -20.382eV)
-0.8218275E+00 ( -22.363eV)
-0.9627172E+00 ( -26.197eV)
-0.9681177E+00 ( -26.344eV)
-0.9711244E+00 ( -26.426eV)
-0.1145269E+01 ( -31.165eV)
-0.1151924E+01 ( -31.346eV)
-0.1154412E+01 ( -31.413eV)
Total PSPW energy : -0.1676383663E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( 0.0044, -0.0085, 0.0004 )
spin down ( 0.0044, -0.0085, 0.0004 )
total ( 0.0044, -0.0085, 0.0004 )
ionic ( 0.0029, -0.0048, 0.0002 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.1293, 0.3101, -0.0126 ) au
|mu| = 0.3362 au, 0.8546 Debye
output psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H4C7N3O6-tnt-0-/pspw-pbe0-151724.movecs
== Timing ==
cputime in seconds
prologue : 0.935661E+01
main loop : 0.154002E+04
epilogue : 0.162348E+01
total : 0.155100E+04
cputime/step: 0.133915E+02 ( 115 evalulations, 51 linesearches)
Time spent doing total step percent
total time : 0.155101E+04 0.134870E+02 100.0 %
i/o time : 0.234291E+01 0.203731E-01 0.2 %
FFTs : 0.146753E+04 0.127611E+02 94.6 %
dot products : 0.563861E+00 0.490314E-02 0.0 %
geodesic : 0.650368E+00 0.565537E-02 0.0 %
ffm_dgemm : 0.108141E+00 0.940358E-03 0.0 %
fmf_dgemm : 0.413640E+00 0.359687E-02 0.0 %
mmm_dgemm : 0.113645E-01 0.988219E-04 0.0 %
m_diagonalize : 0.128648E-01 0.111868E-03 0.0 %
exchange correlation : 0.812787E+00 0.706772E-02 0.1 %
local pseudopotentials : 0.398615E-02 0.346621E-04 0.0 %
non-local pseudopotentials : 0.481291E+00 0.418514E-02 0.0 %
structure factors : 0.266507E-01 0.231745E-03 0.0 %
phase factors : 0.836160E-04 0.727096E-06 0.0 %
masking and packing : 0.889784E+00 0.773725E-02 0.1 %
queue fft : 0.561215E+01 0.488013E-01 0.4 %
queue fft (serial) : 0.207532E+01 0.180462E-01 0.1 %
queue fft (message passing): 0.339967E+01 0.295623E-01 0.2 %
HFX potential : 0.152922E+04 0.132976E+02 98.6 %
non-local psp FFM : 0.282744E+00 0.245865E-02 0.0 %
non-local psp FMF : 0.165168E+00 0.143625E-02 0.0 %
non-local psp FFM A : 0.250206E-01 0.217571E-03 0.0 %
non-local psp FFM B : 0.186044E+00 0.161777E-02 0.0 %
== HFX Counters ==
HFX Evalulations = 115
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sun Mar 13 00:26:48 2022 <<<
Line search:
step= 1.00 grad=-1.9D-05 hess= 5.0D-05 energy= -167.638366 mode=bracket
new step= 0.19 predicted energy= -167.638400
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
--------
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 -0.71035305 1.19521636 -0.05654040
2 C 6.0000 -1.38542519 2.35107140 -0.10565434
3 H 1.0000 -0.86710066 3.26670280 -0.21391011
4 H 1.0000 -2.44031570 2.35888244 -0.03926385
5 C 6.0000 0.75402055 1.09776620 -0.04589769
6 N 7.0000 1.61033217 2.25242440 -0.10678885
7 O 8.0000 1.17173681 3.29935859 -0.55003897
8 O 8.0000 2.76607290 2.13902415 0.27599916
9 C 6.0000 1.42858948 -0.07130048 0.02956246
10 C 6.0000 0.75709643 -1.27815155 0.06345897
11 N 7.0000 1.47751090 -2.48727129 0.11569007
12 O 8.0000 2.70172603 -2.43867999 0.12115194
13 O 8.0000 0.85190743 -3.53967056 0.15350729
14 C 6.0000 -0.62290187 -1.28822086 0.04248970
15 C 6.0000 -1.33091593 -0.13441940 0.00254961
16 N 7.0000 -2.75526763 -0.32788940 0.01375776
17 O 8.0000 -3.48494165 0.61586035 0.26534365
18 O 8.0000 -3.19660299 -1.44523371 -0.21801659
19 H 1.0000 2.48998793 -0.05963960 0.05222663
20 H 1.0000 -1.14163946 -2.21434986 0.06563965
Atomic Mass
-----------
C 12.000000
H 1.007825
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1092.3669467865
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.3568011754 -0.5867931868 -0.0251582648
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Sun Mar 13 00:26:48 2022 <<<
================ input data ========================
input psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H4C7N3O6-tnt-0-/pspw-pbe0-151724.movecs
number of processors used: 72
processor grid : 72 x 1
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE0 (White and Bird) parameterization
- HFX relaxed
- HFX restricted orbitals : 1 2 3 4 5 6 7 8 9 10
- HFX restricted orbitals : 11 12 13 14 15 16 17 18 19 20
- HFX restricted orbitals : 21 22 23 24 25 26 27 28 29 30
- HFX restricted orbitals : 31 32 33 34 35 36 37 38 39 40
- HFX restricted orbitals : 41 42
- HFX free-space coulomb solver
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
elements involved in the cluster:
1: 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: 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
3: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
total charge: -1.000
atomic composition:
C : 7 H : 4 N : 3 O : 6
number of electrons: spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
number of orbitals : spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -14.301 24.388 -1.151 >
a2=< 22.634 13.241 -0.669 >
a3=< 0.026 0.853 17.757 >
reciprocal: b1=< -0.112 0.191 -0.009 >
b2=< 0.207 0.121 -0.006 >
b3=< 0.001 0.017 0.353 >
lattice: a= 28.295 b= 26.231 c= 17.777
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 13194.4
density cutoff=100.000 fft=128x120x 84( 315057 waves 4375 per task)
wavefnc cutoff= 50.000 fft=128x120x 84( 111423 waves 1547 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 Sun Mar 13 00:26:58 2022 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1676374304E+03 -0.32131E-03 0.22520E-01
20 -0.1676383294E+03 -0.18866E-04 0.29069E-04
30 -0.1676383900E+03 -0.15343E-05 0.58621E-05
40 -0.1676383964E+03 -0.27995E-06 0.56750E-06
50 -0.1676383973E+03 -0.90492E-07 0.79659E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sun Mar 13 00:49:57 2022 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1676383973E+03 ( -0.83819E+01/ion)
total orbital energy: -0.4060451588E+02 ( -0.96677E+00/electron)
hartree energy : 0.7088630362E+03 ( 0.16878E+02/electron)
exc-corr energy : -0.3267537136E+02 ( -0.77799E+00/electron)
HF exchange energy : -0.9691515260E+01 ( -0.23075E+00/electron)
ion-ion energy : 0.5623826842E+03 ( 0.28119E+02/ion)
kinetic (planewave) : 0.1176589766E+03 ( 0.28014E+01/electron)
V_local (planewave) : -0.1508696565E+04 ( -0.35921E+02/electron)
V_nl (planewave) : -0.5479642668E+01 ( -0.13047E+00/electron)
V_Coul (planewave) : 0.1417726072E+04 ( 0.33755E+02/electron)
V_xc. (planewave) : -0.4243032660E+02 ( -0.10102E+01/electron)
K.S. HFX energy : -0.1938303052E+02 ( -0.46150E+00/electron)
Virial Coefficient : -0.1180364355E+01
orbital energies:
-0.8895089E-01 ( -2.420eV)
-0.1794106E+00 ( -4.882eV)
-0.1820955E+00 ( -4.955eV)
-0.1849987E+00 ( -5.034eV)
-0.1996151E+00 ( -5.432eV)
-0.2011567E+00 ( -5.474eV)
-0.2033646E+00 ( -5.534eV)
-0.2082898E+00 ( -5.668eV)
-0.2108238E+00 ( -5.737eV)
-0.2140942E+00 ( -5.826eV)
-0.2173906E+00 ( -5.916eV)
-0.2217526E+00 ( -6.034eV)
-0.2791858E+00 ( -7.597eV)
-0.2987757E+00 ( -8.130eV)
-0.3094443E+00 ( -8.420eV)
-0.3135373E+00 ( -8.532eV)
-0.3821731E+00 ( -10.400eV)
-0.3849960E+00 ( -10.476eV)
-0.4092983E+00 ( -11.138eV)
-0.4122222E+00 ( -11.217eV)
-0.4266072E+00 ( -11.609eV)
-0.4277503E+00 ( -11.640eV)
-0.4342571E+00 ( -11.817eV)
-0.4372015E+00 ( -11.897eV)
-0.4406985E+00 ( -11.992eV)
-0.4489562E+00 ( -12.217eV)
-0.4656508E+00 ( -12.671eV)
-0.4939788E+00 ( -13.442eV)
-0.4957359E+00 ( -13.490eV)
-0.5417410E+00 ( -14.742eV)
-0.6149328E+00 ( -16.733eV)
-0.6363154E+00 ( -17.315eV)
-0.6656848E+00 ( -18.114eV)
-0.7474384E+00 ( -20.339eV)
-0.7489700E+00 ( -20.381eV)
-0.8217986E+00 ( -22.362eV)
-0.9629874E+00 ( -26.204eV)
-0.9678942E+00 ( -26.338eV)
-0.9707056E+00 ( -26.414eV)
-0.1145473E+01 ( -31.170eV)
-0.1151723E+01 ( -31.340eV)
-0.1154181E+01 ( -31.407eV)
Total PSPW energy : -0.1676383973E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( 0.0043, -0.0079, -0.0002 )
spin down ( 0.0043, -0.0079, -0.0002 )
total ( 0.0043, -0.0079, -0.0002 )
ionic ( 0.0028, -0.0043, -0.0003 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.1282, 0.3012, -0.0099 ) au
|mu| = 0.3276 au, 0.8325 Debye
Translation force removed: ( -0.00002 0.00003 0.00000)
============= Ion Gradients =================
Ion Forces:
1 C ( 0.000140 -0.000211 -0.000032 )
2 C ( -0.000028 0.000076 0.000029 )
3 H ( 0.000022 -0.000003 0.000059 )
4 H ( 0.000003 -0.000026 -0.000040 )
5 C ( 0.000166 0.000023 0.000015 )
6 N ( -0.000016 -0.000120 -0.000018 )
7 O ( 0.000127 -0.000045 0.000204 )
8 O ( -0.000058 0.000214 -0.000015 )
9 C ( -0.000137 -0.000128 -0.000035 )
10 C ( -0.000056 0.000104 -0.000046 )
11 N ( -0.000007 -0.000047 0.000010 )
12 O ( -0.000030 0.000017 -0.000009 )
13 O ( -0.000066 -0.000021 -0.000025 )
14 C ( 0.000131 0.000073 0.000034 )
15 C ( -0.000080 -0.000119 0.000029 )
16 N ( 0.000033 0.000081 0.000056 )
17 O ( 0.000034 0.000069 -0.000112 )
18 O ( -0.000116 -0.000018 -0.000076 )
19 H ( 0.000004 -0.000032 -0.000038 )
20 H ( -0.000029 0.000030 -0.000010 )
C.O.M. ( -0.000000 0.000000 0.000000 )
===============================================
|F| = 0.625365E-03
|F|/nion = 0.312682E-04
max|Fatom|= 0.255452E-03 ( 0.013eV/Angstrom)
output psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H4C7N3O6-tnt-0-/pspw-pbe0-151724.movecs
== Timing ==
cputime in seconds
prologue : 0.957761E+01
main loop : 0.137916E+04
epilogue : 0.158758E+01
total : 0.139033E+04
cputime/step: 0.133899E+02 ( 103 evalulations, 46 linesearches)
Time spent doing total step percent
total time : 0.139033E+04 0.134983E+02 100.0 %
i/o time : 0.252009E+01 0.244668E-01 0.2 %
FFTs : 0.131219E+04 0.127397E+02 94.4 %
dot products : 0.468149E+00 0.454513E-02 0.0 %
geodesic : 0.553894E+00 0.537761E-02 0.0 %
ffm_dgemm : 0.944646E-01 0.917132E-03 0.0 %
fmf_dgemm : 0.380886E+00 0.369792E-02 0.0 %
mmm_dgemm : 0.107792E-01 0.104652E-03 0.0 %
m_diagonalize : 0.116927E-01 0.113521E-03 0.0 %
exchange correlation : 0.728439E+00 0.707223E-02 0.1 %
local pseudopotentials : 0.165725E-01 0.160898E-03 0.0 %
non-local pseudopotentials : 0.441301E+00 0.428447E-02 0.0 %
structure factors : 0.241269E-01 0.234241E-03 0.0 %
phase factors : 0.697540E-04 0.677223E-06 0.0 %
masking and packing : 0.824069E+00 0.800067E-02 0.1 %
queue fft : 0.503077E+01 0.488424E-01 0.4 %
queue fft (serial) : 0.187280E+01 0.181825E-01 0.1 %
queue fft (message passing): 0.303137E+01 0.294308E-01 0.2 %
HFX potential : 0.136941E+04 0.132952E+02 98.5 %
non-local psp FFM : 0.242853E+00 0.235779E-02 0.0 %
non-local psp FMF : 0.150023E+00 0.145654E-02 0.0 %
non-local psp FFM A : 0.223380E-01 0.216874E-03 0.0 %
non-local psp FFM B : 0.165339E+00 0.160523E-02 0.0 %
== HFX Counters ==
HFX Evalulations = 103
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sun Mar 13 00:49:59 2022 <<<
no constraints, skipping 0.000000000000000E+000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 16 -167.63839731 5.7D-07 0.00019 0.00005 0.00256 0.01014 45289.5
ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.33945 -0.00005
2 Stretch 1 5 1.46765 0.00003
3 Stretch 1 15 1.46851 0.00009
4 Stretch 2 3 1.05771 0.00001
5 Stretch 2 4 1.05701 -0.00001
6 Stretch 5 6 1.43882 -0.00007
7 Stretch 5 9 1.35183 0.00004
8 Stretch 6 7 1.21857 0.00013
9 Stretch 6 8 1.22275 0.00011
10 Stretch 9 10 1.38150 0.00003
11 Stretch 9 19 1.06170 -0.00000
12 Stretch 10 11 1.40844 0.00002
13 Stretch 10 14 1.38019 0.00004
14 Stretch 11 12 1.22519 0.00001
15 Stretch 11 13 1.22489 -0.00003
16 Stretch 14 15 1.35430 0.00009
17 Stretch 14 20 1.06176 0.00002
18 Stretch 15 16 1.43747 -0.00003
19 Stretch 16 17 1.21917 -0.00000
20 Stretch 16 18 1.22350 -0.00008
21 Bend 1 2 3 120.25098 -0.00001
22 Bend 1 2 4 120.46791 0.00003
23 Bend 1 5 6 122.69903 0.00010
24 Bend 1 5 9 123.75997 0.00009
25 Bend 1 15 14 123.48038 0.00004
26 Bend 1 15 16 122.74480 0.00013
27 Bend 2 1 5 124.08544 0.00000
28 Bend 2 1 15 124.73794 0.00011
29 Bend 3 2 4 119.28094 -0.00001
30 Bend 5 1 15 111.17545 -0.00011
31 Bend 5 6 7 119.38362 0.00002
32 Bend 5 6 8 118.35003 -0.00015
33 Bend 5 9 10 120.95046 0.00002
34 Bend 5 9 19 119.37690 -0.00001
35 Bend 6 5 9 113.53981 -0.00019
36 Bend 7 6 8 122.25940 0.00013
37 Bend 9 10 11 120.14859 0.00001
38 Bend 9 10 14 119.47162 -0.00004
39 Bend 10 9 19 119.66921 -0.00001
40 Bend 10 11 12 118.50330 0.00002
41 Bend 10 11 13 118.52167 0.00001
42 Bend 10 14 15 121.12767 -0.00000
43 Bend 10 14 20 119.63848 -0.00001
44 Bend 11 10 14 120.37961 0.00003
45 Bend 12 11 13 122.97503 -0.00003
46 Bend 14 15 16 113.77346 -0.00016
47 Bend 15 14 20 119.23210 0.00001
48 Bend 15 16 17 119.37077 0.00007
49 Bend 15 16 18 118.61081 -0.00009
50 Bend 17 16 18 122.01425 0.00001
51 Torsion 1 5 6 7 -21.14930 -0.00006
52 Torsion 1 5 6 8 159.78753 0.00002
53 Torsion 1 5 9 10 1.92004 0.00004
54 Torsion 1 5 9 19 -178.75663 0.00002
55 Torsion 1 15 14 10 1.64397 0.00003
56 Torsion 1 15 14 20 -178.83869 0.00001
57 Torsion 1 15 16 17 -15.89378 -0.00005
58 Torsion 1 15 16 18 164.83380 0.00002
59 Torsion 2 1 5 6 -0.89364 -0.00002
60 Torsion 2 1 5 9 178.68448 -0.00001
61 Torsion 2 1 15 14 179.54275 -0.00002
62 Torsion 2 1 15 16 -0.00641 -0.00002
63 Torsion 3 2 1 5 4.65526 0.00001
64 Torsion 3 2 1 15 -175.77389 0.00002
65 Torsion 4 2 1 5 -175.49766 0.00002
66 Torsion 4 2 1 15 4.07319 0.00002
67 Torsion 5 1 15 14 -0.83842 -0.00001
68 Torsion 5 1 15 16 179.61243 -0.00002
69 Torsion 5 9 10 11 178.75304 -0.00002
70 Torsion 5 9 10 14 -1.09318 -0.00002
71 Torsion 6 5 1 15 179.48456 -0.00002
72 Torsion 6 5 9 10 -178.46720 0.00004
73 Torsion 6 5 9 19 0.85613 0.00002
74 Torsion 7 6 5 9 159.23327 -0.00006
75 Torsion 8 6 5 9 -19.82990 0.00002
76 Torsion 9 5 1 15 -0.93732 -0.00002
77 Torsion 9 10 11 12 -0.47189 0.00000
78 Torsion 9 10 11 13 179.53269 0.00001
79 Torsion 9 10 14 15 -0.65884 -0.00001
80 Torsion 9 10 14 20 179.82575 0.00000
81 Torsion 10 14 15 16 -178.77039 0.00003
82 Torsion 11 10 9 19 -0.56833 -0.00001
83 Torsion 11 10 14 15 179.49530 -0.00001
84 Torsion 11 10 14 20 -0.02010 0.00001
85 Torsion 12 11 10 14 179.37291 -0.00000
86 Torsion 13 11 10 14 -0.62250 0.00000
87 Torsion 14 10 9 19 179.58546 -0.00000
88 Torsion 14 15 16 17 164.51713 -0.00005
89 Torsion 14 15 16 18 -14.75530 0.00001
90 Torsion 16 15 14 20 0.74695 0.00002
Restricting overall step due to uphill motion. alpha= 0.50
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Sun Mar 13 00:49:59 2022 <<<
================ input data ========================
input psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H4C7N3O6-tnt-0-/pspw-pbe0-151724.movecs
number of processors used: 72
processor grid : 72 x 1
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE0 (White and Bird) parameterization
- HFX relaxed
- HFX restricted orbitals : 1 2 3 4 5 6 7 8 9 10
- HFX restricted orbitals : 11 12 13 14 15 16 17 18 19 20
- HFX restricted orbitals : 21 22 23 24 25 26 27 28 29 30
- HFX restricted orbitals : 31 32 33 34 35 36 37 38 39 40
- HFX restricted orbitals : 41 42
- HFX free-space coulomb solver
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
elements involved in the cluster:
1: 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: 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
3: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
total charge: -1.000
atomic composition:
C : 7 H : 4 N : 3 O : 6
number of electrons: spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
number of orbitals : spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -14.301 24.388 -1.151 >
a2=< 22.634 13.241 -0.669 >
a3=< 0.026 0.853 17.757 >
reciprocal: b1=< -0.112 0.191 -0.009 >
b2=< 0.207 0.121 -0.006 >
b3=< 0.001 0.017 0.353 >
lattice: a= 28.295 b= 26.231 c= 17.777
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 13194.4
density cutoff=100.000 fft=128x120x 84( 315057 waves 4375 per task)
wavefnc cutoff= 50.000 fft=128x120x 84( 111423 waves 1547 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 Sun Mar 13 00:50:08 2022 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1676383958E+03 -0.92461E-06 0.63497E-04
20 -0.1676383983E+03 -0.95140E-07 0.75692E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sun Mar 13 00:59:17 2022 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1676383983E+03 ( -0.83819E+01/ion)
total orbital energy: -0.4060446625E+02 ( -0.96677E+00/electron)
hartree energy : 0.7088646411E+03 ( 0.16878E+02/electron)
exc-corr energy : -0.3267541631E+02 ( -0.77799E+00/electron)
HF exchange energy : -0.9691525902E+01 ( -0.23075E+00/electron)
ion-ion energy : 0.5623842118E+03 ( 0.28119E+02/ion)
kinetic (planewave) : 0.1176591757E+03 ( 0.28014E+01/electron)
V_local (planewave) : -0.1508699827E+04 ( -0.35921E+02/electron)
V_nl (planewave) : -0.5479657342E+01 ( -0.13047E+00/electron)
V_Coul (planewave) : 0.1417729282E+04 ( 0.33755E+02/electron)
V_xc. (planewave) : -0.4243038762E+02 ( -0.10102E+01/electron)
K.S. HFX energy : -0.1938305180E+02 ( -0.46150E+00/electron)
Virial Coefficient : -0.1180363447E+01
orbital energies:
-0.8895051E-01 ( -2.420eV)
-0.1793747E+00 ( -4.881eV)
-0.1821049E+00 ( -4.955eV)
-0.1850261E+00 ( -5.035eV)
-0.1996073E+00 ( -5.432eV)
-0.2011444E+00 ( -5.473eV)
-0.2033640E+00 ( -5.534eV)
-0.2083063E+00 ( -5.668eV)
-0.2108201E+00 ( -5.737eV)
-0.2140865E+00 ( -5.826eV)
-0.2173858E+00 ( -5.915eV)
-0.2217547E+00 ( -6.034eV)
-0.2791932E+00 ( -7.597eV)
-0.2987671E+00 ( -8.130eV)
-0.3094181E+00 ( -8.420eV)
-0.3135314E+00 ( -8.532eV)
-0.3821843E+00 ( -10.400eV)
-0.3849703E+00 ( -10.476eV)
-0.4093101E+00 ( -11.138eV)
-0.4122277E+00 ( -11.217eV)
-0.4266141E+00 ( -11.609eV)
-0.4277605E+00 ( -11.640eV)
-0.4342654E+00 ( -11.817eV)
-0.4372173E+00 ( -11.897eV)
-0.4406935E+00 ( -11.992eV)
-0.4489368E+00 ( -12.216eV)
-0.4656557E+00 ( -12.671eV)
-0.4939857E+00 ( -13.442eV)
-0.4957348E+00 ( -13.490eV)
-0.5417227E+00 ( -14.741eV)
-0.6149458E+00 ( -16.734eV)
-0.6363230E+00 ( -17.315eV)
-0.6656678E+00 ( -18.114eV)
-0.7474404E+00 ( -20.339eV)
-0.7489744E+00 ( -20.381eV)
-0.8218054E+00 ( -22.363eV)
-0.9630200E+00 ( -26.205eV)
-0.9678837E+00 ( -26.338eV)
-0.9706756E+00 ( -26.414eV)
-0.1145485E+01 ( -31.170eV)
-0.1151712E+01 ( -31.340eV)
-0.1154187E+01 ( -31.407eV)
Total PSPW energy : -0.1676383983E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( 0.0043, -0.0078, -0.0002 )
spin down ( 0.0043, -0.0078, -0.0002 )
total ( 0.0043, -0.0078, -0.0002 )
ionic ( 0.0028, -0.0042, -0.0003 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.1280, 0.3001, -0.0100 ) au
|mu| = 0.3265 au, 0.8297 Debye
output psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H4C7N3O6-tnt-0-/pspw-pbe0-151724.movecs
== Timing ==
cputime in seconds
prologue : 0.956336E+01
main loop : 0.548619E+03
epilogue : 0.159324E+01
total : 0.559776E+03
cputime/step: 0.133810E+02 ( 41 evalulations, 18 linesearches)
Time spent doing total step percent
total time : 0.559777E+03 0.136531E+02 100.0 %
i/o time : 0.251882E+01 0.614346E-01 0.4 %
FFTs : 0.522732E+03 0.127496E+02 93.4 %
dot products : 0.188891E+00 0.460710E-02 0.0 %
geodesic : 0.206978E+00 0.504824E-02 0.0 %
ffm_dgemm : 0.402342E-01 0.981323E-03 0.0 %
fmf_dgemm : 0.145812E+00 0.355638E-02 0.0 %
mmm_dgemm : 0.385739E-02 0.940826E-04 0.0 %
m_diagonalize : 0.487458E-02 0.118892E-03 0.0 %
exchange correlation : 0.288095E+00 0.702671E-02 0.1 %
local pseudopotentials : 0.407293E-02 0.993398E-04 0.0 %
non-local pseudopotentials : 0.176752E+00 0.431102E-02 0.0 %
structure factors : 0.953768E-02 0.232626E-03 0.0 %
phase factors : 0.758450E-04 0.184988E-05 0.0 %
masking and packing : 0.323786E+00 0.789722E-02 0.1 %
queue fft : 0.198825E+01 0.484938E-01 0.4 %
queue fft (serial) : 0.736959E+00 0.179746E-01 0.1 %
queue fft (message passing): 0.120146E+01 0.293039E-01 0.2 %
HFX potential : 0.544750E+03 0.132866E+02 97.3 %
non-local psp FFM : 0.105531E+00 0.257392E-02 0.0 %
non-local psp FMF : 0.592425E-01 0.144494E-02 0.0 %
non-local psp FFM A : 0.908592E-02 0.221608E-03 0.0 %
non-local psp FFM B : 0.663061E-01 0.161722E-02 0.0 %
== HFX Counters ==
HFX Evalulations = 41
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sun Mar 13 00:59:19 2022 <<<
Line search:
step= 0.50 grad=-2.2D-06 hess= 5.4D-07 energy= -167.638398 mode=restrict
new step= 2.00 predicted energy= -167.638400
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
--------
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 -0.70986765 1.19452504 -0.05667052
2 C 6.0000 -1.38540787 2.35026915 -0.10558371
3 H 1.0000 -0.86737938 3.26613474 -0.21280662
4 H 1.0000 -2.44034532 2.35754396 -0.04034955
5 C 6.0000 0.75460318 1.09752559 -0.04634622
6 N 7.0000 1.61048731 2.25273523 -0.10605886
7 O 8.0000 1.17045723 3.30108084 -0.54434703
8 O 8.0000 2.76711334 2.13985060 0.27396621
9 C 6.0000 1.42880830 -0.07181803 0.02757086
10 C 6.0000 0.75701981 -1.27834607 0.06326616
11 N 7.0000 1.47741172 -2.48737193 0.11588358
12 O 8.0000 2.70153958 -2.43794475 0.12027538
13 O 8.0000 0.85176573 -3.53976602 0.15522629
14 C 6.0000 -0.62289144 -1.28852236 0.04395856
15 C 6.0000 -1.33084023 -0.13492823 0.00278341
16 N 7.0000 -2.75530117 -0.32748874 0.01312756
17 O 8.0000 -3.48452558 0.61778791 0.26045919
18 O 8.0000 -3.19749926 -1.44506725 -0.21629229
19 H 1.0000 2.49026576 -0.06024185 0.04905726
20 H 1.0000 -1.14189751 -2.21447783 0.06814641
Atomic Mass
-----------
C 12.000000
H 1.007825
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1092.3771370357
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.3556111351 -0.5407598978 -0.0134420208
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Sun Mar 13 00:59:19 2022 <<<
================ input data ========================
input psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H4C7N3O6-tnt-0-/pspw-pbe0-151724.movecs
number of processors used: 72
processor grid : 72 x 1
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE0 (White and Bird) parameterization
- HFX relaxed
- HFX restricted orbitals : 1 2 3 4 5 6 7 8 9 10
- HFX restricted orbitals : 11 12 13 14 15 16 17 18 19 20
- HFX restricted orbitals : 21 22 23 24 25 26 27 28 29 30
- HFX restricted orbitals : 31 32 33 34 35 36 37 38 39 40
- HFX restricted orbitals : 41 42
- HFX free-space coulomb solver
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
elements involved in the cluster:
1: 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: 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
3: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
total charge: -1.000
atomic composition:
C : 7 H : 4 N : 3 O : 6
number of electrons: spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
number of orbitals : spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -14.301 24.388 -1.151 >
a2=< 22.634 13.241 -0.669 >
a3=< 0.026 0.853 17.757 >
reciprocal: b1=< -0.112 0.191 -0.009 >
b2=< 0.207 0.121 -0.006 >
b3=< 0.001 0.017 0.353 >
lattice: a= 28.295 b= 26.231 c= 17.777
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 13194.4
density cutoff=100.000 fft=128x120x 84( 315057 waves 4375 per task)
wavefnc cutoff= 50.000 fft=128x120x 84( 111423 waves 1547 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 Sun Mar 13 00:59:28 2022 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1676383741E+03 -0.83284E-05 0.57118E-03
20 -0.1676383977E+03 -0.50977E-06 0.90771E-06
30 -0.1676383994E+03 -0.47200E-07 0.17675E-06
40 -0.1676383994E+03 -0.39662E-07 0.44201E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sun Mar 13 01:15:17 2022 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1676383994E+03 ( -0.83819E+01/ion)
total orbital energy: -0.4060394413E+02 ( -0.96676E+00/electron)
hartree energy : 0.7088698845E+03 ( 0.16878E+02/electron)
exc-corr energy : -0.3267557189E+02 ( -0.77799E+00/electron)
HF exchange energy : -0.9691574321E+01 ( -0.23075E+00/electron)
ion-ion energy : 0.5623888286E+03 ( 0.28119E+02/ion)
kinetic (planewave) : 0.1176599203E+03 ( 0.28014E+01/electron)
V_local (planewave) : -0.1508710137E+04 ( -0.35922E+02/electron)
V_nl (planewave) : -0.5479749636E+01 ( -0.13047E+00/electron)
V_Coul (planewave) : 0.1417739769E+04 ( 0.33756E+02/electron)
V_xc. (planewave) : -0.4243059817E+02 ( -0.10103E+01/electron)
K.S. HFX energy : -0.1938314864E+02 ( -0.46150E+00/electron)
Virial Coefficient : -0.1180357045E+01
orbital energies:
-0.8895010E-01 ( -2.420eV)
-0.1792594E+00 ( -4.878eV)
-0.1821293E+00 ( -4.956eV)
-0.1851019E+00 ( -5.037eV)
-0.1995786E+00 ( -5.431eV)
-0.2011025E+00 ( -5.472eV)
-0.2033541E+00 ( -5.534eV)
-0.2083502E+00 ( -5.670eV)
-0.2108012E+00 ( -5.736eV)
-0.2140542E+00 ( -5.825eV)
-0.2173670E+00 ( -5.915eV)
-0.2217544E+00 ( -6.034eV)
-0.2792171E+00 ( -7.598eV)
-0.2987391E+00 ( -8.129eV)
-0.3093422E+00 ( -8.418eV)
-0.3135209E+00 ( -8.531eV)
-0.3822162E+00 ( -10.401eV)
-0.3848980E+00 ( -10.474eV)
-0.4093389E+00 ( -11.139eV)
-0.4122433E+00 ( -11.218eV)
-0.4266278E+00 ( -11.609eV)
-0.4277824E+00 ( -11.641eV)
-0.4342838E+00 ( -11.818eV)
-0.4372606E+00 ( -11.899eV)
-0.4406676E+00 ( -11.991eV)
-0.4488737E+00 ( -12.215eV)
-0.4656650E+00 ( -12.671eV)
-0.4939987E+00 ( -13.442eV)
-0.4957283E+00 ( -13.490eV)
-0.5416695E+00 ( -14.740eV)
-0.6149861E+00 ( -16.735eV)
-0.6363418E+00 ( -17.316eV)
-0.6656162E+00 ( -18.112eV)
-0.7474424E+00 ( -20.339eV)
-0.7489839E+00 ( -20.381eV)
-0.8218252E+00 ( -22.363eV)
-0.9631112E+00 ( -26.208eV)
-0.9678336E+00 ( -26.336eV)
-0.9705816E+00 ( -26.411eV)
-0.1145514E+01 ( -31.171eV)
-0.1151659E+01 ( -31.338eV)
-0.1154201E+01 ( -31.408eV)
Total PSPW energy : -0.1676383994E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( 0.0043, -0.0075, -0.0001 )
spin down ( 0.0043, -0.0075, -0.0001 )
total ( 0.0043, -0.0075, -0.0001 )
ionic ( 0.0028, -0.0039, -0.0002 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.1275, 0.2979, -0.0104 ) au
|mu| = 0.3242 au, 0.8240 Debye
Translation force removed: ( -0.00002 0.00002 0.00000)
============= Ion Gradients =================
Ion Forces:
1 C ( 0.000008 0.000029 -0.000005 )
2 C ( 0.000054 0.000071 0.000002 )
3 H ( 0.000033 0.000004 0.000026 )
4 H ( 0.000058 0.000006 0.000000 )
5 C ( 0.000099 0.000065 -0.000015 )
6 N ( -0.000048 0.000073 0.000118 )
7 O ( -0.000069 -0.000009 -0.000014 )
8 O ( 0.000064 -0.000191 0.000016 )
9 C ( 0.000001 0.000091 0.000088 )
10 C ( -0.000063 0.000053 -0.000047 )
11 N ( -0.000094 0.000053 0.000029 )
12 O ( 0.000031 -0.000234 -0.000034 )
13 O ( 0.000126 0.000027 -0.000015 )
14 C ( -0.000011 -0.000009 -0.000067 )
15 C ( -0.000090 0.000065 0.000022 )
16 N ( -0.000005 0.000117 -0.000086 )
17 O ( -0.000034 -0.000089 0.000003 )
18 O ( -0.000001 0.000012 0.000008 )
19 H ( 0.000003 -0.000045 -0.000031 )
20 H ( 0.000002 0.000007 -0.000002 )
C.O.M. ( 0.000000 0.000000 0.000000 )
===============================================
|F| = 0.507512E-03
|F|/nion = 0.253756E-04
max|Fatom|= 0.238084E-03 ( 0.012eV/Angstrom)
output psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H4C7N3O6-tnt-0-/pspw-pbe0-151724.movecs
== Timing ==
cputime in seconds
prologue : 0.944833E+01
main loop : 0.948473E+03
epilogue : 0.144921E+01
total : 0.959370E+03
cputime/step: 0.133588E+02 ( 71 evalulations, 31 linesearches)
Time spent doing total step percent
total time : 0.959372E+03 0.135123E+02 100.0 %
i/o time : 0.226499E+01 0.319013E-01 0.2 %
FFTs : 0.902372E+03 0.127095E+02 94.1 %
dot products : 0.315391E+00 0.444212E-02 0.0 %
geodesic : 0.361086E+00 0.508572E-02 0.0 %
ffm_dgemm : 0.667047E-01 0.939503E-03 0.0 %
fmf_dgemm : 0.257484E+00 0.362653E-02 0.0 %
mmm_dgemm : 0.710547E-02 0.100077E-03 0.0 %
m_diagonalize : 0.821468E-02 0.115700E-03 0.0 %
exchange correlation : 0.499092E+00 0.702946E-02 0.1 %
local pseudopotentials : 0.166552E-01 0.234581E-03 0.0 %
non-local pseudopotentials : 0.309480E+00 0.435887E-02 0.0 %
structure factors : 0.166067E-01 0.233898E-03 0.0 %
phase factors : 0.923840E-04 0.130118E-05 0.0 %
masking and packing : 0.579844E+00 0.816681E-02 0.1 %
queue fft : 0.347959E+01 0.490083E-01 0.4 %
queue fft (serial) : 0.129667E+01 0.182629E-01 0.1 %
queue fft (message passing): 0.209544E+01 0.295132E-01 0.2 %
HFX potential : 0.941756E+03 0.132642E+02 98.2 %
non-local psp FFM : 0.166247E+00 0.234151E-02 0.0 %
non-local psp FMF : 0.104033E+00 0.146526E-02 0.0 %
non-local psp FFM A : 0.152522E-01 0.214819E-03 0.0 %
non-local psp FFM B : 0.113460E+00 0.159803E-02 0.0 %
== HFX Counters ==
HFX Evalulations = 71
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sun Mar 13 01:15:18 2022 <<<
no constraints, skipping 0.000000000000000E+000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 17 -167.63839941 -2.1D-06 0.00017 0.00005 0.00256 0.01075 46809.0
ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.33959 0.00001
2 Stretch 1 5 1.46772 -0.00002
3 Stretch 1 15 1.46853 -0.00007
4 Stretch 2 3 1.05767 0.00001
5 Stretch 2 4 1.05698 0.00004
6 Stretch 5 6 1.43896 0.00015
7 Stretch 5 9 1.35181 -0.00000
8 Stretch 6 7 1.21850 -0.00004
9 Stretch 6 8 1.22268 -0.00006
10 Stretch 9 10 1.38141 -0.00002
11 Stretch 9 19 1.06174 -0.00000
12 Stretch 10 11 1.40836 -0.00017
13 Stretch 10 14 1.38008 -0.00002
14 Stretch 11 12 1.22513 -0.00004
15 Stretch 11 13 1.22495 0.00010
16 Stretch 14 15 1.35413 -0.00006
17 Stretch 14 20 1.06177 0.00000
18 Stretch 15 16 1.43745 -0.00004
19 Stretch 16 17 1.21922 0.00006
20 Stretch 16 18 1.22358 -0.00001
21 Bend 1 2 3 120.25170 0.00000
22 Bend 1 2 4 120.46430 0.00001
23 Bend 1 5 6 122.69243 0.00000
24 Bend 1 5 9 123.72407 -0.00004
25 Bend 1 15 14 123.46229 0.00005
26 Bend 1 15 16 122.72409 -0.00012
27 Bend 2 1 5 124.08698 0.00004
28 Bend 2 1 15 124.70079 -0.00006
29 Bend 3 2 4 119.28378 -0.00001
30 Bend 5 1 15 111.21097 0.00002
31 Bend 5 6 7 119.39528 0.00002
32 Bend 5 6 8 118.40117 0.00009
33 Bend 5 9 10 120.95641 -0.00001
34 Bend 5 9 19 119.35946 -0.00001
35 Bend 6 5 9 113.58235 0.00004
36 Bend 7 6 8 122.19784 -0.00010
37 Bend 9 10 11 120.13245 -0.00004
38 Bend 9 10 14 119.49355 0.00001
39 Bend 10 9 19 119.68155 0.00002
40 Bend 10 11 12 118.46302 -0.00013
41 Bend 10 11 13 118.52072 -0.00001
42 Bend 10 14 15 121.12358 -0.00003
43 Bend 10 14 20 119.66084 0.00002
44 Bend 11 10 14 120.37385 0.00003
45 Bend 12 11 13 123.01626 0.00014
46 Bend 14 15 16 113.81229 0.00007
47 Bend 15 14 20 119.21434 0.00000
48 Bend 15 16 17 119.36041 -0.00008
49 Bend 15 16 18 118.62886 0.00005
50 Bend 17 16 18 122.00734 0.00004
51 Torsion 1 5 6 7 -20.93530 0.00001
52 Torsion 1 5 6 8 159.91441 -0.00004
53 Torsion 1 5 9 10 1.76238 0.00000
54 Torsion 1 5 9 19 -178.82333 0.00001
55 Torsion 1 15 14 10 1.51436 0.00000
56 Torsion 1 15 14 20 -178.89147 0.00001
57 Torsion 1 15 16 17 -15.71465 0.00002
58 Torsion 1 15 16 18 164.94175 -0.00002
59 Torsion 2 1 5 6 -0.83141 -0.00001
60 Torsion 2 1 5 9 178.75394 -0.00001
61 Torsion 2 1 15 14 179.61641 0.00000
62 Torsion 2 1 15 16 0.06207 -0.00000
63 Torsion 3 2 1 5 4.58643 0.00000
64 Torsion 3 2 1 15 -175.85766 0.00000
65 Torsion 4 2 1 5 -175.58535 0.00000
66 Torsion 4 2 1 15 3.97056 0.00000
67 Torsion 5 1 15 14 -0.77810 -0.00000
68 Torsion 5 1 15 16 179.66756 -0.00000
69 Torsion 5 9 10 11 178.84921 -0.00000
70 Torsion 5 9 10 14 -1.00808 -0.00000
71 Torsion 6 5 1 15 179.56023 -0.00000
72 Torsion 6 5 9 10 -178.61839 0.00000
73 Torsion 6 5 9 19 0.79590 0.00001
74 Torsion 7 6 5 9 159.44100 0.00001
75 Torsion 8 6 5 9 -19.70929 -0.00004
76 Torsion 9 5 1 15 -0.85443 -0.00000
77 Torsion 9 10 11 12 -0.45785 0.00002
78 Torsion 9 10 11 13 179.53788 0.00001
79 Torsion 9 10 14 15 -0.60355 -0.00000
80 Torsion 9 10 14 20 179.80407 -0.00000
81 Torsion 10 14 15 16 -178.89545 0.00000
82 Torsion 11 10 9 19 -0.56321 -0.00001
83 Torsion 11 10 14 15 179.53951 0.00000
84 Torsion 11 10 14 20 -0.05287 -0.00000
85 Torsion 12 11 10 14 179.39818 0.00002
86 Torsion 13 11 10 14 -0.60609 0.00001
87 Torsion 14 10 9 19 179.57950 -0.00001
88 Torsion 14 15 16 17 164.69174 0.00002
89 Torsion 14 15 16 18 -14.65186 -0.00002
90 Torsion 16 15 14 20 0.69872 0.00001
Restricting overall step due to uphill motion. alpha= 0.90
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Sun Mar 13 01:15:18 2022 <<<
================ input data ========================
input psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H4C7N3O6-tnt-0-/pspw-pbe0-151724.movecs
number of processors used: 72
processor grid : 72 x 1
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE0 (White and Bird) parameterization
- HFX relaxed
- HFX restricted orbitals : 1 2 3 4 5 6 7 8 9 10
- HFX restricted orbitals : 11 12 13 14 15 16 17 18 19 20
- HFX restricted orbitals : 21 22 23 24 25 26 27 28 29 30
- HFX restricted orbitals : 31 32 33 34 35 36 37 38 39 40
- HFX restricted orbitals : 41 42
- HFX free-space coulomb solver
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
elements involved in the cluster:
1: 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: 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
3: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
total charge: -1.000
atomic composition:
C : 7 H : 4 N : 3 O : 6
number of electrons: spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
number of orbitals : spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -14.301 24.388 -1.151 >
a2=< 22.634 13.241 -0.669 >
a3=< 0.026 0.853 17.757 >
reciprocal: b1=< -0.112 0.191 -0.009 >
b2=< 0.207 0.121 -0.006 >
b3=< 0.001 0.017 0.353 >
lattice: a= 28.295 b= 26.231 c= 17.777
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 13194.4
density cutoff=100.000 fft=128x120x 84( 315057 waves 4375 per task)
wavefnc cutoff= 50.000 fft=128x120x 84( 111423 waves 1547 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 Sun Mar 13 01:15:28 2022 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1676383979E+03 -0.75990E-06 0.50509E-04
20 -0.1676383998E+03 -0.92083E-07 0.68769E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sun Mar 13 01:24:10 2022 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1676383998E+03 ( -0.83819E+01/ion)
total orbital energy: -0.4060417149E+02 ( -0.96677E+00/electron)
hartree energy : 0.7088577711E+03 ( 0.16878E+02/electron)
exc-corr energy : -0.3267550620E+02 ( -0.77799E+00/electron)
HF exchange energy : -0.9691552381E+01 ( -0.23075E+00/electron)
ion-ion energy : 0.5623769867E+03 ( 0.28119E+02/ion)
kinetic (planewave) : 0.1176596542E+03 ( 0.28014E+01/electron)
V_local (planewave) : -0.1508685964E+04 ( -0.35921E+02/electron)
V_nl (planewave) : -0.5479789124E+01 ( -0.13047E+00/electron)
V_Coul (planewave) : 0.1417715542E+04 ( 0.33755E+02/electron)
V_xc. (planewave) : -0.4243050989E+02 ( -0.10103E+01/electron)
K.S. HFX energy : -0.1938310476E+02 ( -0.46150E+00/electron)
Virial Coefficient : -0.1180359758E+01
orbital energies:
-0.8896210E-01 ( -2.421eV)
-0.1792737E+00 ( -4.878eV)
-0.1821510E+00 ( -4.957eV)
-0.1850452E+00 ( -5.035eV)
-0.1995753E+00 ( -5.431eV)
-0.2011202E+00 ( -5.473eV)
-0.2033586E+00 ( -5.534eV)
-0.2083309E+00 ( -5.669eV)
-0.2108051E+00 ( -5.736eV)
-0.2140622E+00 ( -5.825eV)
-0.2173768E+00 ( -5.915eV)
-0.2217627E+00 ( -6.035eV)
-0.2792426E+00 ( -7.599eV)
-0.2987412E+00 ( -8.129eV)
-0.3093307E+00 ( -8.417eV)
-0.3135353E+00 ( -8.532eV)
-0.3822253E+00 ( -10.401eV)
-0.3849145E+00 ( -10.474eV)
-0.4093282E+00 ( -11.138eV)
-0.4122521E+00 ( -11.218eV)
-0.4266327E+00 ( -11.609eV)
-0.4278086E+00 ( -11.641eV)
-0.4342989E+00 ( -11.818eV)
-0.4372486E+00 ( -11.898eV)
-0.4406606E+00 ( -11.991eV)
-0.4488726E+00 ( -12.215eV)
-0.4656470E+00 ( -12.671eV)
-0.4940058E+00 ( -13.443eV)
-0.4957345E+00 ( -13.490eV)
-0.5416719E+00 ( -14.740eV)
-0.6150018E+00 ( -16.735eV)
-0.6363450E+00 ( -17.316eV)
-0.6656238E+00 ( -18.113eV)
-0.7474418E+00 ( -20.339eV)
-0.7489946E+00 ( -20.381eV)
-0.8218310E+00 ( -22.363eV)
-0.9630618E+00 ( -26.206eV)
-0.9678085E+00 ( -26.336eV)
-0.9706119E+00 ( -26.412eV)
-0.1145535E+01 ( -31.172eV)
-0.1151642E+01 ( -31.338eV)
-0.1154213E+01 ( -31.408eV)
Total PSPW energy : -0.1676383998E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( 0.0043, -0.0076, -0.0001 )
spin down ( 0.0043, -0.0076, -0.0001 )
total ( 0.0043, -0.0076, -0.0001 )
ionic ( 0.0027, -0.0040, -0.0002 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.1275, 0.2997, -0.0105 ) au
|mu| = 0.3258 au, 0.8281 Debye
output psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H4C7N3O6-tnt-0-/pspw-pbe0-151724.movecs
== Timing ==
cputime in seconds
prologue : 0.933946E+01
main loop : 0.522053E+03
epilogue : 0.145913E+01
total : 0.532852E+03
cputime/step: 0.133860E+02 ( 39 evalulations, 17 linesearches)
Time spent doing total step percent
total time : 0.532853E+03 0.136629E+02 100.0 %
i/o time : 0.214474E+01 0.549934E-01 0.4 %
FFTs : 0.496155E+03 0.127219E+02 93.1 %
dot products : 0.155648E+00 0.399097E-02 0.0 %
geodesic : 0.195560E+00 0.501436E-02 0.0 %
ffm_dgemm : 0.336834E-01 0.863676E-03 0.0 %
fmf_dgemm : 0.143475E+00 0.367884E-02 0.0 %
mmm_dgemm : 0.435565E-02 0.111683E-03 0.0 %
m_diagonalize : 0.463462E-02 0.118836E-03 0.0 %
exchange correlation : 0.272084E+00 0.697652E-02 0.1 %
local pseudopotentials : 0.411282E-02 0.105457E-03 0.0 %
non-local pseudopotentials : 0.157497E+00 0.403839E-02 0.0 %
structure factors : 0.874685E-02 0.224278E-03 0.0 %
phase factors : 0.741840E-04 0.190215E-05 0.0 %
masking and packing : 0.331541E+00 0.850106E-02 0.1 %
queue fft : 0.192695E+01 0.494091E-01 0.4 %
queue fft (serial) : 0.718536E+00 0.184240E-01 0.1 %
queue fft (message passing): 0.116009E+01 0.297459E-01 0.2 %
HFX potential : 0.518322E+03 0.132903E+02 97.3 %
non-local psp FFM : 0.889891E-01 0.228177E-02 0.0 %
non-local psp FMF : 0.573699E-01 0.147102E-02 0.0 %
non-local psp FFM A : 0.807164E-02 0.206965E-03 0.0 %
non-local psp FFM B : 0.621340E-01 0.159318E-02 0.0 %
== HFX Counters ==
HFX Evalulations = 39
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sun Mar 13 01:24:11 2022 <<<
Line search:
step= 0.90 grad=-9.6D-07 hess= 5.9D-07 energy= -167.638400 mode=accept
new step= 0.90 predicted energy= -167.638400
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
--------
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 -0.70980634 1.19463598 -0.05666974
2 C 6.0000 -1.38537243 2.35042968 -0.10561668
3 H 1.0000 -0.86741591 3.26635917 -0.21238692
4 H 1.0000 -2.44031257 2.35744787 -0.04086134
5 C 6.0000 0.75471161 1.09776982 -0.04631660
6 N 7.0000 1.61053394 2.25287866 -0.10599374
7 O 8.0000 1.17044095 3.30137981 -0.54378150
8 O 8.0000 2.76735540 2.13948149 0.27336570
9 C 6.0000 1.42890202 -0.07157750 0.02764350
10 C 6.0000 0.75709555 -1.27805198 0.06324595
11 N 7.0000 1.47732188 -2.48736305 0.11591605
12 O 8.0000 2.70151117 -2.43897319 0.12009697
13 O 8.0000 0.85143442 -3.53949876 0.15539923
14 C 6.0000 -0.62279964 -1.28826974 0.04387838
15 C 6.0000 -1.33096914 -0.13475933 0.00275950
16 N 7.0000 -2.75545784 -0.32765360 0.01310846
17 O 8.0000 -3.48514373 0.61735252 0.25996566
18 O 8.0000 -3.19724180 -1.44561255 -0.21566515
19 H 1.0000 2.49036863 -0.06018789 0.04907848
20 H 1.0000 -1.14163964 -2.21430741 0.06809988
Atomic Mass
-----------
C 12.000000
H 1.007825
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1092.3535341034
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.3499911712 -0.5509647618 -0.0118322866
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Sun Mar 13 01:24:11 2022 <<<
================ input data ========================
input psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H4C7N3O6-tnt-0-/pspw-pbe0-151724.movecs
number of processors used: 72
processor grid : 72 x 1
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE0 (White and Bird) parameterization
- HFX relaxed
- HFX restricted orbitals : 1 2 3 4 5 6 7 8 9 10
- HFX restricted orbitals : 11 12 13 14 15 16 17 18 19 20
- HFX restricted orbitals : 21 22 23 24 25 26 27 28 29 30
- HFX restricted orbitals : 31 32 33 34 35 36 37 38 39 40
- HFX restricted orbitals : 41 42
- HFX free-space coulomb solver
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
elements involved in the cluster:
1: 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: 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
3: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
total charge: -1.000
atomic composition:
C : 7 H : 4 N : 3 O : 6
number of electrons: spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
number of orbitals : spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -14.301 24.388 -1.151 >
a2=< 22.634 13.241 -0.669 >
a3=< 0.026 0.853 17.757 >
reciprocal: b1=< -0.112 0.191 -0.009 >
b2=< 0.207 0.121 -0.006 >
b3=< 0.001 0.017 0.353 >
lattice: a= 28.295 b= 26.231 c= 17.777
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 13194.4
density cutoff=100.000 fft=128x120x 84( 315057 waves 4375 per task)
wavefnc cutoff= 50.000 fft=128x120x 84( 111423 waves 1547 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 Sun Mar 13 01:24:21 2022 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1676383998E+03 -0.38958E-07 0.21082E-10
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sun Mar 13 01:25:28 2022 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1676383998E+03 ( -0.83819E+01/ion)
total orbital energy: -0.4060416638E+02 ( -0.96677E+00/electron)
hartree energy : 0.7088577764E+03 ( 0.16878E+02/electron)
exc-corr energy : -0.3267550648E+02 ( -0.77799E+00/electron)
HF exchange energy : -0.9691552468E+01 ( -0.23075E+00/electron)
ion-ion energy : 0.5623769867E+03 ( 0.28119E+02/ion)
kinetic (planewave) : 0.1176596552E+03 ( 0.28014E+01/electron)
V_local (planewave) : -0.1508685970E+04 ( -0.35921E+02/electron)
V_nl (planewave) : -0.5479789495E+01 ( -0.13047E+00/electron)
V_Coul (planewave) : 0.1417715553E+04 ( 0.33755E+02/electron)
V_xc. (planewave) : -0.4243051026E+02 ( -0.10103E+01/electron)
K.S. HFX energy : -0.1938310494E+02 ( -0.46150E+00/electron)
Virial Coefficient : -0.1180359711E+01
orbital energies:
-0.8896200E-01 ( -2.421eV)
-0.1792735E+00 ( -4.878eV)
-0.1821509E+00 ( -4.957eV)
-0.1850453E+00 ( -5.035eV)
-0.1995753E+00 ( -5.431eV)
-0.2011201E+00 ( -5.473eV)
-0.2033586E+00 ( -5.534eV)
-0.2083309E+00 ( -5.669eV)
-0.2108051E+00 ( -5.736eV)
-0.2140622E+00 ( -5.825eV)
-0.2173767E+00 ( -5.915eV)
-0.2217626E+00 ( -6.035eV)
-0.2792425E+00 ( -7.599eV)
-0.2987411E+00 ( -8.129eV)
-0.3093306E+00 ( -8.417eV)
-0.3135352E+00 ( -8.532eV)
-0.3822253E+00 ( -10.401eV)
-0.3849143E+00 ( -10.474eV)
-0.4093282E+00 ( -11.138eV)
-0.4122520E+00 ( -11.218eV)
-0.4266326E+00 ( -11.609eV)
-0.4278085E+00 ( -11.641eV)
-0.4342988E+00 ( -11.818eV)
-0.4372486E+00 ( -11.898eV)
-0.4406606E+00 ( -11.991eV)
-0.4488726E+00 ( -12.215eV)
-0.4656471E+00 ( -12.671eV)
-0.4940057E+00 ( -13.443eV)
-0.4957344E+00 ( -13.490eV)
-0.5416718E+00 ( -14.740eV)
-0.6150016E+00 ( -16.735eV)
-0.6363450E+00 ( -17.316eV)
-0.6656237E+00 ( -18.113eV)
-0.7474418E+00 ( -20.339eV)
-0.7489946E+00 ( -20.381eV)
-0.8218309E+00 ( -22.363eV)
-0.9630618E+00 ( -26.206eV)
-0.9678085E+00 ( -26.336eV)
-0.9706119E+00 ( -26.412eV)
-0.1145535E+01 ( -31.172eV)
-0.1151642E+01 ( -31.338eV)
-0.1154213E+01 ( -31.408eV)
Total PSPW energy : -0.1676383998E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( 0.0043, -0.0076, -0.0001 )
spin down ( 0.0043, -0.0076, -0.0001 )
total ( 0.0043, -0.0076, -0.0001 )
ionic ( 0.0027, -0.0040, -0.0002 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.1275, 0.2996, -0.0105 ) au
|mu| = 0.3258 au, 0.8281 Debye
Translation force removed: ( -0.00002 0.00003 -0.00000)
============= Ion Gradients =================
Ion Forces:
1 C ( -0.000057 0.000108 -0.000010 )
2 C ( 0.000098 -0.000030 0.000008 )
3 H ( 0.000038 0.000013 0.000003 )
4 H ( 0.000028 0.000016 0.000028 )
5 C ( 0.000023 -0.000006 -0.000021 )
6 N ( 0.000008 0.000007 0.000081 )
7 O ( -0.000018 -0.000001 -0.000040 )
8 O ( 0.000040 -0.000078 0.000107 )
9 C ( 0.000028 0.000054 0.000071 )
10 C ( 0.000036 -0.000044 -0.000034 )
11 N ( -0.000017 0.000046 0.000003 )
12 O ( -0.000011 0.000009 -0.000005 )
13 O ( -0.000056 -0.000098 -0.000025 )
14 C ( -0.000067 0.000000 -0.000048 )
15 C ( -0.000047 0.000031 0.000037 )
16 N ( 0.000013 0.000003 -0.000060 )
17 O ( 0.000033 -0.000044 0.000031 )
18 O ( -0.000008 0.000078 -0.000092 )
19 H ( -0.000009 -0.000031 -0.000027 )
20 H ( -0.000022 -0.000016 -0.000001 )
C.O.M. ( -0.000000 0.000000 -0.000000 )
===============================================
|F| = 0.351099E-03
|F|/nion = 0.175550E-04
max|Fatom|= 0.138449E-03 ( 0.007eV/Angstrom)
output psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H4C7N3O6-tnt-0-/pspw-pbe0-151724.movecs
== Timing ==
cputime in seconds
prologue : 0.943835E+01
main loop : 0.670620E+02
epilogue : 0.145606E+01
total : 0.779564E+02
cputime/step: 0.134124E+02 ( 5 evalulations, 1 linesearches)
Time spent doing total step percent
total time : 0.779577E+02 0.155915E+02 100.0 %
i/o time : 0.226173E+01 0.452346E+00 2.9 %
FFTs : 0.636725E+02 0.127345E+02 81.7 %
dot products : 0.355225E-01 0.710451E-02 0.0 %
geodesic : 0.107048E-01 0.214096E-02 0.0 %
ffm_dgemm : 0.202070E-02 0.404139E-03 0.0 %
fmf_dgemm : 0.898222E-02 0.179644E-02 0.0 %
mmm_dgemm : 0.325095E-03 0.650190E-04 0.0 %
m_diagonalize : 0.511232E-03 0.102246E-03 0.0 %
exchange correlation : 0.347674E-01 0.695348E-02 0.0 %
local pseudopotentials : 0.169498E-01 0.338997E-02 0.0 %
non-local pseudopotentials : 0.383897E-01 0.767795E-02 0.0 %
structure factors : 0.171875E-02 0.343750E-03 0.0 %
phase factors : 0.801400E-04 0.160280E-04 0.0 %
masking and packing : 0.515255E-01 0.103051E-01 0.1 %
queue fft : 0.248323E+00 0.496646E-01 0.3 %
queue fft (serial) : 0.911610E-01 0.182322E-01 0.1 %
queue fft (message passing): 0.150980E+00 0.301961E-01 0.2 %
HFX potential : 0.664841E+02 0.132968E+02 85.3 %
non-local psp FFM : 0.110850E-01 0.221700E-02 0.0 %
non-local psp FMF : 0.736601E-02 0.147320E-02 0.0 %
non-local psp FFM A : 0.981877E-03 0.196375E-03 0.0 %
non-local psp FFM B : 0.782878E-02 0.156576E-02 0.0 %
== HFX Counters ==
HFX Evalulations = 5
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sun Mar 13 01:25:29 2022 <<<
no constraints, skipping 0.000000000000000E+000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 18 -167.63839983 -4.2D-07 0.00009 0.00003 0.00054 0.00194 47420.0
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 1.33964 0.00009
2 Stretch 1 5 1.46775 0.00001
3 Stretch 1 15 1.46856 -0.00006
4 Stretch 2 3 1.05764 -0.00001
5 Stretch 2 4 1.05695 0.00001
6 Stretch 5 6 1.43884 0.00005
7 Stretch 5 9 1.35180 0.00002
8 Stretch 6 7 1.21848 -0.00005
9 Stretch 6 8 1.22271 -0.00005
10 Stretch 9 10 1.38137 -0.00003
11 Stretch 9 19 1.06174 0.00001
12 Stretch 10 11 1.40852 0.00001
13 Stretch 10 14 1.38007 -0.00004
14 Stretch 11 12 1.22515 -0.00001
15 Stretch 11 13 1.22486 -0.00009
16 Stretch 14 15 1.35417 -0.00002
17 Stretch 14 20 1.06176 -0.00002
18 Stretch 15 16 1.43753 0.00004
19 Stretch 16 17 1.21919 0.00006
20 Stretch 16 18 1.22366 0.00004
21 Bend 1 2 3 120.25746 0.00000
22 Bend 1 2 4 120.45223 0.00000
23 Bend 1 5 6 122.69813 0.00001
24 Bend 1 5 9 123.71817 -0.00003
25 Bend 1 15 14 123.44472 0.00001
26 Bend 1 15 16 122.74482 -0.00004
27 Bend 2 1 5 124.08158 0.00004
28 Bend 2 1 15 124.69324 -0.00005
29 Bend 3 2 4 119.29009 -0.00000
30 Bend 5 1 15 111.22393 0.00001
31 Bend 5 6 7 119.39864 0.00002
32 Bend 5 6 8 118.38711 0.00003
33 Bend 5 9 10 120.95511 -0.00001
34 Bend 5 9 19 119.36874 0.00000
35 Bend 6 5 9 113.58255 0.00001
36 Bend 7 6 8 122.20833 -0.00005
37 Bend 9 10 11 120.14235 0.00002
38 Bend 9 10 14 119.49703 0.00001
39 Bend 10 9 19 119.67348 0.00001
40 Bend 10 11 12 118.49941 0.00004
41 Bend 10 11 13 118.51677 -0.00003
42 Bend 10 14 15 121.13174 0.00002
43 Bend 10 14 20 119.65245 -0.00000
44 Bend 11 10 14 120.36048 -0.00003
45 Bend 12 11 13 122.98383 -0.00000
46 Bend 14 15 16 113.80912 0.00003
47 Bend 15 14 20 119.21453 -0.00001
48 Bend 15 16 17 119.37498 -0.00000
49 Bend 15 16 18 118.62066 -0.00000
50 Bend 17 16 18 122.00084 0.00001
51 Torsion 1 5 6 7 -20.90691 0.00003
52 Torsion 1 5 6 8 159.95851 0.00002
53 Torsion 1 5 9 10 1.76730 -0.00001
54 Torsion 1 5 9 19 -178.82866 0.00001
55 Torsion 1 15 14 10 1.51910 -0.00001
56 Torsion 1 15 14 20 -178.89431 0.00001
57 Torsion 1 15 16 17 -15.68955 0.00004
58 Torsion 1 15 16 18 164.97970 0.00003
59 Torsion 2 1 5 6 -0.83014 -0.00000
60 Torsion 2 1 5 9 178.75346 0.00000
61 Torsion 2 1 15 14 179.61219 0.00000
62 Torsion 2 1 15 16 0.05973 -0.00000
63 Torsion 3 2 1 5 4.55807 -0.00001
64 Torsion 3 2 1 15 -175.88470 -0.00001
65 Torsion 4 2 1 5 -175.61512 -0.00001
66 Torsion 4 2 1 15 3.94212 -0.00001
67 Torsion 5 1 15 14 -0.78121 0.00000
68 Torsion 5 1 15 16 179.66633 -0.00000
69 Torsion 5 9 10 11 178.84911 -0.00000
70 Torsion 5 9 10 14 -1.01163 0.00000
71 Torsion 6 5 1 15 179.56040 0.00000
72 Torsion 6 5 9 10 -178.61505 -0.00000
73 Torsion 6 5 9 19 0.78899 0.00001
74 Torsion 7 6 5 9 159.47101 0.00003
75 Torsion 8 6 5 9 -19.66357 0.00002
76 Torsion 9 5 1 15 -0.85601 0.00000
77 Torsion 9 10 11 12 -0.47763 0.00000
78 Torsion 9 10 11 13 179.52532 0.00000
79 Torsion 9 10 14 15 -0.60504 0.00000
80 Torsion 9 10 14 20 179.81016 -0.00001
81 Torsion 10 14 15 16 -178.89233 -0.00000
82 Torsion 11 10 9 19 -0.55313 -0.00001
83 Torsion 11 10 14 15 179.53453 0.00001
84 Torsion 11 10 14 20 -0.05027 -0.00000
85 Torsion 12 11 10 14 179.38190 -0.00000
86 Torsion 13 11 10 14 -0.61515 -0.00000
87 Torsion 14 10 9 19 179.58613 -0.00001
88 Torsion 14 15 16 17 164.71863 0.00003
89 Torsion 14 15 16 18 -14.61213 0.00003
90 Torsion 16 15 14 20 0.69425 0.00001
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Sun Mar 13 01:25:29 2022 <<<
================ input data ========================
input psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H4C7N3O6-tnt-0-/pspw-pbe0-151724.movecs
number of processors used: 72
processor grid : 72 x 1
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE0 (White and Bird) parameterization
- HFX relaxed
- HFX restricted orbitals : 1 2 3 4 5 6 7 8 9 10
- HFX restricted orbitals : 11 12 13 14 15 16 17 18 19 20
- HFX restricted orbitals : 21 22 23 24 25 26 27 28 29 30
- HFX restricted orbitals : 31 32 33 34 35 36 37 38 39 40
- HFX restricted orbitals : 41 42
- HFX free-space coulomb solver
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
elements involved in the cluster:
1: 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: 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
3: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
total charge: -1.000
atomic composition:
C : 7 H : 4 N : 3 O : 6
number of electrons: spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
number of orbitals : spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -14.301 24.388 -1.151 >
a2=< 22.634 13.241 -0.669 >
a3=< 0.026 0.853 17.757 >
reciprocal: b1=< -0.112 0.191 -0.009 >
b2=< 0.207 0.121 -0.006 >
b3=< 0.001 0.017 0.353 >
lattice: a= 28.295 b= 26.231 c= 17.777
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 13194.4
density cutoff=100.000 fft=128x120x 84( 315057 waves 4375 per task)
wavefnc cutoff= 50.000 fft=128x120x 84( 111423 waves 1547 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 Sun Mar 13 01:25:39 2022 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1676383885E+03 -0.38271E-05 0.28216E-03
20 -0.1676383987E+03 -0.19076E-06 0.30704E-06
30 -0.1676383990E+03 -0.86922E-07 0.10722E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sun Mar 13 01:37:29 2022 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1676383990E+03 ( -0.83819E+01/ion)
total orbital energy: -0.4060461542E+02 ( -0.96678E+00/electron)
hartree energy : 0.7088490631E+03 ( 0.16877E+02/electron)
exc-corr energy : -0.3267542791E+02 ( -0.77799E+00/electron)
HF exchange energy : -0.9691528820E+01 ( -0.23075E+00/electron)
ion-ion energy : 0.5623687766E+03 ( 0.28118E+02/ion)
kinetic (planewave) : 0.1176593879E+03 ( 0.28014E+01/electron)
V_local (planewave) : -0.1508668847E+04 ( -0.35921E+02/electron)
V_nl (planewave) : -0.5479823179E+01 ( -0.13047E+00/electron)
V_Coul (planewave) : 0.1417698126E+04 ( 0.33755E+02/electron)
V_xc. (planewave) : -0.4243040206E+02 ( -0.10102E+01/electron)
K.S. HFX energy : -0.1938305764E+02 ( -0.46150E+00/electron)
Virial Coefficient : -0.1180364340E+01
orbital energies:
-0.8895940E-01 ( -2.421eV)
-0.1793480E+00 ( -4.880eV)
-0.1821045E+00 ( -4.955eV)
-0.1849714E+00 ( -5.033eV)
-0.1996292E+00 ( -5.432eV)
-0.2011483E+00 ( -5.474eV)
-0.2033617E+00 ( -5.534eV)
-0.2083006E+00 ( -5.668eV)
-0.2108366E+00 ( -5.737eV)
-0.2140804E+00 ( -5.825eV)
-0.2173825E+00 ( -5.915eV)
-0.2217660E+00 ( -6.035eV)
-0.2792446E+00 ( -7.599eV)
-0.2987617E+00 ( -8.130eV)
-0.3093499E+00 ( -8.418eV)
-0.3135702E+00 ( -8.533eV)
-0.3822010E+00 ( -10.400eV)
-0.3849601E+00 ( -10.475eV)
-0.4093005E+00 ( -11.138eV)
-0.4122470E+00 ( -11.218eV)
-0.4266234E+00 ( -11.609eV)
-0.4277994E+00 ( -11.641eV)
-0.4342907E+00 ( -11.818eV)
-0.4372129E+00 ( -11.897eV)
-0.4406912E+00 ( -11.992eV)
-0.4489363E+00 ( -12.216eV)
-0.4656294E+00 ( -12.671eV)
-0.4940035E+00 ( -13.443eV)
-0.4957404E+00 ( -13.490eV)
-0.5416892E+00 ( -14.740eV)
-0.6150020E+00 ( -16.735eV)
-0.6363486E+00 ( -17.316eV)
-0.6656567E+00 ( -18.114eV)
-0.7474482E+00 ( -20.339eV)
-0.7490044E+00 ( -20.382eV)
-0.8218258E+00 ( -22.363eV)
-0.9629566E+00 ( -26.204eV)
-0.9678235E+00 ( -26.336eV)
-0.9706949E+00 ( -26.414eV)
-0.1145511E+01 ( -31.171eV)
-0.1151687E+01 ( -31.339eV)
-0.1154209E+01 ( -31.408eV)
Total PSPW energy : -0.1676383990E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( 0.0042, -0.0078, -0.0001 )
spin down ( 0.0042, -0.0078, -0.0001 )
total ( 0.0042, -0.0078, -0.0001 )
ionic ( 0.0026, -0.0042, -0.0002 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.1276, 0.3012, -0.0105 ) au
|mu| = 0.3272 au, 0.8317 Debye
output psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H4C7N3O6-tnt-0-/pspw-pbe0-151724.movecs
== Timing ==
cputime in seconds
prologue : 0.924884E+01
main loop : 0.710127E+03
epilogue : 0.150987E+01
total : 0.720885E+03
cputime/step: 0.133986E+02 ( 53 evalulations, 23 linesearches)
Time spent doing total step percent
total time : 0.720887E+03 0.136016E+02 100.0 %
i/o time : 0.213240E+01 0.402340E-01 0.3 %
FFTs : 0.676796E+03 0.127697E+02 93.9 %
dot products : 0.224658E+00 0.423882E-02 0.0 %
geodesic : 0.264345E+00 0.498765E-02 0.0 %
ffm_dgemm : 0.489016E-01 0.922671E-03 0.0 %
fmf_dgemm : 0.188013E+00 0.354742E-02 0.0 %
mmm_dgemm : 0.518868E-02 0.978997E-04 0.0 %
m_diagonalize : 0.613339E-02 0.115724E-03 0.0 %
exchange correlation : 0.376026E+00 0.709483E-02 0.1 %
local pseudopotentials : 0.400548E-02 0.755751E-04 0.0 %
non-local pseudopotentials : 0.216827E+00 0.409107E-02 0.0 %
structure factors : 0.124800E-01 0.235471E-03 0.0 %
phase factors : 0.674790E-04 0.127319E-05 0.0 %
masking and packing : 0.425358E+00 0.802563E-02 0.1 %
queue fft : 0.257782E+01 0.486382E-01 0.4 %
queue fft (serial) : 0.958117E+00 0.180777E-01 0.1 %
queue fft (message passing): 0.155483E+01 0.293363E-01 0.2 %
HFX potential : 0.705154E+03 0.133048E+02 97.8 %
non-local psp FFM : 0.124105E+00 0.234161E-02 0.0 %
non-local psp FMF : 0.772283E-01 0.145714E-02 0.0 %
non-local psp FFM A : 0.111980E-01 0.211283E-03 0.0 %
non-local psp FFM B : 0.845999E-01 0.159623E-02 0.0 %
== HFX Counters ==
HFX Evalulations = 53
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sun Mar 13 01:37:30 2022 <<<
Line search:
step= 1.00 grad=-1.3D-06 hess= 2.1D-06 energy= -167.638399 mode=bracket
new step= 0.30 predicted energy= -167.638400
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
--------
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 -0.70982083 1.19470134 -0.05666547
2 C 6.0000 -1.38528854 2.35053253 -0.10562314
3 H 1.0000 -0.86729933 3.26641947 -0.21258971
4 H 1.0000 -2.44021078 2.35759020 -0.04066571
5 C 6.0000 0.75468408 1.09781206 -0.04631817
6 N 7.0000 1.61044772 2.25289063 -0.10600662
7 O 8.0000 1.17048689 3.30115829 -0.54448943
8 O 8.0000 2.76710410 2.13945152 0.27388048
9 C 6.0000 1.42890892 -0.07149531 0.02771668
10 C 6.0000 0.75711154 -1.27799270 0.06323834
11 N 7.0000 1.47733381 -2.48735741 0.11593787
12 O 8.0000 2.70154995 -2.43921087 0.12009142
13 O 8.0000 0.85148817 -3.53951222 0.15543329
14 C 6.0000 -0.62280370 -1.28819717 0.04379984
15 C 6.0000 -1.33101864 -0.13467833 0.00276057
16 N 7.0000 -2.75549260 -0.32768403 0.01313183
17 O 8.0000 -3.48526539 0.61702045 0.26073688
18 O 8.0000 -3.19717092 -1.44556127 -0.21626054
19 H 1.0000 2.49037520 -0.06014437 0.04913477
20 H 1.0000 -1.14160311 -2.21426280 0.06802291
Atomic Mass
-----------
C 12.000000
H 1.007825
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1092.3490192121
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.3466962529 -0.5566972082 -0.0114659602
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Sun Mar 13 01:37:30 2022 <<<
================ input data ========================
input psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H4C7N3O6-tnt-0-/pspw-pbe0-151724.movecs
number of processors used: 72
processor grid : 72 x 1
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE0 (White and Bird) parameterization
- HFX relaxed
- HFX restricted orbitals : 1 2 3 4 5 6 7 8 9 10
- HFX restricted orbitals : 11 12 13 14 15 16 17 18 19 20
- HFX restricted orbitals : 21 22 23 24 25 26 27 28 29 30
- HFX restricted orbitals : 31 32 33 34 35 36 37 38 39 40
- HFX restricted orbitals : 41 42
- HFX free-space coulomb solver
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
elements involved in the cluster:
1: 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: 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
3: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
total charge: -1.000
atomic composition:
C : 7 H : 4 N : 3 O : 6
number of electrons: spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
number of orbitals : spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -14.301 24.388 -1.151 >
a2=< 22.634 13.241 -0.669 >
a3=< 0.026 0.853 17.757 >
reciprocal: b1=< -0.112 0.191 -0.009 >
b2=< 0.207 0.121 -0.006 >
b3=< 0.001 0.017 0.353 >
lattice: a= 28.295 b= 26.231 c= 17.777
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 13194.4
density cutoff=100.000 fft=128x120x 84( 315057 waves 4375 per task)
wavefnc cutoff= 50.000 fft=128x120x 84( 111423 waves 1547 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 Sun Mar 13 01:37:40 2022 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1676383949E+03 -0.19042E-05 0.13794E-03
20 -0.1676383998E+03 -0.84991E-07 0.13539E-06
30 -0.1676383999E+03 -0.68619E-07 0.70520E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sun Mar 13 01:48:35 2022 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1676383999E+03 ( -0.83819E+01/ion)
total orbital energy: -0.4060424758E+02 ( -0.96677E+00/electron)
hartree energy : 0.7088552068E+03 ( 0.16878E+02/electron)
exc-corr energy : -0.3267548242E+02 ( -0.77799E+00/electron)
HF exchange energy : -0.9691544073E+01 ( -0.23075E+00/electron)
ion-ion energy : 0.5623745158E+03 ( 0.28119E+02/ion)
kinetic (planewave) : 0.1176595776E+03 ( 0.28014E+01/electron)
V_local (planewave) : -0.1508680870E+04 ( -0.35921E+02/electron)
V_nl (planewave) : -0.5479803495E+01 ( -0.13047E+00/electron)
V_Coul (planewave) : 0.1417710414E+04 ( 0.33755E+02/electron)
V_xc. (planewave) : -0.4243047702E+02 ( -0.10102E+01/electron)
K.S. HFX energy : -0.1938308815E+02 ( -0.46150E+00/electron)
Virial Coefficient : -0.1180360663E+01
orbital energies:
-0.8895716E-01 ( -2.421eV)
-0.1792915E+00 ( -4.879eV)
-0.1821316E+00 ( -4.956eV)
-0.1850387E+00 ( -5.035eV)
-0.1995899E+00 ( -5.431eV)
-0.2011261E+00 ( -5.473eV)
-0.2033566E+00 ( -5.534eV)
-0.2083344E+00 ( -5.669eV)
-0.2108224E+00 ( -5.737eV)
-0.2140654E+00 ( -5.825eV)
-0.2173731E+00 ( -5.915eV)
-0.2217612E+00 ( -6.034eV)
-0.2792368E+00 ( -7.598eV)
-0.2987438E+00 ( -8.129eV)
-0.3093297E+00 ( -8.417eV)
-0.3135411E+00 ( -8.532eV)
-0.3822170E+00 ( -10.401eV)
-0.3849228E+00 ( -10.474eV)
-0.4093279E+00 ( -11.138eV)
-0.4122462E+00 ( -11.218eV)
-0.4266281E+00 ( -11.609eV)
-0.4278010E+00 ( -11.641eV)
-0.4342970E+00 ( -11.818eV)
-0.4372493E+00 ( -11.898eV)
-0.4406684E+00 ( -11.991eV)
-0.4488861E+00 ( -12.215eV)
-0.4656497E+00 ( -12.671eV)
-0.4940014E+00 ( -13.443eV)
-0.4957340E+00 ( -13.490eV)
-0.5416719E+00 ( -14.740eV)
-0.6149982E+00 ( -16.735eV)
-0.6363472E+00 ( -17.316eV)
-0.6656273E+00 ( -18.113eV)
-0.7474458E+00 ( -20.339eV)
-0.7489911E+00 ( -20.381eV)
-0.8218260E+00 ( -22.363eV)
-0.9630464E+00 ( -26.206eV)
-0.9678169E+00 ( -26.336eV)
-0.9706234E+00 ( -26.412eV)
-0.1145543E+01 ( -31.172eV)
-0.1151660E+01 ( -31.339eV)
-0.1154198E+01 ( -31.408eV)
Total PSPW energy : -0.1676383999E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( 0.0042, -0.0076, -0.0001 )
spin down ( 0.0042, -0.0076, -0.0001 )
total ( 0.0042, -0.0076, -0.0001 )
ionic ( 0.0027, -0.0041, -0.0002 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.1275, 0.2991, -0.0105 ) au
|mu| = 0.3253 au, 0.8268 Debye
Translation force removed: ( -0.00001 0.00003 0.00000)
============= Ion Gradients =================
Ion Forces:
1 C ( -0.000034 0.000091 -0.000012 )
2 C ( 0.000067 -0.000051 0.000009 )
3 H ( 0.000020 0.000009 0.000015 )
4 H ( -0.000004 0.000013 0.000015 )
5 C ( 0.000022 -0.000000 -0.000005 )
6 N ( -0.000002 -0.000071 0.000065 )
7 O ( 0.000004 0.000021 -0.000016 )
8 O ( 0.000034 -0.000017 0.000076 )
9 C ( 0.000022 -0.000005 0.000072 )
10 C ( 0.000006 -0.000028 -0.000034 )
11 N ( 0.000008 -0.000060 -0.000005 )
12 O ( -0.000038 0.000066 -0.000026 )
13 O ( -0.000079 -0.000029 -0.000005 )
14 C ( -0.000061 -0.000010 -0.000052 )
15 C ( 0.000010 -0.000023 0.000019 )
16 N ( 0.000006 -0.000046 -0.000058 )
17 O ( 0.000030 0.000034 0.000043 )
18 O ( 0.000015 0.000100 -0.000070 )
19 H ( -0.000003 -0.000031 -0.000018 )
20 H ( -0.000013 0.000006 -0.000017 )
C.O.M. ( -0.000000 0.000000 0.000000 )
===============================================
|F| = 0.306658E-03
|F|/nion = 0.153329E-04
max|Fatom|= 0.122908E-03 ( 0.006eV/Angstrom)
output psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H4C7N3O6-tnt-0-/pspw-pbe0-151724.movecs
== Timing ==
cputime in seconds
prologue : 0.956822E+01
main loop : 0.655517E+03
epilogue : 0.153255E+01
total : 0.666618E+03
cputime/step: 0.133779E+02 ( 49 evalulations, 21 linesearches)
Time spent doing total step percent
total time : 0.666619E+03 0.136045E+02 100.0 %
i/o time : 0.246380E+01 0.502816E-01 0.4 %
FFTs : 0.623947E+03 0.127336E+02 93.6 %
dot products : 0.215392E+00 0.439575E-02 0.0 %
geodesic : 0.246748E+00 0.503568E-02 0.0 %
ffm_dgemm : 0.440667E-01 0.899320E-03 0.0 %
fmf_dgemm : 0.177998E+00 0.363262E-02 0.0 %
mmm_dgemm : 0.516434E-02 0.105395E-03 0.0 %
m_diagonalize : 0.562727E-02 0.114842E-03 0.0 %
exchange correlation : 0.347345E+00 0.708867E-02 0.1 %
local pseudopotentials : 0.170909E-01 0.348795E-03 0.0 %
non-local pseudopotentials : 0.217053E+00 0.442966E-02 0.0 %
structure factors : 0.115711E-01 0.236144E-03 0.0 %
phase factors : 0.732080E-04 0.149404E-05 0.0 %
masking and packing : 0.410060E+00 0.836857E-02 0.1 %
queue fft : 0.241756E+01 0.493380E-01 0.4 %
queue fft (serial) : 0.901428E+00 0.183965E-01 0.1 %
queue fft (message passing): 0.145557E+01 0.297055E-01 0.2 %
HFX potential : 0.650819E+03 0.132820E+02 97.6 %
non-local psp FFM : 0.111554E+00 0.227662E-02 0.0 %
non-local psp FMF : 0.724338E-01 0.147824E-02 0.0 %
non-local psp FFM A : 0.102247E-01 0.208667E-03 0.0 %
non-local psp FFM B : 0.774250E-01 0.158010E-02 0.0 %
== HFX Counters ==
HFX Evalulations = 49
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sun Mar 13 01:48:37 2022 <<<
no constraints, skipping 0.000000000000000E+000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 19 -167.63839985 -2.5D-08 0.00007 0.00002 0.00037 0.00146 48807.7
ok ok ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.33963 0.00006
2 Stretch 1 5 1.46774 0.00001
3 Stretch 1 15 1.46856 0.00001
4 Stretch 2 3 1.05764 -0.00000
5 Stretch 2 4 1.05694 -0.00002
6 Stretch 5 6 1.43878 0.00003
7 Stretch 5 9 1.35179 0.00000
8 Stretch 6 7 1.21848 -0.00005
9 Stretch 6 8 1.22272 -0.00003
10 Stretch 9 10 1.38138 -0.00002
11 Stretch 9 19 1.06174 0.00000
12 Stretch 10 11 1.40857 0.00004
13 Stretch 10 14 1.38009 -0.00001
14 Stretch 11 12 1.22517 0.00001
15 Stretch 11 13 1.22486 -0.00004
16 Stretch 14 15 1.35420 0.00002
17 Stretch 14 20 1.06176 0.00000
18 Stretch 15 16 1.43753 0.00007
19 Stretch 16 17 1.21916 -0.00001
20 Stretch 16 18 1.22366 0.00007
21 Bend 1 2 3 120.25907 -0.00001
22 Bend 1 2 4 120.44904 0.00001
23 Bend 1 5 6 122.69603 0.00002
24 Bend 1 5 9 123.72111 0.00000
25 Bend 1 15 14 123.44167 -0.00003
26 Bend 1 15 16 122.75083 0.00004
27 Bend 2 1 5 124.07805 -0.00001
28 Bend 2 1 15 124.69620 0.00002
29 Bend 3 2 4 119.29167 0.00000
30 Bend 5 1 15 111.22450 -0.00000
31 Bend 5 6 7 119.39557 0.00002
32 Bend 5 6 8 118.37734 -0.00001
33 Bend 5 9 10 120.95362 0.00001
34 Bend 5 9 19 119.37287 -0.00001
35 Bend 6 5 9 113.58169 -0.00002
36 Bend 7 6 8 122.22099 -0.00001
37 Bend 9 10 11 120.14431 0.00002
38 Bend 9 10 14 119.49567 -0.00000
39 Bend 10 9 19 119.67077 0.00000
40 Bend 10 11 12 118.50949 0.00006
41 Bend 10 11 13 118.52019 -0.00001
42 Bend 10 14 15 121.13383 0.00002
43 Bend 10 14 20 119.64914 -0.00001
44 Bend 11 10 14 120.35987 -0.00002
45 Bend 12 11 13 122.97032 -0.00005
46 Bend 14 15 16 113.80614 -0.00002
47 Bend 15 14 20 119.21570 -0.00001
48 Bend 15 16 17 119.37873 0.00003
49 Bend 15 16 18 118.61835 -0.00001
50 Bend 17 16 18 121.99930 -0.00002
51 Torsion 1 5 6 7 -20.94678 0.00002
52 Torsion 1 5 6 8 159.93056 0.00002
53 Torsion 1 5 9 10 1.77570 -0.00001
54 Torsion 1 5 9 19 -178.82912 0.00000
55 Torsion 1 15 14 10 1.52665 -0.00001
56 Torsion 1 15 14 20 -178.89415 0.00000
57 Torsion 1 15 16 17 -15.73067 0.00003
58 Torsion 1 15 16 18 164.94631 0.00003
59 Torsion 2 1 5 6 -0.82989 0.00000
60 Torsion 2 1 5 9 178.75002 0.00000
61 Torsion 2 1 15 14 179.60770 0.00001
62 Torsion 2 1 15 16 0.05831 0.00001
63 Torsion 3 2 1 5 4.56976 -0.00000
64 Torsion 3 2 1 15 -175.87202 -0.00000
65 Torsion 4 2 1 5 -175.60276 -0.00000
66 Torsion 4 2 1 15 3.95545 -0.00000
67 Torsion 5 1 15 14 -0.78484 0.00001
68 Torsion 5 1 15 16 179.66577 0.00001
69 Torsion 5 9 10 11 178.84660 -0.00000
70 Torsion 5 9 10 14 -1.01598 0.00000
71 Torsion 6 5 1 15 179.55977 0.00000
72 Torsion 6 5 9 10 -178.61004 -0.00000
73 Torsion 6 5 9 19 0.78514 0.00001
74 Torsion 7 6 5 9 159.43447 0.00002
75 Torsion 8 6 5 9 -19.68819 0.00002
76 Torsion 9 5 1 15 -0.86032 0.00000
77 Torsion 9 10 11 12 -0.48478 0.00001
78 Torsion 9 10 11 13 179.52076 0.00002
79 Torsion 9 10 14 15 -0.60853 0.00000
80 Torsion 9 10 14 20 179.81407 -0.00001
81 Torsion 10 14 15 16 -178.88757 -0.00001
82 Torsion 11 10 9 19 -0.54679 -0.00001
83 Torsion 11 10 14 15 179.52919 0.00001
84 Torsion 11 10 14 20 -0.04821 -0.00000
85 Torsion 12 11 10 14 179.37659 0.00001
86 Torsion 13 11 10 14 -0.61787 0.00001
87 Torsion 14 10 9 19 179.59063 -0.00001
88 Torsion 14 15 16 17 164.68030 0.00003
89 Torsion 14 15 16 18 -14.64271 0.00003
90 Torsion 16 15 14 20 0.69163 0.00000
----------------------
Optimization converged
----------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 19 -167.63839985 -2.5D-08 0.00007 0.00002 0.00037 0.00146 48807.7
ok ok ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.33963 0.00006
2 Stretch 1 5 1.46774 0.00001
3 Stretch 1 15 1.46856 0.00001
4 Stretch 2 3 1.05764 -0.00000
5 Stretch 2 4 1.05694 -0.00002
6 Stretch 5 6 1.43878 0.00003
7 Stretch 5 9 1.35179 0.00000
8 Stretch 6 7 1.21848 -0.00005
9 Stretch 6 8 1.22272 -0.00003
10 Stretch 9 10 1.38138 -0.00002
11 Stretch 9 19 1.06174 0.00000
12 Stretch 10 11 1.40857 0.00004
13 Stretch 10 14 1.38009 -0.00001
14 Stretch 11 12 1.22517 0.00001
15 Stretch 11 13 1.22486 -0.00004
16 Stretch 14 15 1.35420 0.00002
17 Stretch 14 20 1.06176 0.00000
18 Stretch 15 16 1.43753 0.00007
19 Stretch 16 17 1.21916 -0.00001
20 Stretch 16 18 1.22366 0.00007
21 Bend 1 2 3 120.25907 -0.00001
22 Bend 1 2 4 120.44904 0.00001
23 Bend 1 5 6 122.69603 0.00002
24 Bend 1 5 9 123.72111 0.00000
25 Bend 1 15 14 123.44167 -0.00003
26 Bend 1 15 16 122.75083 0.00004
27 Bend 2 1 5 124.07805 -0.00001
28 Bend 2 1 15 124.69620 0.00002
29 Bend 3 2 4 119.29167 0.00000
30 Bend 5 1 15 111.22450 -0.00000
31 Bend 5 6 7 119.39557 0.00002
32 Bend 5 6 8 118.37734 -0.00001
33 Bend 5 9 10 120.95362 0.00001
34 Bend 5 9 19 119.37287 -0.00001
35 Bend 6 5 9 113.58169 -0.00002
36 Bend 7 6 8 122.22099 -0.00001
37 Bend 9 10 11 120.14431 0.00002
38 Bend 9 10 14 119.49567 -0.00000
39 Bend 10 9 19 119.67077 0.00000
40 Bend 10 11 12 118.50949 0.00006
41 Bend 10 11 13 118.52019 -0.00001
42 Bend 10 14 15 121.13383 0.00002
43 Bend 10 14 20 119.64914 -0.00001
44 Bend 11 10 14 120.35987 -0.00002
45 Bend 12 11 13 122.97032 -0.00005
46 Bend 14 15 16 113.80614 -0.00002
47 Bend 15 14 20 119.21570 -0.00001
48 Bend 15 16 17 119.37873 0.00003
49 Bend 15 16 18 118.61835 -0.00001
50 Bend 17 16 18 121.99930 -0.00002
51 Torsion 1 5 6 7 -20.94678 0.00002
52 Torsion 1 5 6 8 159.93056 0.00002
53 Torsion 1 5 9 10 1.77570 -0.00001
54 Torsion 1 5 9 19 -178.82912 0.00000
55 Torsion 1 15 14 10 1.52665 -0.00001
56 Torsion 1 15 14 20 -178.89415 0.00000
57 Torsion 1 15 16 17 -15.73067 0.00003
58 Torsion 1 15 16 18 164.94631 0.00003
59 Torsion 2 1 5 6 -0.82989 0.00000
60 Torsion 2 1 5 9 178.75002 0.00000
61 Torsion 2 1 15 14 179.60770 0.00001
62 Torsion 2 1 15 16 0.05831 0.00001
63 Torsion 3 2 1 5 4.56976 -0.00000
64 Torsion 3 2 1 15 -175.87202 -0.00000
65 Torsion 4 2 1 5 -175.60276 -0.00000
66 Torsion 4 2 1 15 3.95545 -0.00000
67 Torsion 5 1 15 14 -0.78484 0.00001
68 Torsion 5 1 15 16 179.66577 0.00001
69 Torsion 5 9 10 11 178.84660 -0.00000
70 Torsion 5 9 10 14 -1.01598 0.00000
71 Torsion 6 5 1 15 179.55977 0.00000
72 Torsion 6 5 9 10 -178.61004 -0.00000
73 Torsion 6 5 9 19 0.78514 0.00001
74 Torsion 7 6 5 9 159.43447 0.00002
75 Torsion 8 6 5 9 -19.68819 0.00002
76 Torsion 9 5 1 15 -0.86032 0.00000
77 Torsion 9 10 11 12 -0.48478 0.00001
78 Torsion 9 10 11 13 179.52076 0.00002
79 Torsion 9 10 14 15 -0.60853 0.00000
80 Torsion 9 10 14 20 179.81407 -0.00001
81 Torsion 10 14 15 16 -178.88757 -0.00001
82 Torsion 11 10 9 19 -0.54679 -0.00001
83 Torsion 11 10 14 15 179.52919 0.00001
84 Torsion 11 10 14 20 -0.04821 -0.00000
85 Torsion 12 11 10 14 179.37659 0.00001
86 Torsion 13 11 10 14 -0.61787 0.00001
87 Torsion 14 10 9 19 179.59063 -0.00001
88 Torsion 14 15 16 17 164.68030 0.00003
89 Torsion 14 15 16 18 -14.64271 0.00003
90 Torsion 16 15 14 20 0.69163 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 -0.70982083 1.19470134 -0.05666547
2 C 6.0000 -1.38528854 2.35053253 -0.10562314
3 H 1.0000 -0.86729933 3.26641947 -0.21258971
4 H 1.0000 -2.44021078 2.35759020 -0.04066571
5 C 6.0000 0.75468408 1.09781206 -0.04631817
6 N 7.0000 1.61044772 2.25289063 -0.10600662
7 O 8.0000 1.17048689 3.30115829 -0.54448943
8 O 8.0000 2.76710410 2.13945152 0.27388048
9 C 6.0000 1.42890892 -0.07149531 0.02771668
10 C 6.0000 0.75711154 -1.27799270 0.06323834
11 N 7.0000 1.47733381 -2.48735741 0.11593787
12 O 8.0000 2.70154995 -2.43921087 0.12009142
13 O 8.0000 0.85148817 -3.53951222 0.15543329
14 C 6.0000 -0.62280370 -1.28819717 0.04379984
15 C 6.0000 -1.33101864 -0.13467833 0.00276057
16 N 7.0000 -2.75549260 -0.32768403 0.01313183
17 O 8.0000 -3.48526539 0.61702045 0.26073688
18 O 8.0000 -3.19717092 -1.44556127 -0.21626054
19 H 1.0000 2.49037520 -0.06014437 0.04913477
20 H 1.0000 -1.14160311 -2.21426280 0.06802291
Atomic Mass
-----------
C 12.000000
H 1.007825
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1092.3490192121
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.3466962529 -0.5566972082 -0.0114659602
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 1.33963 -0.12541
2 Stretch 1 5 1.46774 0.05728
3 Stretch 1 15 1.46856 0.05813
4 Stretch 2 3 1.05764 -0.02775
5 Stretch 2 4 1.05694 -0.02852
6 Stretch 5 6 1.43878 -0.01586
7 Stretch 5 9 1.35179 -0.05553
8 Stretch 6 7 1.21848 -0.01835
9 Stretch 6 8 1.22272 -0.01385
10 Stretch 9 10 1.38138 -0.01536
11 Stretch 9 19 1.06174 -0.02904
12 Stretch 10 11 1.40857 -0.06076
13 Stretch 10 14 1.38009 -0.01768
14 Stretch 11 12 1.22517 -0.01403
15 Stretch 11 13 1.22486 -0.01032
16 Stretch 14 15 1.35420 -0.05388
17 Stretch 14 20 1.06176 -0.02895
18 Stretch 15 16 1.43753 -0.01844
19 Stretch 16 17 1.21916 -0.01718
20 Stretch 16 18 1.22366 -0.01357
21 Bend 1 2 3 120.25907 -0.83595
22 Bend 1 2 4 120.44904 -0.55716
23 Bend 1 5 6 122.69603 1.71569
24 Bend 1 5 9 123.72111 0.73259
25 Bend 1 15 14 123.44167 0.57168
26 Bend 1 15 16 122.75083 1.62797
27 Bend 2 1 5 124.07805 2.01421
28 Bend 2 1 15 124.69620 2.40001
29 Bend 3 2 4 119.29167 1.39785
30 Bend 5 1 15 111.22450 -4.41546
31 Bend 5 6 7 119.39557 2.22436
32 Bend 5 6 8 118.37734 1.75994
33 Bend 5 9 10 120.95362 1.91297
34 Bend 5 9 19 119.37287 -0.56735
35 Bend 6 5 9 113.58169 -2.44101
36 Bend 7 6 8 122.22099 -3.92195
37 Bend 9 10 11 120.14431 0.24307
38 Bend 9 10 14 119.49567 -0.86029
39 Bend 10 9 19 119.67077 -1.34836
40 Bend 10 11 12 118.50949 1.16328
41 Bend 10 11 13 118.52019 0.95668
42 Bend 10 14 15 121.13383 2.03570
43 Bend 10 14 20 119.64914 -1.32000
44 Bend 11 10 14 120.35987 0.61708
45 Bend 12 11 13 122.97032 -2.11995
46 Bend 14 15 16 113.80614 -2.18853
47 Bend 15 14 20 119.21570 -0.71703
48 Bend 15 16 17 119.37873 2.09565
49 Bend 15 16 18 118.61835 2.00958
50 Bend 17 16 18 121.99930 -4.03569
51 Torsion 1 5 6 7 -20.94678 44.84758
52 Torsion 1 5 6 8 159.93056 42.90336
53 Torsion 1 5 9 10 1.77570 0.97717
54 Torsion 1 5 9 19 -178.82912 0.38643
55 Torsion 1 15 14 10 1.52665 0.78474
56 Torsion 1 15 14 20 -178.89415 0.37531
57 Torsion 1 15 16 17 -15.73067 47.41958
58 Torsion 1 15 16 18 164.94631 45.17624
59 Torsion 2 1 5 6 -0.82989 -1.38935
60 Torsion 2 1 5 9 178.75002 -0.70984
61 Torsion 2 1 15 14 179.60770 -0.15338
62 Torsion 2 1 15 16 0.05831 -1.04036
63 Torsion 3 2 1 5 4.56976 -33.68577
64 Torsion 3 2 1 15 -175.87202 -34.13172
65 Torsion 4 2 1 5 -175.60276 -34.68599
66 Torsion 4 2 1 15 3.95545 -35.13194
67 Torsion 5 1 15 14 -0.78484 -0.54983
68 Torsion 5 1 15 16 179.66577 -1.43682
69 Torsion 5 9 10 11 178.84660 -0.90558
70 Torsion 5 9 10 14 -1.01598 -0.75658
71 Torsion 6 5 1 15 179.55977 -0.99580
72 Torsion 6 5 9 10 -178.61004 1.64052
73 Torsion 6 5 9 19 0.78514 1.04978
74 Torsion 7 6 5 9 159.43447 44.20245
75 Torsion 8 6 5 9 -19.68819 42.25823
76 Torsion 9 5 1 15 -0.86032 -0.31628
77 Torsion 9 10 11 12 -0.48478 -0.00310
78 Torsion 9 10 11 13 179.52076 0.04469
79 Torsion 9 10 14 15 -0.60853 -0.13132
80 Torsion 9 10 14 20 179.81407 0.27980
81 Torsion 10 14 15 16 -178.88757 1.64446
82 Torsion 11 10 9 19 -0.54679 -0.31321
83 Torsion 11 10 14 15 179.52919 0.01797
84 Torsion 11 10 14 20 -0.04821 0.42908
85 Torsion 12 11 10 14 179.37659 -0.15322
86 Torsion 13 11 10 14 -0.61787 -0.10544
87 Torsion 14 10 9 19 179.59063 -0.16422
88 Torsion 14 15 16 17 164.68030 46.58068
89 Torsion 14 15 16 18 -14.64271 44.33733
90 Torsion 16 15 14 20 0.69163 1.23502
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.53153 | 1.33963
3 H | 2 C | 1.99865 | 1.05764
4 H | 2 C | 1.99733 | 1.05694
5 C | 1 C | 2.77363 | 1.46774
6 N | 5 C | 2.71891 | 1.43878
7 O | 6 N | 2.30260 | 1.21848
8 O | 6 N | 2.31060 | 1.22272
9 C | 5 C | 2.55452 | 1.35179
10 C | 9 C | 2.61043 | 1.38138
11 N | 10 C | 2.66181 | 1.40857
12 O | 11 N | 2.31523 | 1.22517
13 O | 11 N | 2.31464 | 1.22486
14 C | 10 C | 2.60799 | 1.38009
15 C | 1 C | 2.77518 | 1.46856
15 C | 14 C | 2.55907 | 1.35420
16 N | 15 C | 2.71653 | 1.43753
17 O | 16 N | 2.30387 | 1.21916
18 O | 16 N | 2.31239 | 1.22366
19 H | 9 C | 2.00640 | 1.06174
20 H | 14 C | 2.00644 | 1.06176
------------------------------------------------------------------------------
number of included internuclear distances: 20
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 C | 5 C | 124.08
2 C | 1 C | 15 C | 124.70
5 C | 1 C | 15 C | 111.22
1 C | 2 C | 3 H | 120.26
1 C | 2 C | 4 H | 120.45
3 H | 2 C | 4 H | 119.29
1 C | 5 C | 6 N | 122.70
1 C | 5 C | 9 C | 123.72
6 N | 5 C | 9 C | 113.58
5 C | 6 N | 7 O | 119.40
5 C | 6 N | 8 O | 118.38
7 O | 6 N | 8 O | 122.22
5 C | 9 C | 10 C | 120.95
5 C | 9 C | 19 H | 119.37
10 C | 9 C | 19 H | 119.67
9 C | 10 C | 11 N | 120.14
9 C | 10 C | 14 C | 119.50
11 N | 10 C | 14 C | 120.36
10 C | 11 N | 12 O | 118.51
10 C | 11 N | 13 O | 118.52
12 O | 11 N | 13 O | 122.97
10 C | 14 C | 15 C | 121.13
10 C | 14 C | 20 H | 119.65
15 C | 14 C | 20 H | 119.22
1 C | 15 C | 14 C | 123.44
1 C | 15 C | 16 N | 122.75
14 C | 15 C | 16 N | 113.81
15 C | 16 N | 17 O | 119.38
15 C | 16 N | 18 O | 118.62
17 O | 16 N | 18 O | 122.00
------------------------------------------------------------------------------
number of included internuclear angles: 30
==============================================================================
Task times cpu: 47339.6s wall: 48803.8s
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 Sun Mar 13 01:48:37 2022 <<<
================ input data ========================
input psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H4C7N3O6-tnt-0-/pspw-pbe0-151724.movecs
number of processors used: 72
processor grid : 72 x 1
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE0 (White and Bird) parameterization
- HFX relaxed
- HFX restricted orbitals : 1 2 3 4 5 6 7 8 9 10
- HFX restricted orbitals : 11 12 13 14 15 16 17 18 19 20
- HFX restricted orbitals : 21 22 23 24 25 26 27 28 29 30
- HFX restricted orbitals : 31 32 33 34 35 36 37 38 39 40
- HFX restricted orbitals : 41 42
- HFX free-space coulomb solver
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
elements involved in the cluster:
1: 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: 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
3: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
total charge: -1.000
atomic composition:
C : 7 H : 4 N : 3 O : 6
number of electrons: spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
number of orbitals : spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -14.301 24.388 -1.151 >
a2=< 22.634 13.241 -0.669 >
a3=< 0.026 0.853 17.757 >
reciprocal: b1=< -0.112 0.191 -0.009 >
b2=< 0.207 0.121 -0.006 >
b3=< 0.001 0.017 0.353 >
lattice: a= 28.295 b= 26.231 c= 17.777
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 13194.4
density cutoff=100.000 fft=128x120x 84( 315057 waves 4375 per task)
wavefnc cutoff= 50.000 fft=128x120x 84( 111423 waves 1547 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 Sun Mar 13 01:48:46 2022 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1676383999E+03 -0.28474E-07 0.11545E-10
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sun Mar 13 01:49:54 2022 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1676383999E+03 ( -0.83819E+01/ion)
total orbital energy: -0.4060424815E+02 ( -0.96677E+00/electron)
hartree energy : 0.7088552062E+03 ( 0.16878E+02/electron)
exc-corr energy : -0.3267548240E+02 ( -0.77799E+00/electron)
HF exchange energy : -0.9691544075E+01 ( -0.23075E+00/electron)
ion-ion energy : 0.5623745158E+03 ( 0.28119E+02/ion)
kinetic (planewave) : 0.1176595773E+03 ( 0.28014E+01/electron)
V_local (planewave) : -0.1508680869E+04 ( -0.35921E+02/electron)
V_nl (planewave) : -0.5479803408E+01 ( -0.13047E+00/electron)
V_Coul (planewave) : 0.1417710412E+04 ( 0.33755E+02/electron)
V_xc. (planewave) : -0.4243047700E+02 ( -0.10102E+01/electron)
K.S. HFX energy : -0.1938308815E+02 ( -0.46150E+00/electron)
Virial Coefficient : -0.1180360668E+01
orbital energies:
-0.8895718E-01 ( -2.421eV)
-0.1792915E+00 ( -4.879eV)
-0.1821316E+00 ( -4.956eV)
-0.1850387E+00 ( -5.035eV)
-0.1995900E+00 ( -5.431eV)
-0.2011261E+00 ( -5.473eV)
-0.2033566E+00 ( -5.534eV)
-0.2083344E+00 ( -5.669eV)
-0.2108225E+00 ( -5.737eV)
-0.2140654E+00 ( -5.825eV)
-0.2173731E+00 ( -5.915eV)
-0.2217612E+00 ( -6.034eV)
-0.2792368E+00 ( -7.598eV)
-0.2987439E+00 ( -8.129eV)
-0.3093298E+00 ( -8.417eV)
-0.3135411E+00 ( -8.532eV)
-0.3822170E+00 ( -10.401eV)
-0.3849228E+00 ( -10.474eV)
-0.4093280E+00 ( -11.138eV)
-0.4122462E+00 ( -11.218eV)
-0.4266281E+00 ( -11.609eV)
-0.4278010E+00 ( -11.641eV)
-0.4342970E+00 ( -11.818eV)
-0.4372494E+00 ( -11.898eV)
-0.4406683E+00 ( -11.991eV)
-0.4488861E+00 ( -12.215eV)
-0.4656497E+00 ( -12.671eV)
-0.4940014E+00 ( -13.443eV)
-0.4957340E+00 ( -13.490eV)
-0.5416720E+00 ( -14.740eV)
-0.6149982E+00 ( -16.735eV)
-0.6363472E+00 ( -17.316eV)
-0.6656273E+00 ( -18.113eV)
-0.7474458E+00 ( -20.339eV)
-0.7489912E+00 ( -20.381eV)
-0.8218260E+00 ( -22.363eV)
-0.9630464E+00 ( -26.206eV)
-0.9678169E+00 ( -26.336eV)
-0.9706234E+00 ( -26.412eV)
-0.1145543E+01 ( -31.172eV)
-0.1151660E+01 ( -31.339eV)
-0.1154198E+01 ( -31.408eV)
Total PSPW energy : -0.1676383999E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( 0.0042, -0.0076, -0.0001 )
spin down ( 0.0042, -0.0076, -0.0001 )
total ( 0.0042, -0.0076, -0.0001 )
ionic ( 0.0027, -0.0041, -0.0002 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.1275, 0.2991, -0.0105 ) au
|mu| = 0.3253 au, 0.8268 Debye
output psi filename:/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H4C7N3O6-tnt-0-/pspw-pbe0-151724.movecs
== Timing ==
cputime in seconds
prologue : 0.936373E+01
main loop : 0.672213E+02
epilogue : 0.141770E+01
total : 0.780027E+02
cputime/step: 0.134443E+02 ( 5 evalulations, 1 linesearches)
Time spent doing total step percent
total time : 0.780041E+02 0.156008E+02 100.0 %
i/o time : 0.214381E+01 0.428762E+00 2.7 %
FFTs : 0.641946E+02 0.128389E+02 82.3 %
dot products : 0.193430E-01 0.386861E-02 0.0 %
geodesic : 0.106363E-01 0.212727E-02 0.0 %
ffm_dgemm : 0.208870E-02 0.417739E-03 0.0 %
fmf_dgemm : 0.870682E-02 0.174136E-02 0.0 %
mmm_dgemm : 0.232124E-03 0.464248E-04 0.0 %
m_diagonalize : 0.500169E-03 0.100034E-03 0.0 %
exchange correlation : 0.358464E-01 0.716927E-02 0.0 %
local pseudopotentials : 0.398559E-02 0.797118E-03 0.0 %
non-local pseudopotentials : 0.206940E-01 0.413880E-02 0.0 %
structure factors : 0.126928E-02 0.253856E-03 0.0 %
phase factors : 0.697400E-04 0.139480E-04 0.0 %
masking and packing : 0.488632E-01 0.977265E-02 0.1 %
queue fft : 0.241117E+00 0.482233E-01 0.3 %
queue fft (serial) : 0.878625E-01 0.175725E-01 0.1 %
queue fft (message passing): 0.147193E+00 0.294386E-01 0.2 %
HFX potential : 0.667037E+02 0.133407E+02 85.5 %
non-local psp FFM : 0.121179E-01 0.242359E-02 0.0 %
non-local psp FMF : 0.706635E-02 0.141327E-02 0.0 %
non-local psp FFM A : 0.982987E-03 0.196597E-03 0.0 %
non-local psp FFM B : 0.802231E-02 0.160446E-02 0.0 %
== HFX Counters ==
HFX Evalulations = 5
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sun Mar 13 01:49:55 2022 <<<
Saving state for pspw with suffix hess
/tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H4C7N3O6-tnt-0-/pspw-pbe0-151724.movecs
initial hessian
zero matrix
atom: 1 xyz: 1(+) wall time: 48886.4 date: Sun Mar 13 01:49:56 2022
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 : -0.1676383704E+03
== Timing ==
cputime in seconds
prologue : 0.930082E+01
main loop : 0.643106E+03
epilogue : 0.143417E+01
total : 0.653841E+03
cputime/step: 0.133980E+02 ( 48 evalulations, 21 linesearches)
== HFX Counters ==
HFX Evalulations = 48
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sun Mar 13 03:00:50 2022 <<<
atom: 1 xyz: 1(-) wall time: 49540.9 date: Sun Mar 13 03:00:50 2022
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 : -0.1676383719E+03
== Timing ==
cputime in seconds
prologue : 0.945715E+01
main loop : 0.643282E+03
epilogue : 0.141883E+01
total : 0.654158E+03
cputime/step: 0.134017E+02 ( 48 evalulations, 21 linesearches)
== HFX Counters ==
HFX Evalulations = 48
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sun Mar 13 03:11:45 2022 <<<
atom: 1 xyz: 2(+) wall time: 50195.7 date: Sun Mar 13 03:11:45 2022
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 : -0.1676383657E+03
== Timing ==
cputime in seconds
prologue : 0.935396E+01
main loop : 0.669269E+03
epilogue : 0.153206E+01
total : 0.680155E+03
cputime/step: 0.133854E+02 ( 50 evalulations, 22 linesearches)
== HFX Counters ==
HFX Evalulations = 50
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sun Mar 13 03:23:06 2022 <<<
atom: 1 xyz: 2(-) wall time: 50876.6 date: Sun Mar 13 03:23:06 2022
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 : -0.1676383632E+03
== Timing ==
cputime in seconds
prologue : 0.959624E+01
main loop : 0.669910E+03
epilogue : 0.152760E+01
total : 0.681033E+03
cputime/step: 0.133982E+02 ( 50 evalulations, 22 linesearches)
== HFX Counters ==
HFX Evalulations = 50
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sun Mar 13 03:34:28 2022 <<<
atom: 1 xyz: 3(+) wall time: 51558.5 date: Sun Mar 13 03:34:28 2022
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 : -0.1676383916E+03
== Timing ==
cputime in seconds
prologue : 0.943836E+01
main loop : 0.641520E+03
epilogue : 0.154140E+01
total : 0.652500E+03
cputime/step: 0.133650E+02 ( 48 evalulations, 21 linesearches)
== HFX Counters ==
HFX Evalulations = 48
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sun Mar 13 03:45:21 2022 <<<
atom: 1 xyz: 3(-) wall time: 52211.7 date: Sun Mar 13 03:45:21 2022
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 : -0.1676383919E+03
== Timing ==
cputime in seconds
prologue : 0.964914E+01
main loop : 0.642491E+03
epilogue : 0.152901E+01
total : 0.653669E+03
cputime/step: 0.133852E+02 ( 48 evalulations, 21 linesearches)
== HFX Counters ==
HFX Evalulations = 48
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sun Mar 13 03:56:15 2022 <<<
atom: 2 xyz: 1(+) wall time: 52866.3 date: Sun Mar 13 03:56:15 2022
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 : -0.1676383648E+03
== Timing ==
cputime in seconds
prologue : 0.940218E+01
main loop : 0.640164E+03
epilogue : 0.153824E+01
total : 0.651105E+03
cputime/step: 0.133368E+02 ( 48 evalulations, 21 linesearches)
== HFX Counters ==
HFX Evalulations = 48
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sun Mar 13 04:07:07 2022 <<<
atom: 2 xyz: 1(-) wall time: 53518.2 date: Sun Mar 13 04:07:07 2022
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 : -0.1676383636E+03
== Timing ==
cputime in seconds
prologue : 0.954689E+01
main loop : 0.642112E+03
epilogue : 0.155280E+01
total : 0.653212E+03
cputime/step: 0.133773E+02 ( 48 evalulations, 21 linesearches)
== HFX Counters ==
HFX Evalulations = 48
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sun Mar 13 04:18:01 2022 <<<
atom: 2 xyz: 2(+) wall time: 54172.3 date: Sun Mar 13 04:18:01 2022
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 : -0.1676383620E+03
== Timing ==
cputime in seconds
prologue : 0.941113E+01
main loop : 0.641215E+03
epilogue : 0.150096E+01
total : 0.652127E+03
cputime/step: 0.133586E+02 ( 48 evalulations, 21 linesearches)
== HFX Counters ==
HFX Evalulations = 48
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sun Mar 13 04:28:54 2022 <<<
atom: 2 xyz: 2(-) wall time: 54825.2 date: Sun Mar 13 04:28:54 2022
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 : -0.1676383622E+03
== Timing ==
cputime in seconds
prologue : 0.953865E+01
main loop : 0.641448E+03
epilogue : 0.153354E+01
total : 0.652520E+03
cputime/step: 0.133635E+02 ( 48 evalulations, 21 linesearches)
== HFX Counters ==
HFX Evalulations = 48
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sun Mar 13 04:39:48 2022 <<<
atom: 2 xyz: 3(+) wall time: 55478.5 date: Sun Mar 13 04:39:48 2022
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 : -0.1676383947E+03
== Timing ==
cputime in seconds
prologue : 0.944231E+01
main loop : 0.641461E+03
epilogue : 0.153351E+01
total : 0.652437E+03
cputime/step: 0.133638E+02 ( 48 evalulations, 21 linesearches)
== HFX Counters ==
HFX Evalulations = 48
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sun Mar 13 04:50:41 2022 <<<
atom: 2 xyz: 3(-) wall time: 56131.8 date: Sun Mar 13 04:50:41 2022
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 : -0.1676383945E+03
== Timing ==
cputime in seconds
prologue : 0.952493E+01
main loop : 0.641851E+03
epilogue : 0.160841E+01
total : 0.652984E+03
cputime/step: 0.133719E+02 ( 48 evalulations, 21 linesearches)
== HFX Counters ==
HFX Evalulations = 48
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sun Mar 13 05:01:35 2022 <<<
atom: 3 xyz: 1(+) wall time: 56785.6 date: Sun Mar 13 05:01:35 2022
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 : -0.1676383933E+03
== Timing ==
cputime in seconds
prologue : 0.950752E+01
main loop : 0.427737E+03
epilogue : 0.156339E+01
total : 0.438808E+03
cputime/step: 0.133668E+02 ( 32 evalulations, 14 linesearches)
== HFX Counters ==
HFX Evalulations = 32
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sun Mar 13 05:08:55 2022 <<<
atom: 3 xyz: 1(-) wall time: 57225.3 date: Sun Mar 13 05:08:55 2022
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 : -0.1676383931E+03
== Timing ==
cputime in seconds
prologue : 0.938863E+01
main loop : 0.427739E+03
epilogue : 0.153688E+01
total : 0.438665E+03
cputime/step: 0.133669E+02 ( 32 evalulations, 14 linesearches)
== HFX Counters ==
HFX Evalulations = 32
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sun Mar 13 05:16:14 2022 <<<
atom: 3 xyz: 2(+) wall time: 57664.7 date: Sun Mar 13 05:16:14 2022
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 : -0.1676383857E+03
== Timing ==
cputime in seconds
prologue : 0.940708E+01
main loop : 0.454524E+03
epilogue : 0.154413E+01
total : 0.465475E+03
cputime/step: 0.133683E+02 ( 34 evalulations, 15 linesearches)
== HFX Counters ==
HFX Evalulations = 34
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sun Mar 13 05:24:00 2022 <<<
atom: 3 xyz: 2(-) wall time: 58131.0 date: Sun Mar 13 05:24:00 2022
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 : -0.1676383847E+03
== Timing ==
cputime in seconds
prologue : 0.935095E+01
main loop : 0.454666E+03
epilogue : 0.153799E+01
total : 0.465555E+03
cputime/step: 0.133725E+02 ( 34 evalulations, 15 linesearches)
== HFX Counters ==
HFX Evalulations = 34
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sun Mar 13 05:31:47 2022 <<<
atom: 3 xyz: 3(+) wall time: 58597.4 date: Sun Mar 13 05:31:47 2022
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 : -0.1676383988E+03
== Timing ==
cputime in seconds
prologue : 0.938797E+01
main loop : 0.484328E+03
epilogue : 0.145313E+01
total : 0.495169E+03
cputime/step: 0.134536E+02 ( 36 evalulations, 16 linesearches)
== HFX Counters ==
HFX Evalulations = 36
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sun Mar 13 05:40:03 2022 <<<
atom: 3 xyz: 3(-) wall time: 59093.3 date: Sun Mar 13 05:40:03 2022
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 : -0.1676383982E+03
== Timing ==
cputime in seconds
prologue : 0.946885E+01
main loop : 0.455205E+03
epilogue : 0.154275E+01
total : 0.466217E+03
cputime/step: 0.133884E+02 ( 34 evalulations, 15 linesearches)
== HFX Counters ==
HFX Evalulations = 34
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sun Mar 13 05:47:49 2022 <<<
atom: 4 xyz: 1(+) wall time: 59560.3 date: Sun Mar 13 05:47:49 2022
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 : -0.1676383808E+03
== Timing ==
cputime in seconds
prologue : 0.934861E+01
main loop : 0.455111E+03
epilogue : 0.152837E+01
total : 0.465988E+03
cputime/step: 0.133856E+02 ( 34 evalulations, 15 linesearches)
== HFX Counters ==
HFX Evalulations = 34
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sun Mar 13 05:55:36 2022 <<<
atom: 4 xyz: 1(-) wall time: 60027.1 date: Sun Mar 13 05:55:36 2022
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 : -0.1676383815E+03
== Timing ==
cputime in seconds
prologue : 0.939420E+01
main loop : 0.455129E+03
epilogue : 0.154547E+01
total : 0.466068E+03
cputime/step: 0.133861E+02 ( 34 evalulations, 15 linesearches)
== HFX Counters ==
HFX Evalulations = 34
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sun Mar 13 06:03:23 2022 <<<
atom: 4 xyz: 2(+) wall time: 60494.0 date: Sun Mar 13 06:03:23 2022
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 : -0.1676383975E+03
== Timing ==
cputime in seconds
prologue : 0.938863E+01
main loop : 0.427011E+03
epilogue : 0.151636E+01
total : 0.437916E+03
cputime/step: 0.133441E+02 ( 32 evalulations, 14 linesearches)
== HFX Counters ==
HFX Evalulations = 32
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sun Mar 13 06:10:42 2022 <<<
atom: 4 xyz: 2(-) wall time: 60932.7 date: Sun Mar 13 06:10:42 2022
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 : -0.1676383967E+03
== Timing ==
cputime in seconds
prologue : 0.939818E+01
main loop : 0.429237E+03
epilogue : 0.155808E+01
total : 0.440194E+03
cputime/step: 0.134137E+02 ( 32 evalulations, 14 linesearches)
== HFX Counters ==
HFX Evalulations = 32
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sun Mar 13 06:18:03 2022 <<<
atom: 4 xyz: 3(+) wall time: 61373.7 date: Sun Mar 13 06:18:03 2022
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 : -0.1676383986E+03
== Timing ==
cputime in seconds
prologue : 0.935255E+01
main loop : 0.455297E+03
epilogue : 0.152850E+01
total : 0.466178E+03
cputime/step: 0.133911E+02 ( 34 evalulations, 15 linesearches)
== HFX Counters ==
HFX Evalulations = 34
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sun Mar 13 06:25:50 2022 <<<
atom: 4 xyz: 3(-) wall time: 61840.7 date: Sun Mar 13 06:25:50 2022
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 : -0.1676383986E+03
== Timing ==
cputime in seconds
prologue : 0.948599E+01
main loop : 0.482012E+03
epilogue : 0.154573E+01
total : 0.493044E+03
cputime/step: 0.133892E+02 ( 36 evalulations, 16 linesearches)
== HFX Counters ==
HFX Evalulations = 36
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sun Mar 13 06:34:04 2022 <<<
atom: 5 xyz: 1(+) wall time: 62334.4 date: Sun Mar 13 06:34:04 2022
Fixed ion positions: 6 7 8 9 10 11 12 13 14 15
Fixed ion positions: 16 17 18 19 20
Total PSPW energy : -0.1676383690E+03
== Timing ==
cputime in seconds
prologue : 0.938285E+01
main loop : 0.696451E+03
epilogue : 0.152279E+01
total : 0.707357E+03
cputime/step: 0.133933E+02 ( 52 evalulations, 23 linesearches)
== HFX Counters ==
HFX Evalulations = 52
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sun Mar 13 06:45:52 2022 <<<
atom: 5 xyz: 1(-) wall time: 63042.6 date: Sun Mar 13 06:45:52 2022
Fixed ion positions: 6 7 8 9 10 11 12 13 14 15
Fixed ion positions: 16 17 18 19 20
Total PSPW energy : -0.1676383687E+03
== Timing ==
cputime in seconds
prologue : 0.944395E+01
main loop : 0.695486E+03
epilogue : 0.153326E+01
total : 0.706463E+03
cputime/step: 0.133747E+02 ( 52 evalulations, 23 linesearches)
== HFX Counters ==
HFX Evalulations = 52
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sun Mar 13 06:57:39 2022 <<<
atom: 5 xyz: 2(+) wall time: 63749.9 date: Sun Mar 13 06:57:39 2022
Fixed ion positions: 6 7 8 9 10 11 12 13 14 15
Fixed ion positions: 16 17 18 19 20
Total PSPW energy : -0.1676383680E+03
== Timing ==
cputime in seconds
prologue : 0.939345E+01
main loop : 0.750919E+03
epilogue : 0.153204E+01
total : 0.761844E+03
cputime/step: 0.134093E+02 ( 56 evalulations, 25 linesearches)
== HFX Counters ==
HFX Evalulations = 56
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sun Mar 13 07:10:22 2022 <<<
atom: 5 xyz: 2(-) wall time: 64512.5 date: Sun Mar 13 07:10:22 2022
Fixed ion positions: 6 7 8 9 10 11 12 13 14 15
Fixed ion positions: 16 17 18 19 20
Total PSPW energy : -0.1676383672E+03
== Timing ==
cputime in seconds
prologue : 0.937600E+01
main loop : 0.750784E+03
epilogue : 0.155382E+01
total : 0.761714E+03
cputime/step: 0.134069E+02 ( 56 evalulations, 25 linesearches)
== HFX Counters ==
HFX Evalulations = 56
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sun Mar 13 07:23:04 2022 <<<
atom: 5 xyz: 3(+) wall time: 65275.1 date: Sun Mar 13 07:23:04 2022
Fixed ion positions: 6 7 8 9 10 11 12 13 14 15
Fixed ion positions: 16 17 18 19 20
Total PSPW energy : -0.1676383924E+03
== Timing ==
cputime in seconds
prologue : 0.936718E+01
main loop : 0.671712E+03
epilogue : 0.154534E+01
total : 0.682625E+03
cputime/step: 0.134342E+02 ( 50 evalulations, 22 linesearches)
== HFX Counters ==
HFX Evalulations = 50
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sun Mar 13 07:34:28 2022 <<<
atom: 5 xyz: 3(-) wall time: 65958.6 date: Sun Mar 13 07:34:28 2022
Fixed ion positions: 6 7 8 9 10 11 12 13 14 15
Fixed ion positions: 16 17 18 19 20
Total PSPW energy : -0.1676383926E+03
== Timing ==
cputime in seconds
prologue : 0.934163E+01
main loop : 0.697941E+03
epilogue : 0.148682E+01
total : 0.708769E+03
cputime/step: 0.134219E+02 ( 52 evalulations, 23 linesearches)
== HFX Counters ==
HFX Evalulations = 52
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sun Mar 13 07:46:17 2022 <<<
atom: 6 xyz: 1(+) wall time: 66668.3 date: Sun Mar 13 07:46:17 2022
Fixed ion positions: 7 8 9 10 11 12 13 14 15 16
Fixed ion positions: 17 18 19 20
Total PSPW energy : -0.1676383622E+03
== Timing ==
cputime in seconds
prologue : 0.936003E+01
main loop : 0.734081E+03
epilogue : 0.156856E+01
total : 0.745010E+03
cputime/step: 0.133469E+02 ( 55 evalulations, 24 linesearches)
== HFX Counters ==
HFX Evalulations = 55
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sun Mar 13 07:58:43 2022 <<<
atom: 6 xyz: 1(-) wall time: 67414.0 date: Sun Mar 13 07:58:43 2022
Fixed ion positions: 7 8 9 10 11 12 13 14 15 16
Fixed ion positions: 17 18 19 20
Total PSPW energy : -0.1676383631E+03
== Timing ==
cputime in seconds
prologue : 0.937852E+01
main loop : 0.732146E+03
epilogue : 0.154424E+01
total : 0.743068E+03
cputime/step: 0.133117E+02 ( 55 evalulations, 24 linesearches)
== HFX Counters ==
HFX Evalulations = 55
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sun Mar 13 08:11:07 2022 <<<
atom: 6 xyz: 2(+) wall time: 68158.0 date: Sun Mar 13 08:11:07 2022
Fixed ion positions: 7 8 9 10 11 12 13 14 15 16
Fixed ion positions: 17 18 19 20
Total PSPW energy : -0.1676383633E+03
== Timing ==
cputime in seconds
prologue : 0.935547E+01
main loop : 0.816367E+03
epilogue : 0.153728E+01
total : 0.827260E+03
cputime/step: 0.133831E+02 ( 61 evalulations, 27 linesearches)
== HFX Counters ==
HFX Evalulations = 61
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sun Mar 13 08:24:55 2022 <<<
atom: 6 xyz: 2(-) wall time: 68986.1 date: Sun Mar 13 08:24:55 2022
Fixed ion positions: 7 8 9 10 11 12 13 14 15 16
Fixed ion positions: 17 18 19 20
Total PSPW energy : -0.1676383645E+03
== Timing ==
cputime in seconds
prologue : 0.939158E+01
main loop : 0.817332E+03
epilogue : 0.149832E+01
total : 0.828221E+03
cputime/step: 0.133989E+02 ( 61 evalulations, 27 linesearches)
== HFX Counters ==
HFX Evalulations = 61
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sun Mar 13 08:38:44 2022 <<<
atom: 6 xyz: 3(+) wall time: 69815.2 date: Sun Mar 13 08:38:44 2022
Fixed ion positions: 7 8 9 10 11 12 13 14 15 16
Fixed ion positions: 17 18 19 20
Total PSPW energy : -0.1676383837E+03
== Timing ==
cputime in seconds
prologue : 0.932657E+01
main loop : 0.710211E+03
epilogue : 0.151780E+01
total : 0.721056E+03
cputime/step: 0.134002E+02 ( 53 evalulations, 23 linesearches)
== HFX Counters ==
HFX Evalulations = 53
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sun Mar 13 08:50:46 2022 <<<
atom: 6 xyz: 3(-) wall time: 70537.0 date: Sun Mar 13 08:50:46 2022
Fixed ion positions: 7 8 9 10 11 12 13 14 15 16
Fixed ion positions: 17 18 19 20
Total PSPW energy : -0.1676383825E+03
== Timing ==
cputime in seconds
prologue : 0.932693E+01
main loop : 0.710918E+03
epilogue : 0.153035E+01
total : 0.721776E+03
cputime/step: 0.134136E+02 ( 53 evalulations, 23 linesearches)
== HFX Counters ==
HFX Evalulations = 53
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sun Mar 13 09:02:49 2022 <<<
atom: 7 xyz: 1(+) wall time: 71259.4 date: Sun Mar 13 09:02:49 2022
Fixed ion positions: 8 9 10 11 12 13 14 15 16 17
Fixed ion positions: 18 19 20
Total PSPW energy : -0.1676383887E+03
== Timing ==
cputime in seconds
prologue : 0.932517E+01
main loop : 0.684128E+03
epilogue : 0.157156E+01
total : 0.695025E+03
cputime/step: 0.134143E+02 ( 51 evalulations, 22 linesearches)
== HFX Counters ==
HFX Evalulations = 51
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sun Mar 13 09:14:24 2022 <<<
atom: 7 xyz: 1(-) wall time: 71955.2 date: Sun Mar 13 09:14:24 2022
Fixed ion positions: 8 9 10 11 12 13 14 15 16 17
Fixed ion positions: 18 19 20
Total PSPW energy : -0.1676383894E+03
== Timing ==
cputime in seconds
prologue : 0.933214E+01
main loop : 0.710132E+03
epilogue : 0.155115E+01
total : 0.721016E+03
cputime/step: 0.133987E+02 ( 53 evalulations, 23 linesearches)
== HFX Counters ==
HFX Evalulations = 53
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sun Mar 13 09:26:26 2022 <<<
atom: 7 xyz: 2(+) wall time: 72676.9 date: Sun Mar 13 09:26:26 2022
Fixed ion positions: 8 9 10 11 12 13 14 15 16 17
Fixed ion positions: 18 19 20
Total PSPW energy : -0.1676383763E+03
== Timing ==
cputime in seconds
prologue : 0.933323E+01
main loop : 0.737018E+03
epilogue : 0.152275E+01
total : 0.747874E+03
cputime/step: 0.134003E+02 ( 55 evalulations, 24 linesearches)
== HFX Counters ==
HFX Evalulations = 55
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sun Mar 13 09:38:55 2022 <<<
atom: 7 xyz: 2(-) wall time: 73425.5 date: Sun Mar 13 09:38:55 2022
Fixed ion positions: 8 9 10 11 12 13 14 15 16 17
Fixed ion positions: 18 19 20
Total PSPW energy : -0.1676383741E+03
== Timing ==
cputime in seconds
prologue : 0.931908E+01
main loop : 0.710250E+03
epilogue : 0.154235E+01
total : 0.721111E+03
cputime/step: 0.134009E+02 ( 53 evalulations, 23 linesearches)
== HFX Counters ==
HFX Evalulations = 53
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sun Mar 13 09:50:57 2022 <<<
atom: 7 xyz: 3(+) wall time: 74147.4 date: Sun Mar 13 09:50:57 2022
Fixed ion positions: 8 9 10 11 12 13 14 15 16 17
Fixed ion positions: 18 19 20
Total PSPW energy : -0.1676383944E+03
== Timing ==
cputime in seconds
prologue : 0.934365E+01
main loop : 0.735426E+03
epilogue : 0.154286E+01
total : 0.746313E+03
cputime/step: 0.133714E+02 ( 55 evalulations, 24 linesearches)
== HFX Counters ==
HFX Evalulations = 55
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sun Mar 13 10:03:24 2022 <<<
atom: 7 xyz: 3(-) wall time: 74894.4 date: Sun Mar 13 10:03:24 2022
Fixed ion positions: 8 9 10 11 12 13 14 15 16 17
Fixed ion positions: 18 19 20
Total PSPW energy : -0.1676383935E+03
== Timing ==
cputime in seconds
prologue : 0.935077E+01
main loop : 0.736012E+03
epilogue : 0.153237E+01
total : 0.746895E+03
cputime/step: 0.133820E+02 ( 55 evalulations, 24 linesearches)
== HFX Counters ==
HFX Evalulations = 55
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sun Mar 13 10:15:51 2022 <<<
atom: 8 xyz: 1(+) wall time: 75642.1 date: Sun Mar 13 10:15:51 2022
Fixed ion positions: 9 10 11 12 13 14 15 16 17 18
Fixed ion positions: 19 20
Total PSPW energy : -0.1676383727E+03
== Timing ==
cputime in seconds
prologue : 0.932873E+01
main loop : 0.736835E+03
epilogue : 0.154361E+01
total : 0.747707E+03
cputime/step: 0.133970E+02 ( 55 evalulations, 24 linesearches)
== HFX Counters ==
HFX Evalulations = 55
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sun Mar 13 10:28:20 2022 <<<
atom: 8 xyz: 1(-) wall time: 76390.5 date: Sun Mar 13 10:28:20 2022
Fixed ion positions: 9 10 11 12 13 14 15 16 17 18
Fixed ion positions: 19 20
Total PSPW energy : -0.1676383713E+03
== Timing ==
cputime in seconds
prologue : 0.938256E+01
main loop : 0.735127E+03
epilogue : 0.155109E+01
total : 0.746060E+03
cputime/step: 0.133659E+02 ( 55 evalulations, 24 linesearches)
== HFX Counters ==
HFX Evalulations = 55
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sun Mar 13 10:40:46 2022 <<<
atom: 8 xyz: 2(+) wall time: 77137.3 date: Sun Mar 13 10:40:47 2022
Fixed ion positions: 9 10 11 12 13 14 15 16 17 18
Fixed ion positions: 19 20
Total PSPW energy : -0.1676383923E+03
== Timing ==
cputime in seconds
prologue : 0.937813E+01
main loop : 0.683246E+03
epilogue : 0.153174E+01
total : 0.694156E+03
cputime/step: 0.133970E+02 ( 51 evalulations, 22 linesearches)
== HFX Counters ==
HFX Evalulations = 51
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sun Mar 13 10:52:21 2022 <<<
atom: 8 xyz: 2(-) wall time: 77832.2 date: Sun Mar 13 10:52:21 2022
Fixed ion positions: 9 10 11 12 13 14 15 16 17 18
Fixed ion positions: 19 20
Total PSPW energy : -0.1676383922E+03
== Timing ==
cputime in seconds
prologue : 0.933572E+01
main loop : 0.682756E+03
epilogue : 0.152410E+01
total : 0.693615E+03
cputime/step: 0.133874E+02 ( 51 evalulations, 22 linesearches)
== HFX Counters ==
HFX Evalulations = 51
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sun Mar 13 11:03:56 2022 <<<
!! Terminating execution since time remaining = 969s
!! is less than the required time = 1665s
remaining time not enough for next step
------------------------------------------------------------------------
task_gradient: error task_hessian_doit 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
141: task pspw freq numerical
------------------------------------------------------------------------
------------------------------------------------------------------------
This error has not yet been assigned to a category
------------------------------------------------------------------------
For more information see the NWChem manual at https://nwchemgit.github.io
For further details see manual section:
No section for this category
task_gradient: error task_hessian_doit 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
This error has not yet been assigned to a category
------------------------------------------------------------------------
For more information see the NWChem manual at https://nwchemgit.github.io
For further details see manual section:
No section for this category
task_gradient: error task_hessian_doit 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
This error has not yet been assigned to a category
------------------------------------------------------------------------
For more information see the NWChem manual at https://nwchemgit.github.io
For further details see manual section:
No section for this category
Last System Error Message from Task 35:: No such file or directory
Last System Error Message from Task 9:: No such file or directory
Last System Error Message from Task 10:: Cannot allocate memory
Last System Error Message from Task 13:: Cannot allocate memory
Last System Error Message from Task 17:: No such file or directory
Last System Error Message from Task 18:: No such file or directory
Last System Error Message from Task 23:: Numerical result out of range
Last System Error Message from Task 24:: Numerical result out of range
Last System Error Message from Task 26:: No such file or directory
Last System Error Message from Task 29:: No such file or directory
Last System Error Message from Task 30:: No such file or directory
Last System Error Message from Task 32:: No such file or directory
Last System Error Message from Task 34:: No such file or directory
Last System Error Message from Task 1:: Cannot allocate memory
Last System Error Message from Task 2:: Cannot allocate memory
Last System Error Message from Task 3:: No such file or directory
task_gradient: error task_hessian_doit 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
This error has not yet been assigned to a category
------------------------------------------------------------------------
For more information see the NWChem manual at https://nwchemgit.github.io
For further details see manual section:
No section for this category
task_gradient: error task_hessian_doit 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
This error has not yet been assigned to a category
------------------------------------------------------------------------
For more information see the NWChem manual at https://nwchemgit.github.io
For further details see manual section:
No section for this category
Last System Error Message from Task 4:: No such file or directory
Last System Error Message from Task 5:: Cannot allocate memory
Last System Error Message from Task 6:: Cannot allocate memory
Last System Error Message from Task 7:: No such file or directory
Last System Error Message from Task 8:: No such file or directory
Last System Error Message from Task 11:: Cannot allocate memory
Last System Error Message from Task 12:: Cannot allocate memory
Last System Error Message from Task 14:: No such file or directory
Last System Error Message from Task 15:: Cannot allocate memory
Last System Error Message from Task 16:: Cannot allocate memory
Last System Error Message from Task 19:: No such file or directory
Last System Error Message from Task 20:: No such file or directory
Last System Error Message from Task 21:: No such file or directory
Last System Error Message from Task 22:: No such file or directory
Last System Error Message from Task 25:: No such file or directory
Last System Error Message from Task 27:: No such file or directory
task_gradient: error task_hessian_doit 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
This error has not yet been assigned to a category
------------------------------------------------------------------------
For more information see the NWChem manual at https://nwchemgit.github.io
For further details see manual section:
No section for this category
task_gradient: error task_hessian_doit 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
This error has not yet been assigned to a category
------------------------------------------------------------------------
For more information see the NWChem manual at https://nwchemgit.github.io
For further details see manual section:
No section for this category
Last System Error Message from Task 28:: No such file or directory
Last System Error Message from Task 31:: No such file or directory
Last System Error Message from Task 33:: No such file or directory
task_gradient: error task_hessian_doit 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
This error has not yet been assigned to a category
------------------------------------------------------------------------
For more information see the NWChem manual at https://nwchemgit.github.io
For further details see manual section:
No section for this category
task_gradient: error task_hessian_doit 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
This error has not yet been assigned to a category
------------------------------------------------------------------------
For more information see the NWChem manual at https://nwchemgit.github.io
For further details see manual section:
No section for this category
task_gradient: error task_hessian_doit 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
This error has not yet been assigned to a category
------------------------------------------------------------------------
For more information see the NWChem manual at https://nwchemgit.github.io
For further details see manual section:
No section for this category
0:0:task_gradient: error task_hessian_doit:: -1
(rank:0 hostname:t94.emsl.pnl.gov pid:259501):ARMCI DASSERT fail. ../../ga-5.8.1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
task_gradient: error task_hessian_doit 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
This error has not yet been assigned to a category
------------------------------------------------------------------------
For more information see the NWChem manual at https://nwchemgit.github.io
For further details see manual section:
No section for this category
31:31:task_gradient: error task_hessian_doit:: -1
(rank:31 hostname:t94.emsl.pnl.gov pid:259533):ARMCI DASSERT fail. ../../ga-5.8.1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
task_gradient: error task_hessian_doit 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
This error has not yet been assigned to a category
------------------------------------------------------------------------
For more information see the NWChem manual at https://nwchemgit.github.io
For further details see manual section:
No section for this category
13:13:task_gradient: error task_hessian_doit:: -1
(rank:13 hostname:t94.emsl.pnl.gov pid:259514):ARMCI DASSERT fail. ../../ga-5.8.1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
task_gradient: error task_hessian_doit 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
This error has not yet been assigned to a category
------------------------------------------------------------------------
For more information see the NWChem manual at https://nwchemgit.github.io
For further details see manual section:
No section for this category
14:14:task_gradient: error task_hessian_doit:: -1
(rank:14 hostname:t94.emsl.pnl.gov pid:259511):ARMCI DASSERT fail. ../../ga-5.8.1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
task_gradient: error task_hessian_doit 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
This error has not yet been assigned to a category
------------------------------------------------------------------------
For more information see the NWChem manual at https://nwchemgit.github.io
For further details see manual section:
No section for this category
12:12:task_gradient: error task_hessian_doit:: -1
(rank:12 hostname:t94.emsl.pnl.gov pid:259516):ARMCI DASSERT fail. ../../ga-5.8.1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
task_gradient: error task_hessian_doit 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
This error has not yet been assigned to a category
------------------------------------------------------------------------
For more information see the NWChem manual at https://nwchemgit.github.io
For further details see manual section:
No section for this category
33:33:task_gradient: error task_hessian_doit:: -1
(rank:33 hostname:t94.emsl.pnl.gov pid:259534):ARMCI DASSERT fail. ../../ga-5.8.1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
task_gradient: error task_hessian_doit 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
This error has not yet been assigned to a category
------------------------------------------------------------------------
For more information see the NWChem manual at https://nwchemgit.github.io
For further details see manual section:
No section for this category
10:10:task_gradient: error task_hessian_doit:: -1
(rank:10 hostname:t94.emsl.pnl.gov pid:259508):ARMCI DASSERT fail. ../../ga-5.8.1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
task_gradient: error task_hessian_doit 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
This error has not yet been assigned to a category
------------------------------------------------------------------------
For more information see the NWChem manual at https://nwchemgit.github.io
For further details see manual section:
No section for this category
19:19:task_gradient: error task_hessian_doit:: -1
(rank:19 hostname:t94.emsl.pnl.gov pid:259521):ARMCI DASSERT fail. ../../ga-5.8.1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
task_gradient: error task_hessian_doit 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
This error has not yet been assigned to a category
------------------------------------------------------------------------
For more information see the NWChem manual at https://nwchemgit.github.io
For further details see manual section:
No section for this category
4:4:task_gradient: error task_hessian_doit:: -1
(rank:4 hostname:t94.emsl.pnl.gov pid:259506):ARMCI DASSERT fail. ../../ga-5.8.1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
task_gradient: error task_hessian_doit 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
This error has not yet been assigned to a category
------------------------------------------------------------------------
For more information see the NWChem manual at https://nwchemgit.github.io
For further details see manual section:
No section for this category
21:21:task_gradient: error task_hessian_doit:: -1
(rank:21 hostname:t94.emsl.pnl.gov pid:259522):ARMCI DASSERT fail. ../../ga-5.8.1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
task_gradient: error task_hessian_doit 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
This error has not yet been assigned to a category
------------------------------------------------------------------------
For more information see the NWChem manual at https://nwchemgit.github.io
For further details see manual section:
No section for this category
6:6:task_gradient: error task_hessian_doit:: -1
(rank:6 hostname:t94.emsl.pnl.gov pid:259504):ARMCI DASSERT fail. ../../ga-5.8.1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
task_gradient: error task_hessian_doit 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
This error has not yet been assigned to a category
------------------------------------------------------------------------
For more information see the NWChem manual at https://nwchemgit.github.io
For further details see manual section:
No section for this category
24:24:task_gradient: error task_hessian_doit:: -1
(rank:24 hostname:t94.emsl.pnl.gov pid:259527):ARMCI DASSERT fail. ../../ga-5.8.1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
task_gradient: error task_hessian_doit 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
This error has not yet been assigned to a category
------------------------------------------------------------------------
For more information see the NWChem manual at https://nwchemgit.github.io
For further details see manual section:
No section for this category
1:1:task_gradient: error task_hessian_doit:: -1
(rank:1 hostname:t94.emsl.pnl.gov pid:259503):ARMCI DASSERT fail. ../../ga-5.8.1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
task_gradient: error task_hessian_doit 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
This error has not yet been assigned to a category
------------------------------------------------------------------------
For more information see the NWChem manual at https://nwchemgit.github.io
For further details see manual section:
No section for this category
5:5:task_gradient: error task_hessian_doit:: -1
(rank:5 hostname:t94.emsl.pnl.gov pid:259505):ARMCI DASSERT fail. ../../ga-5.8.1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
30:30:task_gradient: error task_hessian_doit:: -1
(rank:30 hostname:t94.emsl.pnl.gov pid:259528):ARMCI DASSERT fail. ../../ga-5.8.1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
task_gradient: error task_hessian_doit 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
This error has not yet been assigned to a category
------------------------------------------------------------------------
For more information see the NWChem manual at https://nwchemgit.github.io
For further details see manual section:
No section for this category
35:35:task_gradient: error task_hessian_doit:: -1
(rank:35 hostname:t94.emsl.pnl.gov pid:259536):ARMCI DASSERT fail. ../../ga-5.8.1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
task_gradient: error task_hessian_doit 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
This error has not yet been assigned to a category
------------------------------------------------------------------------
For more information see the NWChem manual at https://nwchemgit.github.io
For further details see manual section:
No section for this category
29:29:task_gradient: error task_hessian_doit:: -1
(rank:29 hostname:t94.emsl.pnl.gov pid:259530):ARMCI DASSERT fail. ../../ga-5.8.1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
task_gradient: error task_hessian_doit 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
This error has not yet been assigned to a category
------------------------------------------------------------------------
For more information see the NWChem manual at https://nwchemgit.github.io
For further details see manual section:
No section for this category
15:15:task_gradient: error task_hessian_doit:: -1
(rank:15 hostname:t94.emsl.pnl.gov pid:259517):ARMCI DASSERT fail. ../../ga-5.8.1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
3:3:task_gradient: error task_hessian_doit:: -1
(rank:3 hostname:t94.emsl.pnl.gov pid:259507):ARMCI DASSERT fail. ../../ga-5.8.1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
task_gradient: error task_hessian_doit 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
This error has not yet been assigned to a category
------------------------------------------------------------------------
For more information see the NWChem manual at https://nwchemgit.github.io
For further details see manual section:
No section for this category
26:26:task_gradient: error task_hessian_doit:: -1
(rank:26 hostname:t94.emsl.pnl.gov pid:259524):ARMCI DASSERT fail. ../../ga-5.8.1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
25:25:task_gradient: error task_hessian_doit:: -1
(rank:25 hostname:t94.emsl.pnl.gov pid:259526):ARMCI DASSERT fail. ../../ga-5.8.1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
task_gradient: error task_hessian_doit 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
This error has not yet been assigned to a category
------------------------------------------------------------------------
For more information see the NWChem manual at https://nwchemgit.github.io
For further details see manual section:
No section for this category
2:2:task_gradient: error task_hessian_doit:: -1
(rank:2 hostname:t94.emsl.pnl.gov pid:259502):ARMCI DASSERT fail. ../../ga-5.8.1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
task_gradient: error task_hessian_doit 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
This error has not yet been assigned to a category
------------------------------------------------------------------------
For more information see the NWChem manual at https://nwchemgit.github.io
For further details see manual section:
No section for this category
7:7:task_gradient: error task_hessian_doit:: -1
(rank:7 hostname:t94.emsl.pnl.gov pid:259512):ARMCI DASSERT fail. ../../ga-5.8.1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
32:32:task_gradient: error task_hessian_doit:: -1
(rank:32 hostname:t94.emsl.pnl.gov pid:259535):ARMCI DASSERT fail. ../../ga-5.8.1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
task_gradient: error task_hessian_doit 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
This error has not yet been assigned to a category
------------------------------------------------------------------------
For more information see the NWChem manual at https://nwchemgit.github.io
For further details see manual section:
No section for this category
8:8:task_gradient: error task_hessian_doit:: -1
(rank:8 hostname:t94.emsl.pnl.gov pid:259510):ARMCI DASSERT fail. ../../ga-5.8.1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
9:9:task_gradient: error task_hessian_doit:: -1
(rank:9 hostname:t94.emsl.pnl.gov pid:259509):ARMCI DASSERT fail. ../../ga-5.8.1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
17:17:task_gradient: error task_hessian_doit:: -1
(rank:17 hostname:t94.emsl.pnl.gov pid:259518):ARMCI DASSERT fail. ../../ga-5.8.1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
task_gradient: error task_hessian_doit 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
This error has not yet been assigned to a category
------------------------------------------------------------------------
For more information see the NWChem manual at https://nwchemgit.github.io
For further details see manual section:
No section for this category
16:16:task_gradient: error task_hessian_doit:: -1
(rank:16 hostname:t94.emsl.pnl.gov pid:259520):ARMCI DASSERT fail. ../../ga-5.8.1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
task_gradient: error task_hessian_doit 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
This error has not yet been assigned to a category
------------------------------------------------------------------------
For more information see the NWChem manual at https://nwchemgit.github.io
For further details see manual section:
No section for this category
task_gradient: error task_hessian_doit 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
This error has not yet been assigned to a category
------------------------------------------------------------------------
For more information see the NWChem manual at https://nwchemgit.github.io
For further details see manual section:
No section for this category
28:28:task_gradient: error task_hessian_doit:: -1
(rank:28 hostname:t94.emsl.pnl.gov pid:259531):ARMCI DASSERT fail. ../../ga-5.8.1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
18:18:task_gradient: error task_hessian_doit:: -1
(rank:18 hostname:t94.emsl.pnl.gov pid:259515):ARMCI DASSERT fail. ../../ga-5.8.1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
task_gradient: error task_hessian_doit 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
This error has not yet been assigned to a category
------------------------------------------------------------------------
For more information see the NWChem manual at https://nwchemgit.github.io
For further details see manual section:
No section for this category
11:11:task_gradient: error task_hessian_doit:: -1
(rank:11 hostname:t94.emsl.pnl.gov pid:259513):ARMCI DASSERT fail. ../../ga-5.8.1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
task_gradient: error task_hessian_doit 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
This error has not yet been assigned to a category
------------------------------------------------------------------------
For more information see the NWChem manual at https://nwchemgit.github.io
For further details see manual section:
No section for this category
27:27:task_gradient: error task_hessian_doit:: -1
(rank:27 hostname:t94.emsl.pnl.gov pid:259529):ARMCI DASSERT fail. ../../ga-5.8.1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
34:34:task_gradient: error task_hessian_doit:: -1
(rank:34 hostname:t94.emsl.pnl.gov pid:259532):ARMCI DASSERT fail. ../../ga-5.8.1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
23:23:task_gradient: error task_hessian_doit:: -1
(rank:23 hostname:t94.emsl.pnl.gov pid:259525):ARMCI DASSERT fail. ../../ga-5.8.1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
task_gradient: error task_hessian_doit 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
This error has not yet been assigned to a category
------------------------------------------------------------------------
For more information see the NWChem manual at https://nwchemgit.github.io
For further details see manual section:
No section for this category
22:22:task_gradient: error task_hessian_doit:: -1
(rank:22 hostname:t94.emsl.pnl.gov pid:259519):ARMCI DASSERT fail. ../../ga-5.8.1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
20:20:task_gradient: error task_hessian_doit:: -1
(rank:20 hostname:t94.emsl.pnl.gov pid:259523):ARMCI DASSERT fail. ../../ga-5.8.1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
task_gradient: error task_hessian_doit 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
This error has not yet been assigned to a category
------------------------------------------------------------------------
For more information see the NWChem manual at https://nwchemgit.github.io
For further details see manual section:
No section for this category
68:68:task_gradient: error task_hessian_doit:: -1
(rank:68 hostname:t97.emsl.pnl.gov pid:251766):ARMCI DASSERT fail. ../../ga-5.8.1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
task_gradient: error task_hessian_doit 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
This error has not yet been assigned to a category
------------------------------------------------------------------------
For more information see the NWChem manual at https://nwchemgit.github.io
For further details see manual section:
No section for this category
67:67:task_gradient: error task_hessian_doit:: -1
(rank:67 hostname:t97.emsl.pnl.gov pid:251768):ARMCI DASSERT fail. ../../ga-5.8.1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
task_gradient: error task_hessian_doit 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
This error has not yet been assigned to a category
------------------------------------------------------------------------
For more information see the NWChem manual at https://nwchemgit.github.io
For further details see manual section:
No section for this category
71:71:task_gradient: error task_hessian_doit:: -1
(rank:71 hostname:t97.emsl.pnl.gov pid:251770):ARMCI DASSERT fail. ../../ga-5.8.1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
task_gradient: error task_hessian_doit 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
This error has not yet been assigned to a category
------------------------------------------------------------------------
For more information see the NWChem manual at https://nwchemgit.github.io
For further details see manual section:
No section for this category
45:45:task_gradient: error task_hessian_doit:: -1
(rank:45 hostname:t97.emsl.pnl.gov pid:251751):ARMCI DASSERT fail. ../../ga-5.8.1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
task_gradient: error task_hessian_doit 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
This error has not yet been assigned to a category
------------------------------------------------------------------------
For more information see the NWChem manual at https://nwchemgit.github.io
For further details see manual section:
No section for this category
39:39:task_gradient: error task_hessian_doit:: -1
(rank:39 hostname:t97.emsl.pnl.gov pid:251740):ARMCI DASSERT fail. ../../ga-5.8.1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
task_gradient: error task_hessian_doit 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
This error has not yet been assigned to a category
------------------------------------------------------------------------
For more information see the NWChem manual at https://nwchemgit.github.io
For further details see manual section:
No section for this category
48:48:task_gradient: error task_hessian_doit:: -1
task_gradient: error task_hessian_doit 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
This error has not yet been assigned to a category
------------------------------------------------------------------------
For more information see the NWChem manual at https://nwchemgit.github.io
For further details see manual section:
No section for this category
task_gradient: error task_hessian_doit 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
This error has not yet been assigned to a category
------------------------------------------------------------------------
For more information see the NWChem manual at https://nwchemgit.github.io
For further details see manual section:
No section for this category
37:37:task_gradient: error task_hessian_doit:: -1
(rank:37 hostname:t97.emsl.pnl.gov pid:251739):ARMCI DASSERT fail. ../../ga-5.8.1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
task_gradient: error task_hessian_doit 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
This error has not yet been assigned to a category
------------------------------------------------------------------------
For more information see the NWChem manual at https://nwchemgit.github.io
For further details see manual section:
No section for this category
52:52:task_gradient: error task_hessian_doit:: -1
(rank:52 hostname:t97.emsl.pnl.gov pid:251750):ARMCI DASSERT fail. ../../ga-5.8.1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
task_gradient: error task_hessian_doit 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
This error has not yet been assigned to a category
------------------------------------------------------------------------
For more information see the NWChem manual at https://nwchemgit.github.io
For further details see manual section:
No section for this category
41:41:task_gradient: error task_hessian_doit:: -1
(rank:41 hostname:t97.emsl.pnl.gov pid:251747):ARMCI DASSERT fail. ../../ga-5.8.1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
task_gradient: error task_hessian_doit 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
This error has not yet been assigned to a category
------------------------------------------------------------------------
For more information see the NWChem manual at https://nwchemgit.github.io
For further details see manual section:
No section for this category
42:42:task_gradient: error task_hessian_doit:: -1
(rank:42 hostname:t97.emsl.pnl.gov pid:251741):ARMCI DASSERT fail. ../../ga-5.8.1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
task_gradient: error task_hessian_doit 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
This error has not yet been assigned to a category
------------------------------------------------------------------------
For more information see the NWChem manual at https://nwchemgit.github.io
For further details see manual section:
No section for this category
60:60:task_gradient: error task_hessian_doit:: -1
(rank:60 hostname:t97.emsl.pnl.gov pid:251758):ARMCI DASSERT fail. ../../ga-5.8.1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
task_gradient: error task_hessian_doit 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
This error has not yet been assigned to a category
------------------------------------------------------------------------
For more information see the NWChem manual at https://nwchemgit.github.io
For further details see manual section:
No section for this category
57:57:task_gradient: error task_hessian_doit:: -1
(rank:57 hostname:t97.emsl.pnl.gov pid:251763):ARMCI DASSERT fail. ../../ga-5.8.1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
task_gradient: error task_hessian_doit 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
This error has not yet been assigned to a category
------------------------------------------------------------------------
For more information see the NWChem manual at https://nwchemgit.github.io
For further details see manual section:
No section for this category
47:47:task_gradient: error task_hessian_doit:: -1
(rank:47 hostname:t97.emsl.pnl.gov pid:251748):ARMCI DASSERT fail. ../../ga-5.8.1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
task_gradient: error task_hessian_doit 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
This error has not yet been assigned to a category
------------------------------------------------------------------------
For more information see the NWChem manual at https://nwchemgit.github.io
For further details see manual section:
No section for this category
43:43:task_gradient: error task_hessian_doit:: -1
(rank:43 hostname:t97.emsl.pnl.gov pid:251744):ARMCI DASSERT fail. ../../ga-5.8.1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
task_gradient: error task_hessian_doit 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
This error has not yet been assigned to a category
------------------------------------------------------------------------
For more information see the NWChem manual at https://nwchemgit.github.io
For further details see manual section:
No section for this category
61:61:task_gradient: error task_hessian_doit:: -1
(rank:61 hostname:t97.emsl.pnl.gov pid:251767):ARMCI DASSERT fail. ../../ga-5.8.1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
task_gradient: error task_hessian_doit 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
This error has not yet been assigned to a category
------------------------------------------------------------------------
For more information see the NWChem manual at https://nwchemgit.github.io
For further details see manual section:
No section for this category
50:50:task_gradient: error task_hessian_doit:: -1
(rank:50 hostname:t97.emsl.pnl.gov pid:251745):ARMCI DASSERT fail. ../../ga-5.8.1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
task_gradient: error task_hessian_doit 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
This error has not yet been assigned to a category
------------------------------------------------------------------------
For more information see the NWChem manual at https://nwchemgit.github.io
For further details see manual section:
No section for this category
51:51:task_gradient: error task_hessian_doit:: -1
(rank:51 hostname:t97.emsl.pnl.gov pid:251752):ARMCI DASSERT fail. ../../ga-5.8.1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
task_gradient: error task_hessian_doit 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
This error has not yet been assigned to a category
------------------------------------------------------------------------
For more information see the NWChem manual at https://nwchemgit.github.io
For further details see manual section:
No section for this category
63:63:task_gradient: error task_hessian_doit:: -1
(rank:63 hostname:t97.emsl.pnl.gov pid:251764):ARMCI DASSERT fail. ../../ga-5.8.1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
task_gradient: error task_hessian_doit 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
This error has not yet been assigned to a category
------------------------------------------------------------------------
For more information see the NWChem manual at https://nwchemgit.github.io
For further details see manual section:
No section for this category
53:53:task_gradient: error task_hessian_doit:: -1
(rank:53 hostname:t97.emsl.pnl.gov pid:251759):ARMCI DASSERT fail. ../../ga-5.8.1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
task_gradient: error task_hessian_doit 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
This error has not yet been assigned to a category
------------------------------------------------------------------------
For more information see the NWChem manual at https://nwchemgit.github.io
For further details see manual section:
No section for this category
44:44:task_gradient: error task_hessian_doit:: -1
(rank:44 hostname:t97.emsl.pnl.gov pid:251742):ARMCI DASSERT fail. ../../ga-5.8.1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
task_gradient: error task_hessian_doit 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
This error has not yet been assigned to a category
------------------------------------------------------------------------
For more information see the NWChem manual at https://nwchemgit.github.io
For further details see manual section:
No section for this category
49:49:task_gradient: error task_hessian_doit:: -1
(rank:49 hostname:t97.emsl.pnl.gov pid:251755):ARMCI DASSERT fail. ../../ga-5.8.1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
task_gradient: error task_hessian_doit 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
This error has not yet been assigned to a category
------------------------------------------------------------------------
For more information see the NWChem manual at https://nwchemgit.github.io
For further details see manual section:
No section for this category
66:66:task_gradient: error task_hessian_doit:: -1
(rank:66 hostname:t97.emsl.pnl.gov pid:251761):ARMCI DASSERT fail. ../../ga-5.8.1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
task_gradient: error task_hessian_doit 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
This error has not yet been assigned to a category
------------------------------------------------------------------------
For more information see the NWChem manual at https://nwchemgit.github.io
For further details see manual section:
No section for this category
56:56:task_gradient: error task_hessian_doit:: -1
(rank:56 hostname:t97.emsl.pnl.gov pid:251754):ARMCI DASSERT fail. ../../ga-5.8.1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
task_gradient: error task_hessian_doit 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
This error has not yet been assigned to a category
------------------------------------------------------------------------
For more information see the NWChem manual at https://nwchemgit.github.io
For further details see manual section:
No section for this category
40:40:task_gradient: error task_hessian_doit:: -1
(rank:40 hostname:t97.emsl.pnl.gov pid:251738):ARMCI DASSERT fail. ../../ga-5.8.1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
task_gradient: error task_hessian_doit 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
This error has not yet been assigned to a category
------------------------------------------------------------------------
For more information see the NWChem manual at https://nwchemgit.github.io
For further details see manual section:
No section for this category
task_gradient: error task_hessian_doit 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
This error has not yet been assigned to a category
------------------------------------------------------------------------
For more information see the NWChem manual at https://nwchemgit.github.io
For further details see manual section:
No section for this category
59:59:task_gradient: error task_hessian_doit:: -1
(rank:59 hostname:t97.emsl.pnl.gov pid:251760):ARMCI DASSERT fail. ../../ga-5.8.1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
task_gradient: error task_hessian_doit 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
This error has not yet been assigned to a category
------------------------------------------------------------------------
For more information see the NWChem manual at https://nwchemgit.github.io
For further details see manual section:
No section for this category
69:69:task_gradient: error task_hessian_doit:: -1
(rank:69 hostname:t97.emsl.pnl.gov pid:251772):ARMCI DASSERT fail. ../../ga-5.8.1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
task_gradient: error task_hessian_doit 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
This error has not yet been assigned to a category
------------------------------------------------------------------------
For more information see the NWChem manual at https://nwchemgit.github.io
For further details see manual section:
No section for this category
46:46:task_gradient: error task_hessian_doit:: -1
(rank:46 hostname:t97.emsl.pnl.gov pid:251743):ARMCI DASSERT fail. ../../ga-5.8.1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
task_gradient: error task_hessian_doit 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
This error has not yet been assigned to a category
------------------------------------------------------------------------
For more information see the NWChem manual at https://nwchemgit.github.io
For further details see manual section:
No section for this category
58:58:task_gradient: error task_hessian_doit:: -1
(rank:58 hostname:t97.emsl.pnl.gov pid:251753):ARMCI DASSERT fail. ../../ga-5.8.1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
task_gradient: error task_hessian_doit 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
This error has not yet been assigned to a category
------------------------------------------------------------------------
For more information see the NWChem manual at https://nwchemgit.github.io
For further details see manual section:
No section for this category
70:70:task_gradient: error task_hessian_doit:: -1
(rank:70 hostname:t97.emsl.pnl.gov pid:251765):ARMCI DASSERT fail. ../../ga-5.8.1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
task_gradient: error task_hessian_doit 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
This error has not yet been assigned to a category
------------------------------------------------------------------------
For more information see the NWChem manual at https://nwchemgit.github.io
For further details see manual section:
No section for this category
64:64:task_gradient: error task_hessian_doit:: -1
(rank:64 hostname:t97.emsl.pnl.gov pid:251762):ARMCI DASSERT fail. ../../ga-5.8.1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
task_gradient: error task_hessian_doit 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
This error has not yet been assigned to a category
------------------------------------------------------------------------
For more information see the NWChem manual at https://nwchemgit.github.io
For further details see manual section:
No section for this category
65:65:task_gradient: error task_hessian_doit:: -1
(rank:65 hostname:t97.emsl.pnl.gov pid:251769):ARMCI DASSERT fail. ../../ga-5.8.1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
task_gradient: error task_hessian_doit 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
This error has not yet been assigned to a category
------------------------------------------------------------------------
For more information see the NWChem manual at https://nwchemgit.github.io
For further details see manual section:
No section for this category
54:54:task_gradient: error task_hessian_doit:: -1
(rank:54 hostname:t97.emsl.pnl.gov pid:251749):ARMCI DASSERT fail. ../../ga-5.8.1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
task_gradient: error task_hessian_doit 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
This error has not yet been assigned to a category
------------------------------------------------------------------------
For more information see the NWChem manual at https://nwchemgit.github.io
For further details see manual section:
No section for this category
36:36:task_gradient: error task_hessian_doit:: -1
(rank:36 hostname:t97.emsl.pnl.gov pid:251734):ARMCI DASSERT fail. ../../ga-5.8.1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
task_gradient: error task_hessian_doit 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
This error has not yet been assigned to a category
------------------------------------------------------------------------
For more information see the NWChem manual at https://nwchemgit.github.io
For further details see manual section:
No section for this category
62:62:task_gradient: error task_hessian_doit:: -1
(rank:62 hostname:t97.emsl.pnl.gov pid:251757):ARMCI DASSERT fail. ../../ga-5.8.1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
Last System Error Message from Task 36:: Cannot allocate memory
Last System Error Message from Task 37:: Cannot allocate memory
Last System Error Message from Task 38:: Cannot allocate memory
Last System Error Message from Task 39:: Cannot allocate memory
Last System Error Message from Task 40:: Cannot allocate memory
Last System Error Message from Task 41:: Cannot allocate memory
Last System Error Message from Task 42:: Cannot allocate memory
(rank:48 hostname:t97.emsl.pnl.gov pid:251746):ARMCI DASSERT fail. ../../ga-5.8.1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
Last System Error Message from Task 43:: No such file or directory
38:38:task_gradient: error task_hessian_doit:: -1
(rank:38 hostname:t97.emsl.pnl.gov pid:251737):ARMCI DASSERT fail. ../../ga-5.8.1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
Last System Error Message from Task 44:: No such file or directory
Last System Error Message from Task 45:: Cannot allocate memory
Last System Error Message from Task 71:: Numerical result out of range
Last System Error Message from Task 46:: Cannot allocate memory
Last System Error Message from Task 47:: No such file or directory
Last System Error Message from Task 48:: Cannot allocate memory
Last System Error Message from Task 49:: No such file or directory
Last System Error Message from Task 50:: Cannot allocate memory
Last System Error Message from Task 51:: Cannot allocate memory
Last System Error Message from Task 52:: Cannot allocate memory
Last System Error Message from Task 53:: No such file or directory
Last System Error Message from Task 54:: No such file or directory
Last System Error Message from Task 56:: No such file or directory
Last System Error Message from Task 57:: No such file or directory
Last System Error Message from Task 58:: No such file or directory
Last System Error Message from Task 59:: No such file or directory
Last System Error Message from Task 60:: No such file or directory
Last System Error Message from Task 61:: No such file or directory
Last System Error Message from Task 62:: No such file or directory
Last System Error Message from Task 63:: No such file or directory
Last System Error Message from Task 64:: No such file or directory
Last System Error Message from Task 65:: No such file or directory
Last System Error Message from Task 66:: No such file or directory
Last System Error Message from Task 67:: No such file or directory
Last System Error Message from Task 68:: No such file or directory
Last System Error Message from Task 69:: No such file or directory
Last System Error Message from Task 70:: No such file or directory
55:55:task_gradient: error task_hessian_doit:: -1
(rank:55 hostname:t97.emsl.pnl.gov pid:251756):ARMCI DASSERT fail. ../../ga-5.8.1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
Last System Error Message from Task 55:: No such file or directory
--------------------------------------------------------------------------
MPI_ABORT was invoked on rank 33 in communicator MPI COMMUNICATOR 4 DUP FROM 0
with errorcode -1.
NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.
--------------------------------------------------------------------------
[t94.emsl.pnl.gov:259484] [[13727,0],0] ORTE_ERROR_LOG: Out of resource in file ../../../../orte/util/show_help.c at line 507
[t94.emsl.pnl.gov:259484] PMIX ERROR: UNREACHABLE in file ../../../../../../../../../opal/mca/pmix/pmix3x/pmix/src/server/pmix_server.c at line 2193
[t94.emsl.pnl.gov:259484] PMIX ERROR: UNREACHABLE in file ../../../../../../../../../opal/mca/pmix/pmix3x/pmix/src/server/pmix_server.c at line 2193
[t94.emsl.pnl.gov:259484] PMIX ERROR: UNREACHABLE in file ../../../../../../../../../opal/mca/pmix/pmix3x/pmix/src/server/pmix_server.c at line 2193
[t94.emsl.pnl.gov:259484] PMIX ERROR: UNREACHABLE in file ../../../../../../../../../opal/mca/pmix/pmix3x/pmix/src/server/pmix_server.c at line 2193
[t94.emsl.pnl.gov:259484] PMIX ERROR: UNREACHABLE in file ../../../../../../../../../opal/mca/pmix/pmix3x/pmix/src/server/pmix_server.c at line 2193
[t94.emsl.pnl.gov:259484] PMIX ERROR: UNREACHABLE in file ../../../../../../../../../opal/mca/pmix/pmix3x/pmix/src/server/pmix_server.c at line 2193
[t94.emsl.pnl.gov:259484] PMIX ERROR: UNREACHABLE in file ../../../../../../../../../opal/mca/pmix/pmix3x/pmix/src/server/pmix_server.c at line 2193
[t94.emsl.pnl.gov:259484] PMIX ERROR: UNREACHABLE in file ../../../../../../../../../opal/mca/pmix/pmix3x/pmix/src/server/pmix_server.c at line 2193
[t94.emsl.pnl.gov:259484] PMIX ERROR: UNREACHABLE in file ../../../../../../../../../opal/mca/pmix/pmix3x/pmix/src/server/pmix_server.c at line 2193
[t94.emsl.pnl.gov:259484] PMIX ERROR: UNREACHABLE in file ../../../../../../../../../opal/mca/pmix/pmix3x/pmix/src/server/pmix_server.c at line 2193
[t94.emsl.pnl.gov:259484] PMIX ERROR: UNREACHABLE in file ../../../../../../../../../opal/mca/pmix/pmix3x/pmix/src/server/pmix_server.c at line 2193
[t94.emsl.pnl.gov:259484] PMIX ERROR: UNREACHABLE in file ../../../../../../../../../opal/mca/pmix/pmix3x/pmix/src/server/pmix_server.c at line 2193
[t94.emsl.pnl.gov:259484] PMIX ERROR: UNREACHABLE in file ../../../../../../../../../opal/mca/pmix/pmix3x/pmix/src/server/pmix_server.c at line 2193
[t94.emsl.pnl.gov:259484] PMIX ERROR: UNREACHABLE in file ../../../../../../../../../opal/mca/pmix/pmix3x/pmix/src/server/pmix_server.c at line 2193
[t94.emsl.pnl.gov:259484] PMIX ERROR: UNREACHABLE in file ../../../../../../../../../opal/mca/pmix/pmix3x/pmix/src/server/pmix_server.c at line 2193
[t94.emsl.pnl.gov:259484] PMIX ERROR: UNREACHABLE in file ../../../../../../../../../opal/mca/pmix/pmix3x/pmix/src/server/pmix_server.c at line 2193
[t94.emsl.pnl.gov:259484] PMIX ERROR: UNREACHABLE in file ../../../../../../../../../opal/mca/pmix/pmix3x/pmix/src/server/pmix_server.c at line 2193
[t94.emsl.pnl.gov:259484] PMIX ERROR: UNREACHABLE in file ../../../../../../../../../opal/mca/pmix/pmix3x/pmix/src/server/pmix_server.c at line 2193
[t94.emsl.pnl.gov:259484] PMIX ERROR: UNREACHABLE in file ../../../../../../../../../opal/mca/pmix/pmix3x/pmix/src/server/pmix_server.c at line 2193
[t94.emsl.pnl.gov:259484] PMIX ERROR: UNREACHABLE in file ../../../../../../../../../opal/mca/pmix/pmix3x/pmix/src/server/pmix_server.c at line 2193
[t94.emsl.pnl.gov:259484] PMIX ERROR: UNREACHABLE in file ../../../../../../../../../opal/mca/pmix/pmix3x/pmix/src/server/pmix_server.c at line 2193
[t94.emsl.pnl.gov:259484] PMIX ERROR: UNREACHABLE in file ../../../../../../../../../opal/mca/pmix/pmix3x/pmix/src/server/pmix_server.c at line 2193
[t94.emsl.pnl.gov:259484] PMIX ERROR: UNREACHABLE in file ../../../../../../../../../opal/mca/pmix/pmix3x/pmix/src/server/pmix_server.c at line 2193
[t94.emsl.pnl.gov:259484] PMIX ERROR: UNREACHABLE in file ../../../../../../../../../opal/mca/pmix/pmix3x/pmix/src/server/pmix_server.c at line 2193
[t94.emsl.pnl.gov:259484] PMIX ERROR: UNREACHABLE in file ../../../../../../../../../opal/mca/pmix/pmix3x/pmix/src/server/pmix_server.c at line 2193
[1647194637.993342] [t94:259501:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c1 apid 140003f5ad is not released, refcount 1
[1647194637.993359] [t94:259501:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c0 apid 110003f5ad is not released, refcount 1
[1647194637.993364] [t94:259501:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c3 apid 150003f5ad is not released, refcount 1
[1647194637.993368] [t94:259501:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c2 apid 160003f5ad is not released, refcount 1
[1647194637.993371] [t94:259501:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c5 apid 180003f5ad is not released, refcount 1
[1647194637.993379] [t94:259501:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c4 apid 1b0003f5ad is not released, refcount 1
[1647194637.993385] [t94:259501:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c7 apid 190003f5ad is not released, refcount 1
[1647194637.993390] [t94:259501:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c6 apid 1a0003f5ad is not released, refcount 1
[1647194637.993397] [t94:259501:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c9 apid 1c0003f5ad is not released, refcount 1
[1647194637.993401] [t94:259501:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c8 apid 1f0003f5ad is not released, refcount 1
[1647194637.993405] [t94:259501:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5cb apid 1d0003f5ad is not released, refcount 1
[1647194637.993413] [t94:259501:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5ca apid 1e0003f5ad is not released, refcount 1
[1647194637.993417] [t94:259501:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5cd apid 200003f5ad is not released, refcount 1
[1647194637.993421] [t94:259501:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5cc apid 230003f5ad is not released, refcount 1
[1647194637.993425] [t94:259501:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5cf apid 210003f5ad is not released, refcount 1
[1647194637.993429] [t94:259501:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5ce apid 220003f5ad is not released, refcount 1
[1647194637.993436] [t94:259501:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5d0 apid 240003f5ad is not released, refcount 1
[1647194637.993440] [t94:259501:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5ad apid 10003f5ad is not released, refcount 1
[1647194637.993448] [t94:259501:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5af apid 20003f5ad is not released, refcount 1
[1647194637.993452] [t94:259501:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5ae apid 30003f5ad is not released, refcount 1
[1647194637.993459] [t94:259501:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b1 apid 60003f5ad is not released, refcount 1
[1647194637.993463] [t94:259501:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b0 apid 70003f5ad is not released, refcount 1
[1647194637.993466] [t94:259501:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b3 apid 40003f5ad is not released, refcount 1
[1647194637.993471] [t94:259501:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b2 apid 50003f5ad is not released, refcount 1
[1647194637.993475] [t94:259501:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b5 apid a0003f5ad is not released, refcount 1
[1647194637.993479] [t94:259501:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b4 apid b0003f5ad is not released, refcount 1
[1647194637.993483] [t94:259501:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b7 apid f0003f5ad is not released, refcount 1
[1647194637.993486] [t94:259501:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b6 apid 90003f5ad is not released, refcount 1
[1647194637.993490] [t94:259501:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b9 apid c0003f5ad is not released, refcount 1
[1647194637.993498] [t94:259501:0] mm_xpmforrtl: error (78): process killed (SIGTERM)
Image PC Routine Line Source
nwchem 000000000490EB1B for__signal_handl Unknown Unknown
libc-2.17.so 00002B67E5C94400 Unknown Unknown Unknown
libpthread-2.17.s 00002B67E3494E9D __nanosleep Unknown Unknown
libopen-rte.so.40 00002B67E6271BC4 orte_show_help_no Unknown Unknown
libopen-rte.so.40 00002B67E6271905 orte_show_help Unknown Unknown
libmpi.so.40.20.5 00002B67E40BC2C4 MPI_Abort Unknown Unknown
nwchem 00000000047084AD Unknown Unknown Unknown
nwchem 000000000470E409 Unknown Unknown Unknown
nwchem 000000000470EF55 Unknown Unknown Unknown
nwchem 000000000470E45B Unknown Unknown Unknown
nwchem 000000000465C20E Unknown Unknown Unknown
nwchem 000000000460D34E Unknown Unknown Unknown
nwchem 0000000000F1B947 Unknown Unknown Unknown
nwchem 0000000000434501 Unknown Unknown Unknown
nwchem 0000000000433FC8 Unknown Unknown Unknown
nwchem 000000000042399D Unknown Unknown Unknown
nwchem 000000000041B55E Unknown Unknown Unknown
nwchem 000000000041B062 Unknown Unknown Unknown
libc-2.17.so 00002B67E5C80555 __libc_start_main Unknown Unknown
nwchem 000000000041AF69 Unknown Unknown Unknown
[1647194637.993385] [t94:259533:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c1 apid 190003f5cd is not released, refcount 1
[1647194637.993406] [t94:259533:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c0 apid 160003f5cd is not released, refcount 1
[1647194637.993415] [t94:259533:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c3 apid 1a0003f5cd is not released, refcount 1
[1647194637.993421] [t94:259533:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c2 apid 1b0003f5cd is not released, refcount 1
[1647194637.993427] [t94:259533:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c5 apid 1d0003f5cd is not released, refcount 1
[1647194637.993435] [t94:259533:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c4 apid 200003f5cd is not released, refcount 1
[1647194637.993441] [t94:259533:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c7 apid 1e0003f5cd is not released, refcount 1
[1647194637.993447] [t94:259533:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c6 apid 1f0003f5cd is not released, refcount 1
[1647194637.993454] [t94:259533:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c9 apid 210003f5cd is not released, refcount 1
[1647194637.993460] [t94:259533:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c8 apid 240003f5cd is not released, refcount 1
[1647194637.993466] [t94:259533:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5cb apid 220003f5cd is not released, refcount 1
[1647194637.993472] [t94:259533:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5ca apid 230003f5cd is not released, refcount 1
[1647194637.993480] [t94:259533:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5cd apid 10003f5cd is not released, refcount 1
[1647194637.993487] [t94:259533:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5cc apid 40003f5cd is not released, refcount 1
[1647194637.993492] [t94:259533:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5cf apid 20003f5cd is not released, refcount 1
[1647194637.993497] [t94:259533:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5ce apid 30003f5cd is not released, refcount 1
[1647194637.993504] [t94:259533:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5d0 apid 50003f5cd is not released, refcount 1
[1647194637.993510] [t94:259533:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5ad apid 60003f5cd is not released, refcount 1
[1647194637.993516] [t94:259533:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5af apid 70003f5cd is not released, refcount 1
[1647194637.993521] [t94:259533:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5ae apid 80003f5cd is not released, refcount 1
[1647194637.993527] [t94:259533:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b1 apid b0003f5cd is not released, refcount 1
[1647194637.993533] [t94:259533:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b0 apid c0003f5cd is not released, refcount 1
[1647194637.993539] [t94:259533:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b3 apid 90003f5cd is not released, refcount 1
[1647194637.993544] [t94:259533:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b2 apid a0003f5cd is not released, refcount 1
[1647194637.993550] [t94:259533:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b5 apid f0003f5cd is not released, refcount 1
[1647194637.993556] [t94:259533:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b4 apid 100003f5cd is not released, refcount 1
[1647194637.993562] [t94:259533:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b7 apid 140003f5cd is not released, refcount 1
[1647194637.993568] [t94:259533:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b6 apid e0003f5cd is not released, refcount 1
[1647194637.993574] [t94:259533:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b9 apid 110003f5cd is not released, refcount 1
[1647194637.993580] [t94:259533:0] mm_xpmemforrtl: error (78): process killed (SIGTERM)
Image PC Routine Line Source
nwchem 000000000490EB1B for__signal_handl Unknown Unknown
libc-2.17.so 00002AD9CD202400 Unknown Unknown Unknown
libpthread-2.17.s 00002AD9CA9FFA33 pthread_cond_wait Unknown Unknown
mca_pmix_pmix3x.s 00002AD9D34293D8 OPAL_MCA_PMIX3X_P Unknown Unknown
mca_pmix_pmix3x.s 00002AD9D33F3365 pmix3x_abort Unknown Unknown
mca_ess_pmi.so 00002AD9D2DBD190 Unknown Unknown Unknown
libopen-rte.so.40 00002AD9CD8033A4 orte_errmgr_base_ Unknown Unknown
mca_errmgr_defaul 00002AD9DA874658 Unknown Unknown Unknown
libmpi.so.40.20.5 00002AD9CB617944 ompi_mpi_abort Unknown Unknown
nwchem 00000000047084AD Unknown Unknown Unknown
nwchem 000000000470E409 Unknown Unknown Unknown
nwchem 000000000470EF55 Unknown Unknown Unknown
nwchem 000000000470E45B Unknown Unknown Unknown
nwchem 000000000465C20E Unknown Unknown Unknown
nwchem 000000000460D34E Unknown Unknown Unknown
nwchem 0000000000F1B947 Unknown Unknown Unknown
nwchem 0000000000434501 Unknown Unknown Unknown
nwchem 0000000000433FC8 Unknown Unknown Unknown
nwchem 000000000042399D Unknown Unknown Unknown
nwchem 000000000041B55E Unknown Unknown Unknown
nwchem 000000000041B062 Unknown Unknown Unknown
libc-2.17.so 00002AD9CD1EE555 __libc_start_main Unknown Unknown
nwchem 000000000041AF69 Unknown Unknown Unknown
[1647194638.007872] [t94:259525:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c1 apid 210003f5c5 is not released, refcount 1
[1647194638.007889] [t94:259525:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c0 apid 1e0003f5c5 is not released, refcount 1
[1647194638.007896] [t94:259525:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c3 apid 220003f5c5 is not released, refcount 1
[1647194638.007901] [t94:259525:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c2 apid 230003f5c5 is not released, refcount 1
[1647194638.007906] [t94:259525:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c5 apid 10003f5c5 is not released, refcount 1
[1647194638.007911] [t94:259525:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c4 apid 40003f5c5 is not released, refcount 1
[1647194638.007916] [t94:259525:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c7 apid 20003f5c5 is not released, refcount 1
[1647194638.007921] [t94:259525:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c6 apid 30003f5c5 is not released, refcount 1
[1647194638.007926] [t94:259525:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c9 apid 50003f5c5 is not released, refcount 1
[1647194638.007931] [t94:259525:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c8 apid 80003f5c5 is not released, refcount 1
[1647194638.007936] [t94:259525:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5cb apid 60003f5c5 is not released, refcount 1
[1647194638.007940] [t94:259525:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5ca apid 70003f5c5 is not released, refcount 1
[1647194638.007945] [t94:259525:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5cd apid 90003f5c5 is not released, refcount 1
[1647194638.007949] [t94:259525:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5cc apid c0003f5c5 is not released, refcount 1
[1647194638.007954] [t94:259525:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5cf apid a0003f5c5 is not released, refcount 1
[1647194638.007959] [t94:259525:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5ce apid b0003f5c5 is not released, refcount 1
[1647194638.007964] [t94:259525:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5d0 apid d0003f5c5 is not released, refcount 1
[1647194638.007969] [t94:259525:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5ad apid e0003f5c5 is not released, refcount 1
[1647194638.007983] [t94:259525:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5af apid f0003f5c5 is not released, refcount 1
[1647194638.007989] [t94:259525:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5ae apid 100003f5c5 is not released, refcount 1
[1647194638.007994] [t94:259525:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b1 apid 130003f5c5 is not released, refcount 1
[1647194638.007999] [t94:259525:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b0 apid 140003f5c5 is not released, refcount 1
[1647194638.008004] [t94:259525:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b3 apid 110003f5c5 is not released, refcount 1
[1647194638.008010] [t94:259525:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b2 apid 120003f5c5 is not released, refcount 1
[1647194638.008015] [t94:259525:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b5 apid 170003f5c5 is not released, refcount 1
[1647194638.008019] [t94:259525:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b4 apid 180003f5c5 is not released, refcount 1
[1647194638.008024] [t94:259525:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b7 apid 1c0003f5c5 is not released, refcount 1
[1647194638.008029] [t94:259525:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b6 apid 160003f5c5 is not released, refcount 1
[1647194638.008033] [t94:259525:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b9 apid 190003f5c5 is not released, refcount 1
[1647194638.008038] [t94:259525:0] mm_xpmem.forrtl: error (78): process killed (SIGTERM)
Image PC Routine Line Source
nwchem 000000000490EB1B for__signal_handl Unknown Unknown
libc-2.17.so 00002B01C166E400 Unknown Unknown Unknown
libpthread-2.17.s 00002B01BEE6EE9D __nanosleep Unknown Unknown
libopen-rte.so.40 00002B01C1C4BBC4 orte_show_help_no Unknown Unknown
libopen-rte.so.40 00002B01C1C4B905 orte_show_help Unknown Unknown
libmpi.so.40.20.5 00002B01BFA962C4 MPI_Abort Unknown Unknown
nwchem 00000000047084AD Unknown Unknown Unknown
nwchem 000000000470E409 Unknown Unknown Unknown
nwchem 000000000470EF55 Unknown Unknown Unknown
nwchem 000000000470E45B Unknown Unknown Unknown
nwchem 000000000465C20E Unknown Unknown Unknown
nwchem 000000000460D34E Unknown Unknown Unknown
nwchem 0000000000F1B947 Unknown Unknown Unknown
nwchem 0000000000434501 Unknown Unknown Unknown
nwchem 0000000000433FC8 Unknown Unknown Unknown
nwchem 000000000042399D Unknown Unknown Unknown
nwchem 000000000041B55E Unknown Unknown Unknown
nwchem 000000000041B062 Unknown Unknown Unknown
libc-2.17.so 00002B01C165A555 __libc_start_main Unknown Unknown
nwchem 000000000041AF69 Unknown Unknown Unknown
[1647194638.016430] [t94:259514:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c1 apid 70003f5ba is not released, refcount 1
[1647194638.016450] [t94:259514:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c0 apid 40003f5ba is not released, refcount 1
[1647194638.016457] [t94:259514:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c3 apid 80003f5ba is not released, refcount 1
[1647194638.016463] [t94:259514:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c2 apid 90003f5ba is not released, refcount 1
[1647194638.016469] [t94:259514:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c5 apid b0003f5ba is not released, refcount 1
[1647194638.016474] [t94:259514:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c4 apid e0003f5ba is not released, refcount 1
[1647194638.016480] [t94:259514:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c7 apid c0003f5ba is not released, refcount 1
[1647194638.016486] [t94:259514:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c6 apid d0003f5ba is not released, refcount 1
[1647194638.016492] [t94:259514:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c9 apid f0003f5ba is not released, refcount 1
[1647194638.016498] [t94:259514:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c8 apid 120003f5ba is not released, refcount 1
[1647194638.016504] [t94:259514:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5cb apid 100003f5ba is not released, refcount 1
[1647194638.016509] [t94:259514:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5ca apid 110003f5ba is not released, refcount 1
[1647194638.016515] [t94:259514:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5cd apid 130003f5ba is not released, refcount 1
[1647194638.016520] [t94:259514:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5cc apid 160003f5ba is not released, refcount 1
[1647194638.016526] [t94:259514:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5cf apid 140003f5ba is not released, refcount 1
[1647194638.016532] [t94:259514:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5ce apid 150003f5ba is not released, refcount 1
[1647194638.016538] [t94:259514:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5d0 apid 170003f5ba is not released, refcount 1
[1647194638.016544] [t94:259514:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5ad apid 180003f5ba is not released, refcount 1
[1647194638.016549] [t94:259514:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5af apid 190003f5ba is not released, refcount 1
[1647194638.016555] [t94:259514:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5ae apid 1a0003f5ba is not released, refcount 1
[1647194638.016561] [t94:259514:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b1 apid 1d0003f5ba is not released, refcount 1
[1647194638.016566] [t94:259514:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b0 apid 1e0003f5ba is not released, refcount 1
[1647194638.016572] [t94:259514:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b3 apid 1b0003f5ba is not released, refcount 1
[1647194638.016578] [t94:259514:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b2 apid 1c0003f5ba is not released, refcount 1
[1647194638.016584] [t94:259514:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b5 apid 210003f5ba is not released, refcount 1
[1647194638.016589] [t94:259514:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b4 apid 220003f5ba is not released, refcount 1
[1647194638.016595] [t94:259514:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b7 apid 20003f5ba is not released, refcount 1
[1647194638.016601] [t94:259514:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b6 apid 200003f5ba is not released, refcount 1
[1647194638.016607] [t94:259514:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b9 apid 230003f5ba is not released, refcount 1
[1647194638.016612] [t94:259514:0] mm_xforrtl: error (78): process killed (SIGTERM)
Image PC Routine Line Source
nwchem 000000000490EB1B for__signal_handl Unknown Unknown
libc-2.17.so 00002B9540732400 Unknown Unknown Unknown
libpthread-2.17.s 00002B953DF32E9D __nanosleep Unknown Unknown
libopen-rte.so.40 00002B9540D0FBC4 orte_show_help_no Unknown Unknown
libopen-rte.so.40 00002B9540D0F905 orte_show_help Unknown Unknown
libmpi.so.40.20.5 00002B953EB5A2C4 MPI_Abort Unknown Unknown
nwchem 00000000047084AD Unknown Unknown Unknown
nwchem 000000000470E409 Unknown Unknown Unknown
nwchem 000000000470EF55 Unknown Unknown Unknown
nwchem 000000000470E45B Unknown Unknown Unknown
nwchem 000000000465C20E Unknown Unknown Unknown
nwchem 000000000460D34E Unknown Unknown Unknown
nwchem 0000000000F1B947 Unknown Unknown Unknown
nwchem 0000000000434501 Unknown Unknown Unknown
nwchem 0000000000433FC8 Unknown Unknown Unknown
nwchem 000000000042399D Unknown Unknown Unknown
nwchem 000000000041B55E Unknown Unknown Unknown
nwchem 000000000041B062 Unknown Unknown Unknown
libc-2.17.so 00002B954071E555 __libc_start_main Unknown Unknown
nwchem 000000000041AF69 Unknown Unknown Unknown
[1647194637.993340] [t94:259511:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c1 apid 60003f5b7 is not released, refcount 1
[1647194637.993354] [t94:259511:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c0 apid 30003f5b7 is not released, refcount 1
[1647194637.993361] [t94:259511:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c3 apid 70003f5b7 is not released, refcount 1
[1647194637.993366] [t94:259511:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c2 apid 80003f5b7 is not released, refcount 1
[1647194637.993370] [t94:259511:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c5 apid a0003f5b7 is not released, refcount 1
[1647194637.993374] [t94:259511:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c4 apid d0003f5b7 is not released, refcount 1
[1647194637.993378] [t94:259511:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c7 apid b0003f5b7 is not released, refcount 1
[1647194637.993382] [t94:259511:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c6 apid c0003f5b7 is not released, refcount 1
[1647194637.993386] [t94:259511:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c9 apid e0003f5b7 is not released, refcount 1
[1647194637.993392] [t94:259511:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c8 apid 110003f5b7 is not released, refcount 1
[1647194637.993396] [t94:259511:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5cb apid f0003f5b7 is not released, refcount 1
[1647194637.993400] [t94:259511:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5ca apid 100003f5b7 is not released, refcount 1
[1647194637.993404] [t94:259511:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5cd apid 120003f5b7 is not released, refcount 1
[1647194637.993408] [t94:259511:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5cc apid 150003f5b7 is not released, refcount 1
[1647194637.993412] [t94:259511:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5cf apid 130003f5b7 is not released, refcount 1
[1647194637.993418] [t94:259511:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5ce apid 140003f5b7 is not released, refcount 1
[1647194637.993423] [t94:259511:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5d0 apid 160003f5b7 is not released, refcount 1
[1647194637.993427] [t94:259511:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5ad apid 170003f5b7 is not released, refcount 1
[1647194637.993431] [t94:259511:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5af apid 180003f5b7 is not released, refcount 1
[1647194637.993435] [t94:259511:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5ae apid 190003f5b7 is not released, refcount 1
[1647194637.993442] [t94:259511:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b1 apid 1c0003f5b7 is not released, refcount 1
[1647194637.993446] [t94:259511:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b0 apid 1d0003f5b7 is not released, refcount 1
[1647194637.993450] [t94:259511:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b3 apid 1a0003f5b7 is not released, refcount 1
[1647194637.993454] [t94:259511:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b2 apid 1b0003f5b7 is not released, refcount 1
[1647194637.993458] [t94:259511:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b5 apid 200003f5b7 is not released, refcount 1
[1647194637.993463] [t94:259511:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b4 apid 210003f5b7 is not released, refcount 1
[1647194637.993470] [t94:259511:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b7 apid 10003f5b7 is not released, refcount 1
[1647194637.993474] [t94:259511:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b6 apid 1f0003f5b7 is not released, refcount 1
[1647194637.993478] [t94:259511:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b9 apid 220003f5b7 is not released, refcount 1
[1647194637.993482] [t94:259511:0] mm_xpforrtl: error (78): process killed (SIGTERM)
Image PC Routine Line Source
nwchem 000000000490EB1B for__signal_handl Unknown Unknown
libc-2.17.so 00002B0F2F752400 Unknown Unknown Unknown
libpthread-2.17.s 00002B0F2CF4FA33 pthread_cond_wait Unknown Unknown
mca_pmix_pmix3x.s 00002B0F359793D8 OPAL_MCA_PMIX3X_P Unknown Unknown
mca_pmix_pmix3x.s 00002B0F35943365 pmix3x_abort Unknown Unknown
mca_ess_pmi.so 00002B0F3530D190 Unknown Unknown Unknown
libopen-rte.so.40 00002B0F2FD533A4 orte_errmgr_base_ Unknown Unknown
mca_errmgr_defaul 00002B0F40C0A658 Unknown Unknown Unknown
libmpi.so.40.20.5 00002B0F2DB67944 ompi_mpi_abort Unknown Unknown
nwchem 00000000047084AD Unknown Unknown Unknown
nwchem 000000000470E409 Unknown Unknown Unknown
nwchem 000000000470EF55 Unknown Unknown Unknown
nwchem 000000000470E45B Unknown Unknown Unknown
nwchem 000000000465C20E Unknown Unknown Unknown
nwchem 000000000460D34E Unknown Unknown Unknown
nwchem 0000000000F1B947 Unknown Unknown Unknown
nwchem 0000000000434501 Unknown Unknown Unknown
nwchem 0000000000433FC8 Unknown Unknown Unknown
nwchem 000000000042399D Unknown Unknown Unknown
nwchem 000000000041B55E Unknown Unknown Unknown
nwchem 000000000041B062 Unknown Unknown Unknown
libc-2.17.so 00002B0F2F73E555 __libc_start_main Unknown Unknown
nwchem 000000000041AF69 Unknown Unknown Unknown
[1647194637.977166] [t94:259516:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c1 apid 80003f5bc is not released, refcount 1
[1647194637.977180] [t94:259516:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c0 apid 50003f5bc is not released, refcount 1
[1647194637.977185] [t94:259516:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c3 apid 90003f5bc is not released, refcount 1
[1647194637.977189] [t94:259516:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c2 apid a0003f5bc is not released, refcount 1
[1647194637.977194] [t94:259516:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c5 apid c0003f5bc is not released, refcount 1
[1647194637.977198] [t94:259516:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c4 apid f0003f5bc is not released, refcount 1
[1647194637.977202] [t94:259516:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c7 apid d0003f5bc is not released, refcount 1
[1647194637.977206] [t94:259516:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c6 apid e0003f5bc is not released, refcount 1
[1647194637.977210] [t94:259516:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c9 apid 100003f5bc is not released, refcount 1
[1647194637.977214] [t94:259516:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c8 apid 130003f5bc is not released, refcount 1
[1647194637.977218] [t94:259516:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5cb apid 110003f5bc is not released, refcount 1
[1647194637.977222] [t94:259516:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5ca apid 120003f5bc is not released, refcount 1
[1647194637.977226] [t94:259516:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5cd apid 140003f5bc is not released, refcount 1
[1647194637.977230] [t94:259516:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5cc apid 170003f5bc is not released, refcount 1
[1647194637.977233] [t94:259516:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5cf apid 150003f5bc is not released, refcount 1
[1647194637.977238] [t94:259516:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5ce apid 160003f5bc is not released, refcount 1
[1647194637.977242] [t94:259516:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5d0 apid 180003f5bc is not released, refcount 1
[1647194637.977247] [t94:259516:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5ad apid 190003f5bc is not released, refcount 1
[1647194637.977251] [t94:259516:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5af apid 1a0003f5bc is not released, refcount 1
[1647194637.977255] [t94:259516:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5ae apid 1b0003f5bc is not released, refcount 1
[1647194637.977258] [t94:259516:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b1 apid 1e0003f5bc is not released, refcount 1
[1647194637.977262] [t94:259516:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b0 apid 1f0003f5bc is not released, refcount 1
[1647194637.977266] [t94:259516:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b3 apid 1c0003f5bc is not released, refcount 1
[1647194637.977271] [t94:259516:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b2 apid 1d0003f5bc is not released, refcount 1
[1647194637.977275] [t94:259516:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b5 apid 220003f5bc is not released, refcount 1
[1647194637.977279] [t94:259516:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b4 apid 230003f5bc is not released, refcount 1
[1647194637.977283] [t94:259516:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b7 apid 30003f5bc is not released, refcount 1
[1647194637.977287] [t94:259516:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b6 apid 210003f5bc is not released, refcount 1
[1647194637.977291] [t94:259516:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b9 apid 240003f5bc is not released, refcount 1
[1647194637.977295] [t94:259516:0] mm_forrtl: error (78): process killed (SIGTERM)
Image PC Routine Line Source
nwchem 000000000490EB1B for__signal_handl Unknown Unknown
libc-2.17.so 00002B4E51111400 Unknown Unknown Unknown
libpthread-2.17.s 00002B4E4E911E9D __nanosleep Unknown Unknown
libopen-rte.so.40 00002B4E516EEBC4 orte_show_help_no Unknown Unknown
libopen-rte.so.40 00002B4E516EE905 orte_show_help Unknown Unknown
libmpi.so.40.20.5 00002B4E4F5392C4 MPI_Abort Unknown Unknown
nwchem 00000000047084AD Unknown Unknown Unknown
nwchem 000000000470E409 Unknown Unknown Unknown
nwchem 000000000470EF55 Unknown Unknown Unknown
nwchem 000000000470E45B Unknown Unknown Unknown
nwchem 000000000465C20E Unknown Unknown Unknown
nwchem 000000000460D34E Unknown Unknown Unknown
nwchem 0000000000F1B947 Unknown Unknown Unknown
nwchem 0000000000434501 Unknown Unknown Unknown
nwchem 0000000000433FC8 Unknown Unknown Unknown
nwchem 000000000042399D Unknown Unknown Unknown
nwchem 000000000041B55E Unknown Unknown Unknown
nwchem 000000000041B062 Unknown Unknown Unknown
libc-2.17.so 00002B4E510FD555 __libc_start_main Unknown Unknown
nwchem 000000000041AF69 Unknown Unknown Unknown
[1647194638.002863] [t94:259508:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c1 apid a0003f5b4 is not released, refcount 1
[1647194638.002879] [t94:259508:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c0 apid 70003f5b4 is not released, refcount 1
[1647194638.002885] [t94:259508:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c3 apid b0003f5b4 is not released, refcount 1
[1647194638.002889] [t94:259508:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c2 apid c0003f5b4 is not released, refcount 1
[1647194638.002893] [t94:259508:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c5 apid e0003f5b4 is not released, refcount 1
[1647194638.002897] [t94:259508:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c4 apid 110003f5b4 is not released, refcount 1
[1647194638.002901] [t94:259508:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c7 apid f0003f5b4 is not released, refcount 1
[1647194638.002905] [t94:259508:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c6 apid 100003f5b4 is not released, refcount 1
[1647194638.002910] [t94:259508:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c9 apid 120003f5b4 is not released, refcount 1
[1647194638.002914] [t94:259508:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c8 apid 150003f5b4 is not released, refcount 1
[1647194638.002918] [t94:259508:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5cb apid 130003f5b4 is not released, refcount 1
[1647194638.002922] [t94:259508:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5ca apid 140003f5b4 is not released, refcount 1
[1647194638.002926] [t94:259508:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5cd apid 160003f5b4 is not released, refcount 1
[1647194638.002930] [t94:259508:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5cc apid 190003f5b4 is not released, refcount 1
[1647194638.002933] [t94:259508:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5cf apid 170003f5b4 is not released, refcount 1
[1647194638.002938] [t94:259508:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5ce apid 180003f5b4 is not released, refcount 1
[1647194638.002942] [t94:259508:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5d0 apid 1a0003f5b4 is not released, refcount 1
[1647194638.002946] [t94:259508:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5ad apid 1b0003f5b4 is not released, refcount 1
[1647194638.002950] [t94:259508:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5af apid 1c0003f5b4 is not released, refcount 1
[1647194638.002954] [t94:259508:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5ae apid 1d0003f5b4 is not released, refcount 1
[1647194638.002958] [t94:259508:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b1 apid 200003f5b4 is not released, refcount 1
[1647194638.002962] [t94:259508:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b0 apid 210003f5b4 is not released, refcount 1
[1647194638.002966] [t94:259508:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b3 apid 1e0003f5b4 is not released, refcount 1
[1647194638.002978] [t94:259508:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b2 apid 1f0003f5b4 is not released, refcount 1
[1647194638.002983] [t94:259508:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b5 apid 240003f5b4 is not released, refcount 1
[1647194638.002988] [t94:259508:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b4 apid 10003f5b4 is not released, refcount 1
[1647194638.002992] [t94:259508:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b7 apid 50003f5b4 is not released, refcount 1
[1647194638.002996] [t94:259508:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b6 apid 230003f5b4 is not released, refcount 1
[1647194638.003000] [t94:259508:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b9 apid 20003f5b4 is not released, refcount 1
[1647194638.003004] [t94:259508:0] mm_forrtl: error (78): process killed (SIGTERM)
Image PC Routine Line Source
nwchem 000000000490EB1B for__signal_handl Unknown Unknown
libc-2.17.so 00002B48950FB400 Unknown Unknown Unknown
libpthread-2.17.s 00002B48928F8A33 pthread_cond_wait Unknown Unknown
mca_pmix_pmix3x.s 00002B489B3223D8 OPAL_MCA_PMIX3X_P Unknown Unknown
mca_pmix_pmix3x.s 00002B489B2EC365 pmix3x_abort Unknown Unknown
mca_ess_pmi.so 00002B489ACB6190 Unknown Unknown Unknown
libopen-rte.so.40 00002B48956FC3A4 orte_errmgr_base_ Unknown Unknown
mca_errmgr_defaul 00002B48A2874658 Unknown Unknown Unknown
libmpi.so.40.20.5 00002B4893510944 ompi_mpi_abort Unknown Unknown
nwchem 00000000047084AD Unknown Unknown Unknown
nwchem 000000000470E409 Unknown Unknown Unknown
nwchem 000000000470EF55 Unknown Unknown Unknown
nwchem 000000000470E45B Unknown Unknown Unknown
nwchem 000000000465C20E Unknown Unknown Unknown
nwchem 000000000460D34E Unknown Unknown Unknown
nwchem 0000000000F1B947 Unknown Unknown Unknown
nwchem 0000000000434501 Unknown Unknown Unknown
nwchem 0000000000433FC8 Unknown Unknown Unknown
nwchem 000000000042399D Unknown Unknown Unknown
nwchem 000000000041B55E Unknown Unknown Unknown
nwchem 000000000041B062 Unknown Unknown Unknown
libc-2.17.so 00002B48950E7555 __libc_start_main Unknown Unknown
nwchem 000000000041AF69 Unknown Unknown Unknown
[1647194637.971167] [t94:259521:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c1 apid 10003f5c1 is not released, refcount 1
[1647194637.971183] [t94:259521:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c0 apid 220003f5c1 is not released, refcount 1
[1647194637.971188] [t94:259521:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c3 apid 20003f5c1 is not released, refcount 1
[1647194637.971192] [t94:259521:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c2 apid 30003f5c1 is not released, refcount 1
[1647194637.971197] [t94:259521:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c5 apid 50003f5c1 is not released, refcount 1
[1647194637.971201] [t94:259521:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c4 apid 80003f5c1 is not released, refcount 1
[1647194637.971205] [t94:259521:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c7 apid 60003f5c1 is not released, refcount 1
[1647194637.971209] [t94:259521:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c6 apid 70003f5c1 is not released, refcount 1
[1647194637.971213] [t94:259521:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c9 apid 90003f5c1 is not released, refcount 1
[1647194637.971217] [t94:259521:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c8 apid c0003f5c1 is not released, refcount 1
[1647194637.971220] [t94:259521:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5cb apid a0003f5c1 is not released, refcount 1
[1647194637.971224] [t94:259521:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5ca apid b0003f5c1 is not released, refcount 1
[1647194637.971228] [t94:259521:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5cd apid d0003f5c1 is not released, refcount 1
[1647194637.971232] [t94:259521:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5cc apid 100003f5c1 is not released, refcount 1
[1647194637.971236] [t94:259521:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5cf apid e0003f5c1 is not released, refcount 1
[1647194637.971240] [t94:259521:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5ce apid f0003f5c1 is not released, refcount 1
[1647194637.971244] [t94:259521:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5d0 apid 110003f5c1 is not released, refcount 1
[1647194637.971248] [t94:259521:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5ad apid 120003f5c1 is not released, refcount 1
[1647194637.971252] [t94:259521:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5af apid 130003f5c1 is not released, refcount 1
[1647194637.971256] [t94:259521:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5ae apid 140003f5c1 is not released, refcount 1
[1647194637.971260] [t94:259521:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b1 apid 170003f5c1 is not released, refcount 1
[1647194637.971264] [t94:259521:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b0 apid 180003f5c1 is not released, refcount 1
[1647194637.971268] [t94:259521:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b3 apid 150003f5c1 is not released, refcount 1
[1647194637.971272] [t94:259521:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b2 apid 160003f5c1 is not released, refcount 1
[1647194637.971276] [t94:259521:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b5 apid 1b0003f5c1 is not released, refcount 1
[1647194637.971280] [t94:259521:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b4 apid 1c0003f5c1 is not released, refcount 1
[1647194637.971284] [t94:259521:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b7 apid 200003f5c1 is not released, refcount 1
[1647194637.971287] [t94:259521:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b6 apid 1a0003f5c1 is not released, refcount 1
[1647194637.971291] [t94:259521:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b9 apid 1d0003f5c1 is not released, refcount 1
[1647194637.971296] [t94:259521:0] mm_xpmemforrtl: error (78): process killed (SIGTERM)
Image PC Routine Line Source
nwchem 000000000490EB1B for__signal_handl Unknown Unknown
libc-2.17.so 00002B083641C400 Unknown Unknown Unknown
libpthread-2.17.s 00002B0833C19A33 pthread_cond_wait Unknown Unknown
mca_pmix_pmix3x.s 00002B083C6433D8 OPAL_MCA_PMIX3X_P Unknown Unknown
mca_pmix_pmix3x.s 00002B083C60D365 pmix3x_abort Unknown Unknown
mca_ess_pmi.so 00002B083BFD7190 Unknown Unknown Unknown
libopen-rte.so.40 00002B0836A1D3A4 orte_errmgr_base_ Unknown Unknown
mca_errmgr_defaul 00002B083F9B8658 Unknown Unknown Unknown
libmpi.so.40.20.5 00002B0834831944 ompi_mpi_abort Unknown Unknown
nwchem 00000000047084AD Unknown Unknown Unknown
nwchem 000000000470E409 Unknown Unknown Unknown
nwchem 000000000470EF55 Unknown Unknown Unknown
nwchem 000000000470E45B Unknown Unknown Unknown
nwchem 000000000465C20E Unknown Unknown Unknown
nwchem 000000000460D34E Unknown Unknown Unknown
nwchem 0000000000F1B947 Unknown Unknown Unknown
nwchem 0000000000434501 Unknown Unknown Unknown
nwchem 0000000000433FC8 Unknown Unknown Unknown
nwchem 000000000042399D Unknown Unknown Unknown
nwchem 000000000041B55E Unknown Unknown Unknown
nwchem 000000000041B062 Unknown Unknown Unknown
libc-2.17.so 00002B0836408555 __libc_start_main Unknown Unknown
nwchem 000000000041AF69 Unknown Unknown Unknown
[1647194637.993339] [t94:259506:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c1 apid 100003f5b2 is not released, refcount 1
[1647194637.993352] [t94:259506:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c0 apid d0003f5b2 is not released, refcount 1
[1647194637.993360] [t94:259506:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c3 apid 110003f5b2 is not released, refcount 1
[1647194637.993365] [t94:259506:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c2 apid 120003f5b2 is not released, refcount 1
[1647194637.993369] [t94:259506:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c5 apid 140003f5b2 is not released, refcount 1
[1647194637.993373] [t94:259506:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c4 apid 170003f5b2 is not released, refcount 1
[1647194637.993376] [t94:259506:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c7 apid 150003f5b2 is not released, refcount 1
[1647194637.993380] [t94:259506:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c6 apid 160003f5b2 is not released, refcount 1
[1647194637.993384] [t94:259506:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c9 apid 180003f5b2 is not released, refcount 1
[1647194637.993391] [t94:259506:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c8 apid 1b0003f5b2 is not released, refcount 1
[1647194637.993396] [t94:259506:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5cb apid 190003f5b2 is not released, refcount 1
[1647194637.993400] [t94:259506:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5ca apid 1a0003f5b2 is not released, refcount 1
[1647194637.993404] [t94:259506:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5cd apid 1c0003f5b2 is not released, refcount 1
[1647194637.993408] [t94:259506:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5cc apid 1f0003f5b2 is not released, refcount 1
[1647194637.993414] [t94:259506:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5cf apid 1d0003f5b2 is not released, refcount 1
[1647194637.993419] [t94:259506:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5ce apid 1e0003f5b2 is not released, refcount 1
[1647194637.993423] [t94:259506:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5d0 apid 200003f5b2 is not released, refcount 1
[1647194637.993427] [t94:259506:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5ad apid 210003f5b2 is not released, refcount 1
[1647194637.993431] [t94:259506:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5af apid 220003f5b2 is not released, refcount 1
[1647194637.993437] [t94:259506:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5ae apid 230003f5b2 is not released, refcount 1
[1647194637.993442] [t94:259506:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b1 apid 20003f5b2 is not released, refcount 1
[1647194637.993446] [t94:259506:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b0 apid 30003f5b2 is not released, refcount 1
[1647194637.993450] [t94:259506:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b3 apid 240003f5b2 is not released, refcount 1
[1647194637.993456] [t94:259506:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b2 apid 10003f5b2 is not released, refcount 1
[1647194637.993463] [t94:259506:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b5 apid 60003f5b2 is not released, refcount 1
[1647194637.993468] [t94:259506:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b4 apid 70003f5b2 is not released, refcount 1
[1647194637.993471] [t94:259506:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b7 apid b0003f5b2 is not released, refcount 1
[1647194637.993475] [t94:259506:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b6 apid 50003f5b2 is not released, refcount 1
[1647194637.993479] [t94:259506:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b9 apid 80003f5b2 is not released, refcount 1
[1647194637.993484] [t94:259506:0] mm_forrtl: error (78): process killed (SIGTERM)
Image PC Routine Line Source
nwchem 000000000490EB1B for__signal_handl Unknown Unknown
libc-2.17.so 00002AE901828400 Unknown Unknown Unknown
libpthread-2.17.s 00002AE8FF025A33 pthread_cond_wait Unknown Unknown
mca_pmix_pmix3x.s 00002AE907A4F3D8 OPAL_MCA_PMIX3X_P Unknown Unknown
mca_pmix_pmix3x.s 00002AE907A19365 pmix3x_abort Unknown Unknown
mca_ess_pmi.so 00002AE9073E3190 Unknown Unknown Unknown
libopen-rte.so.40 00002AE901E293A4 orte_errmgr_base_ Unknown Unknown
mca_errmgr_defaul 00002AE90EEAE658 Unknown Unknown Unknown
libmpi.so.40.20.5 00002AE8FFC3D944 ompi_mpi_abort Unknown Unknown
nwchem 00000000047084AD Unknown Unknown Unknown
nwchem 000000000470E409 Unknown Unknown Unknown
nwchem 000000000470EF55 Unknown Unknown Unknown
nwchem 000000000470E45B Unknown Unknown Unknown
nwchem 000000000465C20E Unknown Unknown Unknown
nwchem 000000000460D34E Unknown Unknown Unknown
nwchem 0000000000F1B947 Unknown Unknown Unknown
nwchem 0000000000434501 Unknown Unknown Unknown
nwchem 0000000000433FC8 Unknown Unknown Unknown
nwchem 000000000042399D Unknown Unknown Unknown
nwchem 000000000041B55E Unknown Unknown Unknown
nwchem 000000000041B062 Unknown Unknown Unknown
libc-2.17.so 00002AE901814555 __libc_start_main Unknown Unknown
nwchem 000000000041AF69 Unknown Unknown Unknown
[1647194638.010202] [t94:259522:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c1 apid 230003f5c2 is not released, refcount 1
[1647194638.010220] [t94:259522:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c0 apid 200003f5c2 is not released, refcount 1
[1647194638.010228] [t94:259522:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c3 apid 240003f5c2 is not released, refcount 1
[1647194638.010234] [t94:259522:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c2 apid 10003f5c2 is not released, refcount 1
[1647194638.010243] [t94:259522:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c5 apid 30003f5c2 is not released, refcount 1
[1647194638.010249] [t94:259522:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c4 apid 60003f5c2 is not released, refcount 1
[1647194638.010255] [t94:259522:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c7 apid 40003f5c2 is not released, refcount 1
[1647194638.010261] [t94:259522:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c6 apid 50003f5c2 is not released, refcount 1
[1647194638.010266] [t94:259522:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c9 apid 70003f5c2 is not released, refcount 1
[1647194638.010272] [t94:259522:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c8 apid a0003f5c2 is not released, refcount 1
[1647194638.010278] [t94:259522:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5cb apid 80003f5c2 is not released, refcount 1
[1647194638.010284] [t94:259522:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5ca apid 90003f5c2 is not released, refcount 1
[1647194638.010291] [t94:259522:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5cd apid b0003f5c2 is not released, refcount 1
[1647194638.010297] [t94:259522:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5cc apid e0003f5c2 is not released, refcount 1
[1647194638.010303] [t94:259522:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5cf apid c0003f5c2 is not released, refcount 1
[1647194638.010309] [t94:259522:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5ce apid d0003f5c2 is not released, refcount 1
[1647194638.010315] [t94:259522:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5d0 apid f0003f5c2 is not released, refcount 1
[1647194638.010321] [t94:259522:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5ad apid 100003f5c2 is not released, refcount 1
[1647194638.010327] [t94:259522:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5af apid 110003f5c2 is not released, refcount 1
[1647194638.010333] [t94:259522:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5ae apid 120003f5c2 is not released, refcount 1
[1647194638.010339] [t94:259522:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b1 apid 150003f5c2 is not released, refcount 1
[1647194638.010345] [t94:259522:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b0 apid 160003f5c2 is not released, refcount 1
[1647194638.010350] [t94:259522:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b3 apid 130003f5c2 is not released, refcount 1
[1647194638.010356] [t94:259522:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b2 apid 140003f5c2 is not released, refcount 1
[1647194638.010361] [t94:259522:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b5 apid 190003f5c2 is not released, refcount 1
[1647194638.010367] [t94:259522:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b4 apid 1a0003f5c2 is not released, refcount 1
[1647194638.010373] [t94:259522:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b7 apid 1e0003f5c2 is not released, refcount 1
[1647194638.010379] [t94:259522:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b6 apid 180003f5c2 is not released, refcount 1
[1647194638.010385] [t94:259522:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b9 apid 1b0003f5c2 is not released, refcount 1
[1647194638.010391] [t94:259522:0] mm_xpmemforrtl: error (78): process killed (SIGTERM)
Image PC Routine Line Source
nwchem 000000000490EB1B for__signal_handl Unknown Unknown
libc-2.17.so 00002AB9101DF400 Unknown Unknown Unknown
libpthread-2.17.s 00002AB90D9DCA33 pthread_cond_wait Unknown Unknown
mca_pmix_pmix3x.s 00002AB9164063D8 OPAL_MCA_PMIX3X_P Unknown Unknown
mca_pmix_pmix3x.s 00002AB9163D0365 pmix3x_abort Unknown Unknown
mca_ess_pmi.so 00002AB915D9A190 Unknown Unknown Unknown
libopen-rte.so.40 00002AB9107E03A4 orte_errmgr_base_ Unknown Unknown
mca_errmgr_defaul 00002AB91D81F658 Unknown Unknown Unknown
libmpi.so.40.20.5 00002AB90E5F4944 ompi_mpi_abort Unknown Unknown
nwchem 00000000047084AD Unknown Unknown Unknown
nwchem 000000000470E409 Unknown Unknown Unknown
nwchem 000000000470EF55 Unknown Unknown Unknown
nwchem 000000000470E45B Unknown Unknown Unknown
nwchem 000000000465C20E Unknown Unknown Unknown
nwchem 000000000460D34E Unknown Unknown Unknown
nwchem 0000000000F1B947 Unknown Unknown Unknown
nwchem 0000000000434501 Unknown Unknown Unknown
nwchem 0000000000433FC8 Unknown Unknown Unknown
nwchem 000000000042399D Unknown Unknown Unknown
nwchem 000000000041B55E Unknown Unknown Unknown
nwchem 000000000041B062 Unknown Unknown Unknown
libc-2.17.so 00002AB9101CB555 __libc_start_main Unknown Unknown
nwchem 000000000041AF69 Unknown Unknown Unknown
[1647194638.007859] [t94:259504:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c1 apid e0003f5b0 is not released, refcount 1
[1647194638.007875] [t94:259504:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c0 apid b0003f5b0 is not released, refcount 1
[1647194638.007880] [t94:259504:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c3 apid f0003f5b0 is not released, refcount 1
[1647194638.007884] [t94:259504:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c2 apid 100003f5b0 is not released, refcount 1
[1647194638.007888] [t94:259504:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c5 apid 120003f5b0 is not released, refcount 1
[1647194638.007892] [t94:259504:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c4 apid 150003f5b0 is not released, refcount 1
[1647194638.007897] [t94:259504:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c7 apid 130003f5b0 is not released, refcount 1
[1647194638.007901] [t94:259504:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c6 apid 140003f5b0 is not released, refcount 1
[1647194638.007905] [t94:259504:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c9 apid 160003f5b0 is not released, refcount 1
[1647194638.007909] [t94:259504:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c8 apid 190003f5b0 is not released, refcount 1
[1647194638.007913] [t94:259504:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5cb apid 170003f5b0 is not released, refcount 1
[1647194638.007918] [t94:259504:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5ca apid 180003f5b0 is not released, refcount 1
[1647194638.007922] [t94:259504:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5cd apid 1a0003f5b0 is not released, refcount 1
[1647194638.007926] [t94:259504:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5cc apid 1d0003f5b0 is not released, refcount 1
[1647194638.007930] [t94:259504:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5cf apid 1b0003f5b0 is not released, refcount 1
[1647194638.007934] [t94:259504:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5ce apid 1c0003f5b0 is not released, refcount 1
[1647194638.007939] [t94:259504:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5d0 apid 1e0003f5b0 is not released, refcount 1
[1647194638.007943] [t94:259504:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5ad apid 1f0003f5b0 is not released, refcount 1
[1647194638.007947] [t94:259504:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5af apid 200003f5b0 is not released, refcount 1
[1647194638.007952] [t94:259504:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5ae apid 210003f5b0 is not released, refcount 1
[1647194638.007956] [t94:259504:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b1 apid 240003f5b0 is not released, refcount 1
[1647194638.007962] [t94:259504:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b0 apid 10003f5b0 is not released, refcount 1
[1647194638.007969] [t94:259504:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b3 apid 220003f5b0 is not released, refcount 1
[1647194638.007982] [t94:259504:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b2 apid 230003f5b0 is not released, refcount 1
[1647194638.007987] [t94:259504:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b5 apid 40003f5b0 is not released, refcount 1
[1647194638.007992] [t94:259504:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b4 apid 50003f5b0 is not released, refcount 1
[1647194638.007998] [t94:259504:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b7 apid 90003f5b0 is not released, refcount 1
[1647194638.008003] [t94:259504:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b6 apid 30003f5b0 is not released, refcount 1
[1647194638.008007] [t94:259504:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b9 apid 60003f5b0 is not released, refcount 1
[1647194638.008011] [t94:259504:0] mm_forrtl: error (78): process killed (SIGTERM)
Image PC Routine Line Source
nwchem 000000000490EB1B for__signal_handl Unknown Unknown
libc-2.17.so 00002BA8651BD400 Unknown Unknown Unknown
libpthread-2.17.s 00002BA8629BDE9D __nanosleep Unknown Unknown
libopen-rte.so.40 00002BA86579ABC4 orte_show_help_no Unknown Unknown
libopen-rte.so.40 00002BA86579A905 orte_show_help Unknown Unknown
libmpi.so.40.20.5 00002BA8635E52C4 MPI_Abort Unknown Unknown
nwchem 00000000047084AD Unknown Unknown Unknown
nwchem 000000000470E409 Unknown Unknown Unknown
nwchem 000000000470EF55 Unknown Unknown Unknown
nwchem 000000000470E45B Unknown Unknown Unknown
nwchem 000000000465C20E Unknown Unknown Unknown
nwchem 000000000460D34E Unknown Unknown Unknown
nwchem 0000000000F1B947 Unknown Unknown Unknown
nwchem 0000000000434501 Unknown Unknown Unknown
nwchem 0000000000433FC8 Unknown Unknown Unknown
nwchem 000000000042399D Unknown Unknown Unknown
nwchem 000000000041B55E Unknown Unknown Unknown
nwchem 000000000041B062 Unknown Unknown Unknown
libc-2.17.so 00002BA8651A9555 __libc_start_main Unknown Unknown
nwchem 000000000041AF69 Unknown Unknown Unknown
[1647194637.956093] [t94:259527:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c1 apid 200003f5c7 is not released, refcount 1
[1647194637.956109] [t94:259527:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c0 apid 1d0003f5c7 is not released, refcount 1
[1647194637.956114] [t94:259527:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c3 apid 210003f5c7 is not released, refcount 1
[1647194637.956118] [t94:259527:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c2 apid 220003f5c7 is not released, refcount 1
[1647194637.956122] [t94:259527:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c5 apid 240003f5c7 is not released, refcount 1
[1647194637.956126] [t94:259527:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c4 apid 30003f5c7 is not released, refcount 1
[1647194637.956130] [t94:259527:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c7 apid 10003f5c7 is not released, refcount 1
[1647194637.956134] [t94:259527:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c6 apid 20003f5c7 is not released, refcount 1
[1647194637.956138] [t94:259527:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c9 apid 40003f5c7 is not released, refcount 1
[1647194637.956142] [t94:259527:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c8 apid 70003f5c7 is not released, refcount 1
[1647194637.956146] [t94:259527:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5cb apid 50003f5c7 is not released, refcount 1
[1647194637.956150] [t94:259527:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5ca apid 60003f5c7 is not released, refcount 1
[1647194637.956154] [t94:259527:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5cd apid 80003f5c7 is not released, refcount 1
[1647194637.956158] [t94:259527:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5cc apid b0003f5c7 is not released, refcount 1
[1647194637.956162] [t94:259527:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5cf apid 90003f5c7 is not released, refcount 1
[1647194637.956166] [t94:259527:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5ce apid a0003f5c7 is not released, refcount 1
[1647194637.956170] [t94:259527:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5d0 apid c0003f5c7 is not released, refcount 1
[1647194637.956176] [t94:259527:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5ad apid d0003f5c7 is not released, refcount 1
[1647194637.956180] [t94:259527:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5af apid e0003f5c7 is not released, refcount 1
[1647194637.956184] [t94:259527:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5ae apid f0003f5c7 is not released, refcount 1
[1647194637.956188] [t94:259527:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b1 apid 120003f5c7 is not released, refcount 1
[1647194637.956191] [t94:259527:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b0 apid 130003f5c7 is not released, refcount 1
[1647194637.956195] [t94:259527:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b3 apid 100003f5c7 is not released, refcount 1
[1647194637.956199] [t94:259527:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b2 apid 110003f5c7 is not released, refcount 1
[1647194637.956203] [t94:259527:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b5 apid 160003f5c7 is not released, refcount 1
[1647194637.956207] [t94:259527:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b4 apid 170003f5c7 is not released, refcount 1
[1647194637.956212] [t94:259527:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b7 apid 1b0003f5c7 is not released, refcount 1
[1647194637.956216] [t94:259527:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b6 apid 150003f5c7 is not released, refcount 1
[1647194637.956220] [t94:259527:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b9 apid 180003f5c7 is not released, refcount 1
[1647194637.956224] [t94:259527:0] mm_xpmem.forrtl: error (78): process killed (SIGTERM)
Image PC Routine Line Source
nwchem 000000000490EB1B for__signal_handl Unknown Unknown
libc-2.17.so 00002B3DEA74D400 Unknown Unknown Unknown
libpthread-2.17.s 00002B3DE7F4DE9D __nanosleep Unknown Unknown
libopen-rte.so.40 00002B3DEAD2ABC4 orte_show_help_no Unknown Unknown
libopen-rte.so.40 00002B3DEAD2A905 orte_show_help Unknown Unknown
libmpi.so.40.20.5 00002B3DE8B752C4 MPI_Abort Unknown Unknown
nwchem 00000000047084AD Unknown Unknown Unknown
nwchem 000000000470E409 Unknown Unknown Unknown
nwchem 000000000470EF55 Unknown Unknown Unknown
nwchem 000000000470E45B Unknown Unknown Unknown
nwchem 000000000465C20E Unknown Unknown Unknown
nwchem 000000000460D34E Unknown Unknown Unknown
nwchem 0000000000F1B947 Unknown Unknown Unknown
nwchem 0000000000434501 Unknown Unknown Unknown
nwchem 0000000000433FC8 Unknown Unknown Unknown
nwchem 000000000042399D Unknown Unknown Unknown
nwchem 000000000041B55E Unknown Unknown Unknown
nwchem 000000000041B062 Unknown Unknown Unknown
libc-2.17.so 00002B3DEA739555 __libc_start_main Unknown Unknown
nwchem 000000000041AF69 Unknown Unknown Unknown
[1647194637.977632] [t94:259528:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c1 apid 1a0003f5c8 is not released, refcount 1
[1647194637.977646] [t94:259528:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c0 apid 170003f5c8 is not released, refcount 1
[1647194637.977651] [t94:259528:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c3 apid 1b0003f5c8 is not released, refcount 1
[1647194637.977656] [t94:259528:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c2 apid 1c0003f5c8 is not released, refcount 1
[1647194637.977660] [t94:259528:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c5 apid 1e0003f5c8 is not released, refcount 1
[1647194637.977664] [t94:259528:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c4 apid 210003f5c8 is not released, refcount 1
[1647194637.977667] [t94:259528:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c7 apid 1f0003f5c8 is not released, refcount 1
[1647194637.977671] [t94:259528:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c6 apid 200003f5c8 is not released, refcount 1
[1647194637.977675] [t94:259528:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c9 apid 220003f5c8 is not released, refcount 1
[1647194637.977680] [t94:259528:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c8 apid 10003f5c8 is not released, refcount 1
[1647194637.977684] [t94:259528:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5cb apid 230003f5c8 is not released, refcount 1
[1647194637.977688] [t94:259528:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5ca apid 240003f5c8 is not released, refcount 1
[1647194637.977692] [t94:259528:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5cd apid 20003f5c8 is not released, refcount 1
[1647194637.977696] [t94:259528:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5cc apid 50003f5c8 is not released, refcount 1
[1647194637.977700] [t94:259528:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5cf apid 30003f5c8 is not released, refcount 1
[1647194637.977706] [t94:259528:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5ce apid 40003f5c8 is not released, refcount 1
[1647194637.977711] [t94:259528:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5d0 apid 60003f5c8 is not released, refcount 1
[1647194637.977715] [t94:259528:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5ad apid 70003f5c8 is not released, refcount 1
[1647194637.977719] [t94:259528:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5af apid 80003f5c8 is not released, refcount 1
[1647194637.977723] [t94:259528:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5ae apid 90003f5c8 is not released, refcount 1
[1647194637.977727] [t94:259528:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b1 apid c0003f5c8 is not released, refcount 1
[1647194637.977731] [t94:259528:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b0 apid d0003f5c8 is not released, refcount 1
[1647194637.977735] [t94:259528:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b3 apid a0003f5c8 is not released, refcount 1
[1647194637.977739] [t94:259528:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b2 apid b0003f5c8 is not released, refcount 1
[1647194637.977743] [t94:259528:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b5 apid 100003f5c8 is not released, refcount 1
[1647194637.977747] [t94:259528:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b4 apid 110003f5c8 is not released, refcount 1
[1647194637.977751] [t94:259528:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b7 apid 150003f5c8 is not released, refcount 1
[1647194637.977756] [t94:259528:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b6 apid f0003f5c8 is not released, refcount 1
[1647194637.977760] [t94:259528:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b9 apid 120003f5c8 is not released, refcount 1
[1647194637.977764] [t94:259528:0] mm_xpmemforrtl: error (78): process killed (SIGTERM)
Image PC Routine Line Source
nwchem 000000000490EB1B for__signal_handl Unknown Unknown
libc-2.17.so 00002AEBAC652400 Unknown Unknown Unknown
libpthread-2.17.s 00002AEBA9E52E9D __nanosleep Unknown Unknown
libopen-rte.so.40 00002AEBACC2FBC4 orte_show_help_no Unknown Unknown
libopen-rte.so.40 00002AEBACC2F905 orte_show_help Unknown Unknown
libmpi.so.40.20.5 00002AEBAAA7A2C4 MPI_Abort Unknown Unknown
nwchem 00000000047084AD Unknown Unknown Unknown
nwchem 000000000470E409 Unknown Unknown Unknown
nwchem 000000000470EF55 Unknown Unknown Unknown
nwchem 000000000470E45B Unknown Unknown Unknown
nwchem 000000000465C20E Unknown Unknown Unknown
nwchem 000000000460D34E Unknown Unknown Unknown
nwchem 0000000000F1B947 Unknown Unknown Unknown
nwchem 0000000000434501 Unknown Unknown Unknown
nwchem 0000000000433FC8 Unknown Unknown Unknown
nwchem 000000000042399D Unknown Unknown Unknown
nwchem 000000000041B55E Unknown Unknown Unknown
nwchem 000000000041B062 Unknown Unknown Unknown
libc-2.17.so 00002AEBAC63E555 __libc_start_main Unknown Unknown
nwchem 000000000041AF69 Unknown Unknown Unknown
[1647194637.924980] [t94:259536:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c1 apid 150003f5d0 is not released, refcount 1
[1647194637.925008] [t94:259536:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c0 apid 120003f5d0 is not released, refcount 1
[1647194637.925016] [t94:259536:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c3 apid 160003f5d0 is not released, refcount 1
[1647194637.925020] [t94:259536:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c2 apid 170003f5d0 is not released, refcount 1
[1647194637.925025] [t94:259536:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c5 apid 190003f5d0 is not released, refcount 1
[1647194637.925029] [t94:259536:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c4 apid 1c0003f5d0 is not released, refcount 1
[1647194637.925033] [t94:259536:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c7 apid 1a0003f5d0 is not released, refcount 1
[1647194637.925037] [t94:259536:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c6 apid 1b0003f5d0 is not released, refcount 1
[1647194637.925041] [t94:259536:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c9 apid 1d0003f5d0 is not released, refcount 1
[1647194637.925045] [t94:259536:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c8 apid 200003f5d0 is not released, refcount 1
[1647194637.925049] [t94:259536:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5cb apid 1e0003f5d0 is not released, refcount 1
[1647194637.925053] [t94:259536:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5ca apid 1f0003f5d0 is not released, refcount 1
[1647194637.925057] [t94:259536:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5cd apid 210003f5d0 is not released, refcount 1
[1647194637.925061] [t94:259536:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5cc apid 240003f5d0 is not released, refcount 1
[1647194637.925064] [t94:259536:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5cf apid 220003f5d0 is not released, refcount 1
[1647194637.925068] [t94:259536:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5ce apid 230003f5d0 is not released, refcount 1
[1647194637.925074] [t94:259536:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5d0 apid 10003f5d0 is not released, refcount 1
[1647194637.925078] [t94:259536:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5ad apid 20003f5d0 is not released, refcount 1
[1647194637.925082] [t94:259536:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5af apid 30003f5d0 is not released, refcount 1
[1647194637.925086] [t94:259536:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5ae apid 40003f5d0 is not released, refcount 1
[1647194637.925091] [t94:259536:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b1 apid 70003f5d0 is not released, refcount 1
[1647194637.925095] [t94:259536:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b0 apid 80003f5d0 is not released, refcount 1
[1647194637.925098] [t94:259536:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b3 apid 50003f5d0 is not released, refcount 1
[1647194637.925105] [t94:259536:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b2 apid 60003f5d0 is not released, refcount 1
[1647194637.925110] [t94:259536:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b5 apid b0003f5d0 is not released, refcount 1
[1647194637.925114] [t94:259536:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b4 apid c0003f5d0 is not released, refcount 1
[1647194637.925118] [t94:259536:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b7 apid 100003f5d0 is not released, refcount 1
[1647194637.925122] [t94:259536:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b6 apid a0003f5d0 is not released, refcount 1
[1647194637.925126] [t94:259536:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b9 apid d0003f5d0 is not released, refcount 1
[1647194637.925129] [t94:259536:0] mm_xpmforrtl: error (78): process killed (SIGTERM)
Image PC Routine Line Source
nwchem 000000000490EB1B for__signal_handl Unknown Unknown
libc-2.17.so 00002AE63FAC7400 Unknown Unknown Unknown
libpthread-2.17.s 00002AE63D2C7E9D __nanosleep Unknown Unknown
libopen-rte.so.40 00002AE6400A4BC4 orte_show_help_no Unknown Unknown
libopen-rte.so.40 00002AE6400A4905 orte_show_help Unknown Unknown
libmpi.so.40.20.5 00002AE63DEEF2C4 MPI_Abort Unknown Unknown
nwchem 00000000047084AD Unknown Unknown Unknown
nwchem 000000000470E409 Unknown Unknown Unknown
nwchem 000000000470EF55 Unknown Unknown Unknown
nwchem 000000000470E45B Unknown Unknown Unknown
nwchem 000000000465C20E Unknown Unknown Unknown
nwchem 000000000460D34E Unknown Unknown Unknown
nwchem 0000000000F1B947 Unknown Unknown Unknown
nwchem 0000000000434501 Unknown Unknown Unknown
nwchem 0000000000433FC8 Unknown Unknown Unknown
nwchem 000000000042399D Unknown Unknown Unknown
nwchem 000000000041B55E Unknown Unknown Unknown
nwchem 000000000041B062 Unknown Unknown Unknown
libc-2.17.so 00002AE63FAB3555 __libc_start_main Unknown Unknown
nwchem 000000000041AF69 Unknown Unknown Unknown
[1647194637.960310] [t94:259530:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c1 apid 1b0003f5ca is not released, refcount 1
[1647194637.960329] [t94:259530:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c0 apid 180003f5ca is not released, refcount 1
[1647194637.960334] [t94:259530:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c3 apid 1c0003f5ca is not released, refcount 1
[1647194637.960339] [t94:259530:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c2 apid 1d0003f5ca is not released, refcount 1
[1647194637.960343] [t94:259530:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c5 apid 1f0003f5ca is not released, refcount 1
[1647194637.960347] [t94:259530:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c4 apid 220003f5ca is not released, refcount 1
[1647194637.960351] [t94:259530:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c7 apid 200003f5ca is not released, refcount 1
[1647194637.960355] [t94:259530:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c6 apid 210003f5ca is not released, refcount 1
[1647194637.960359] [t94:259530:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c9 apid 230003f5ca is not released, refcount 1
[1647194637.960364] [t94:259530:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c8 apid 20003f5ca is not released, refcount 1
[1647194637.960368] [t94:259530:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5cb apid 240003f5ca is not released, refcount 1
[1647194637.960372] [t94:259530:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5ca apid 10003f5ca is not released, refcount 1
[1647194637.960376] [t94:259530:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5cd apid 30003f5ca is not released, refcount 1
[1647194637.960380] [t94:259530:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5cc apid 60003f5ca is not released, refcount 1
[1647194637.960384] [t94:259530:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5cf apid 40003f5ca is not released, refcount 1
[1647194637.960388] [t94:259530:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5ce apid 50003f5ca is not released, refcount 1
[1647194637.960393] [t94:259530:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5d0 apid 70003f5ca is not released, refcount 1
[1647194637.960397] [t94:259530:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5ad apid 80003f5ca is not released, refcount 1
[1647194637.960401] [t94:259530:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5af apid 90003f5ca is not released, refcount 1
[1647194637.960405] [t94:259530:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5ae apid a0003f5ca is not released, refcount 1
[1647194637.960410] [t94:259530:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b1 apid d0003f5ca is not released, refcount 1
[1647194637.960416] [t94:259530:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b0 apid e0003f5ca is not released, refcount 1
[1647194637.960420] [t94:259530:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b3 apid b0003f5ca is not released, refcount 1
[1647194637.960424] [t94:259530:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b2 apid c0003f5ca is not released, refcount 1
[1647194637.960429] [t94:259530:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b5 apid 110003f5ca is not released, refcount 1
[1647194637.960434] [t94:259530:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b4 apid 120003f5ca is not released, refcount 1
[1647194637.960439] [t94:259530:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b7 apid 160003f5ca is not released, refcount 1
[1647194637.960443] [t94:259530:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b6 apid 100003f5ca is not released, refcount 1
[1647194637.960447] [t94:259530:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b9 apid 130003f5ca is not released, refcount 1
[1647194637.960452] [t94:259530:0] mm_xpmemforrtl: error (78): process killed (SIGTERM)
Image PC Routine Line Source
nwchem 000000000490EB1B for__signal_handl Unknown Unknown
libc-2.17.so 00002BA977A07400 Unknown Unknown Unknown
libpthread-2.17.s 00002BA975204A33 pthread_cond_wait Unknown Unknown
mca_pmix_pmix3x.s 00002BA97DC2E3D8 OPAL_MCA_PMIX3X_P Unknown Unknown
mca_pmix_pmix3x.s 00002BA97DBF8365 pmix3x_abort Unknown Unknown
mca_ess_pmi.so 00002BA97D5C2190 Unknown Unknown Unknown
libopen-rte.so.40 00002BA9780083A4 orte_errmgr_base_ Unknown Unknown
mca_errmgr_defaul 00002BA989013658 Unknown Unknown Unknown
libmpi.so.40.20.5 00002BA975E1C944 ompi_mpi_abort Unknown Unknown
nwchem 00000000047084AD Unknown Unknown Unknown
nwchem 000000000470E409 Unknown Unknown Unknown
nwchem 000000000470EF55 Unknown Unknown Unknown
nwchem 000000000470E45B Unknown Unknown Unknown
nwchem 000000000465C20E Unknown Unknown Unknown
nwchem 000000000460D34E Unknown Unknown Unknown
nwchem 0000000000F1B947 Unknown Unknown Unknown
nwchem 0000000000434501 Unknown Unknown Unknown
nwchem 0000000000433FC8 Unknown Unknown Unknown
nwchem 000000000042399D Unknown Unknown Unknown
nwchem 000000000041B55E Unknown Unknown Unknown
nwchem 000000000041B062 Unknown Unknown Unknown
libc-2.17.so 00002BA9779F3555 __libc_start_main Unknown Unknown
nwchem 000000000041AF69 Unknown Unknown Unknown
[1647194637.977621] [t94:259524:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c1 apid 1e0003f5c4 is not released, refcount 1
[1647194637.977635] [t94:259524:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c0 apid 1b0003f5c4 is not released, refcount 1
[1647194637.977640] [t94:259524:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c3 apid 1f0003f5c4 is not released, refcount 1
[1647194637.977644] [t94:259524:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c2 apid 200003f5c4 is not released, refcount 1
[1647194637.977649] [t94:259524:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c5 apid 220003f5c4 is not released, refcount 1
[1647194637.977654] [t94:259524:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c4 apid 10003f5c4 is not released, refcount 1
[1647194637.977658] [t94:259524:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c7 apid 230003f5c4 is not released, refcount 1
[1647194637.977662] [t94:259524:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c6 apid 240003f5c4 is not released, refcount 1
[1647194637.977666] [t94:259524:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c9 apid 20003f5c4 is not released, refcount 1
[1647194637.977670] [t94:259524:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c8 apid 50003f5c4 is not released, refcount 1
[1647194637.977674] [t94:259524:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5cb apid 30003f5c4 is not released, refcount 1
[1647194637.977678] [t94:259524:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5ca apid 40003f5c4 is not released, refcount 1
[1647194637.977682] [t94:259524:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5cd apid 60003f5c4 is not released, refcount 1
[1647194637.977685] [t94:259524:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5cc apid 90003f5c4 is not released, refcount 1
[1647194637.977689] [t94:259524:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5cf apid 70003f5c4 is not released, refcount 1
[1647194637.977693] [t94:259524:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5ce apid 80003f5c4 is not released, refcount 1
[1647194637.977697] [t94:259524:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5d0 apid a0003f5c4 is not released, refcount 1
[1647194637.977704] [t94:259524:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5ad apid b0003f5c4 is not released, refcount 1
[1647194637.977708] [t94:259524:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5af apid c0003f5c4 is not released, refcount 1
[1647194637.977712] [t94:259524:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5ae apid d0003f5c4 is not released, refcount 1
[1647194637.977716] [t94:259524:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b1 apid 100003f5c4 is not released, refcount 1
[1647194637.977720] [t94:259524:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b0 apid 110003f5c4 is not released, refcount 1
[1647194637.977724] [t94:259524:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b3 apid e0003f5c4 is not released, refcount 1
[1647194637.977729] [t94:259524:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b2 apid f0003f5c4 is not released, refcount 1
[1647194637.977733] [t94:259524:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b5 apid 140003f5c4 is not released, refcount 1
[1647194637.977737] [t94:259524:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b4 apid 150003f5c4 is not released, refcount 1
[1647194637.977741] [t94:259524:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b7 apid 190003f5c4 is not released, refcount 1
[1647194637.977745] [t94:259524:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b6 apid 130003f5c4 is not released, refcount 1
[1647194637.977749] [t94:259524:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b9 apid 160003f5c4 is not released, refcount 1
[1647194637.977754] [t94:259524:0] mm_xpmem.forrtl: error (78): process killed (SIGTERM)
Image PC Routine Line Source
nwchem 000000000490EB1B for__signal_handl Unknown Unknown
libc-2.17.so 00002B399B6C3400 Unknown Unknown Unknown
libpthread-2.17.s 00002B3998EC0A33 pthread_cond_wait Unknown Unknown
mca_pmix_pmix3x.s 00002B39A18EA3D8 OPAL_MCA_PMIX3X_P Unknown Unknown
mca_pmix_pmix3x.s 00002B39A18B4365 pmix3x_abort Unknown Unknown
mca_ess_pmi.so 00002B39A127E190 Unknown Unknown Unknown
libopen-rte.so.40 00002B399BCC43A4 orte_errmgr_base_ Unknown Unknown
mca_errmgr_defaul 00002B39ACC0A658 Unknown Unknown Unknown
libmpi.so.40.20.5 00002B3999AD8944 ompi_mpi_abort Unknown Unknown
nwchem 00000000047084AD Unknown Unknown Unknown
nwchem 000000000470E409 Unknown Unknown Unknown
nwchem 000000000470EF55 Unknown Unknown Unknown
nwchem 000000000470E45B Unknown Unknown Unknown
nwchem 000000000465C20E Unknown Unknown Unknown
nwchem 000000000460D34E Unknown Unknown Unknown
nwchem 0000000000F1B947 Unknown Unknown Unknown
nwchem 0000000000434501 Unknown Unknown Unknown
nwchem 0000000000433FC8 Unknown Unknown Unknown
nwchem 000000000042399D Unknown Unknown Unknown
nwchem 000000000041B55E Unknown Unknown Unknown
nwchem 000000000041B062 Unknown Unknown Unknown
libc-2.17.so 00002B399B6AF555 __libc_start_main Unknown Unknown
nwchem 000000000041AF69 Unknown Unknown Unknown
[1647194637.939055] [t94:259526:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c1 apid 1f0003f5c6 is not released, refcount 1
[1647194637.939073] [t94:259526:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c0 apid 1c0003f5c6 is not released, refcount 1
[1647194637.939079] [t94:259526:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c3 apid 200003f5c6 is not released, refcount 1
[1647194637.939083] [t94:259526:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c2 apid 210003f5c6 is not released, refcount 1
[1647194637.939087] [t94:259526:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c5 apid 230003f5c6 is not released, refcount 1
[1647194637.939091] [t94:259526:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c4 apid 20003f5c6 is not released, refcount 1
[1647194637.939095] [t94:259526:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c7 apid 240003f5c6 is not released, refcount 1
[1647194637.939100] [t94:259526:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c6 apid 10003f5c6 is not released, refcount 1
[1647194637.939104] [t94:259526:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c9 apid 30003f5c6 is not released, refcount 1
[1647194637.939108] [t94:259526:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c8 apid 60003f5c6 is not released, refcount 1
[1647194637.939112] [t94:259526:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5cb apid 40003f5c6 is not released, refcount 1
[1647194637.939116] [t94:259526:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5ca apid 50003f5c6 is not released, refcount 1
[1647194637.939120] [t94:259526:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5cd apid 70003f5c6 is not released, refcount 1
[1647194637.939124] [t94:259526:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5cc apid a0003f5c6 is not released, refcount 1
[1647194637.939128] [t94:259526:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5cf apid 80003f5c6 is not released, refcount 1
[1647194637.939132] [t94:259526:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5ce apid 90003f5c6 is not released, refcount 1
[1647194637.939136] [t94:259526:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5d0 apid b0003f5c6 is not released, refcount 1
[1647194637.939140] [t94:259526:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5ad apid c0003f5c6 is not released, refcount 1
[1647194637.939145] [t94:259526:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5af apid d0003f5c6 is not released, refcount 1
[1647194637.939149] [t94:259526:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5ae apid e0003f5c6 is not released, refcount 1
[1647194637.939153] [t94:259526:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b1 apid 110003f5c6 is not released, refcount 1
[1647194637.939157] [t94:259526:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b0 apid 120003f5c6 is not released, refcount 1
[1647194637.939161] [t94:259526:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b3 apid f0003f5c6 is not released, refcount 1
[1647194637.939165] [t94:259526:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b2 apid 100003f5c6 is not released, refcount 1
[1647194637.939169] [t94:259526:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b5 apid 150003f5c6 is not released, refcount 1
[1647194637.939173] [t94:259526:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b4 apid 160003f5c6 is not released, refcount 1
[1647194637.939177] [t94:259526:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b7 apid 1a0003f5c6 is not released, refcount 1
[1647194637.939181] [t94:259526:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b6 apid 140003f5c6 is not released, refcount 1
[1647194637.939185] [t94:259526:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b9 apid 170003f5c6 is not released, refcount 1
[1647194637.939189] [t94:259526:0] mm_xpmem.forrtl: error (78): process killed (SIGTERM)
Image PC Routine Line Source
nwchem 000000000490EB1B for__signal_handl Unknown Unknown
libc-2.17.so 00002B90B6E2A400 Unknown Unknown Unknown
libpthread-2.17.s 00002B90B462AE9D __nanosleep Unknown Unknown
libopen-rte.so.40 00002B90B7407BC4 orte_show_help_no Unknown Unknown
libopen-rte.so.40 00002B90B7407905 orte_show_help Unknown Unknown
libmpi.so.40.20.5 00002B90B52522C4 MPI_Abort Unknown Unknown
nwchem 00000000047084AD Unknown Unknown Unknown
nwchem 000000000470E409 Unknown Unknown Unknown
nwchem 000000000470EF55 Unknown Unknown Unknown
nwchem 000000000470E45B Unknown Unknown Unknown
nwchem 000000000465C20E Unknown Unknown Unknown
nwchem 000000000460D34E Unknown Unknown Unknown
nwchem 0000000000F1B947 Unknown Unknown Unknown
nwchem 0000000000434501 Unknown Unknown Unknown
nwchem 0000000000433FC8 Unknown Unknown Unknown
nwchem 000000000042399D Unknown Unknown Unknown
nwchem 000000000041B55E Unknown Unknown Unknown
nwchem 000000000041B062 Unknown Unknown Unknown
libc-2.17.so 00002B90B6E16555 __libc_start_main Unknown Unknown
nwchem 000000000041AF69 Unknown Unknown Unknown
[1647194638.026157] [t94:259502:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c1 apid 120003f5ae is not released, refcount 1
[1647194638.026173] [t94:259502:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c0 apid f0003f5ae is not released, refcount 1
[1647194638.026179] [t94:259502:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c3 apid 130003f5ae is not released, refcount 1
[1647194638.026183] [t94:259502:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c2 apid 140003f5ae is not released, refcount 1
[1647194638.026188] [t94:259502:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c5 apid 160003f5ae is not released, refcount 1
[1647194638.026192] [t94:259502:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c4 apid 190003f5ae is not released, refcount 1
[1647194638.026196] [t94:259502:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c7 apid 170003f5ae is not released, refcount 1
[1647194638.026199] [t94:259502:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c6 apid 180003f5ae is not released, refcount 1
[1647194638.026203] [t94:259502:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c9 apid 1a0003f5ae is not released, refcount 1
[1647194638.026207] [t94:259502:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c8 apid 1d0003f5ae is not released, refcount 1
[1647194638.026211] [t94:259502:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5cb apid 1b0003f5ae is not released, refcount 1
[1647194638.026215] [t94:259502:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5ca apid 1c0003f5ae is not released, refcount 1
[1647194638.026219] [t94:259502:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5cd apid 1e0003f5ae is not released, refcount 1
[1647194638.026223] [t94:259502:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5cc apid 210003f5ae is not released, refcount 1
[1647194638.026227] [t94:259502:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5cf apid 1f0003f5ae is not released, refcount 1
[1647194638.026231] [t94:259502:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5ce apid 200003f5ae is not released, refcount 1
[1647194638.026236] [t94:259502:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5d0 apid 220003f5ae is not released, refcount 1
[1647194638.026240] [t94:259502:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5ad apid 230003f5ae is not released, refcount 1
[1647194638.026243] [t94:259502:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5af apid 240003f5ae is not released, refcount 1
[1647194638.026247] [t94:259502:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5ae apid 10003f5ae is not released, refcount 1
[1647194638.026251] [t94:259502:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b1 apid 40003f5ae is not released, refcount 1
[1647194638.026256] [t94:259502:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b0 apid 50003f5ae is not released, refcount 1
[1647194638.026260] [t94:259502:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b3 apid 20003f5ae is not released, refcount 1
[1647194638.026264] [t94:259502:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b2 apid 30003f5ae is not released, refcount 1
[1647194638.026269] [t94:259502:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b5 apid 80003f5ae is not released, refcount 1
[1647194638.026273] [t94:259502:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b4 apid 90003f5ae is not released, refcount 1
[1647194638.026277] [t94:259502:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b7 apid d0003f5ae is not released, refcount 1
[1647194638.026281] [t94:259502:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b6 apid 70003f5ae is not released, refcount 1
[1647194638.026284] [t94:259502:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b9 apid a0003f5ae is not released, refcount 1
[1647194638.026289] [t94:259502:0] mm_xpforrtl: error (78): process killed (SIGTERM)
Image PC Routine Line Source
nwchem 000000000490EB1B for__signal_handl Unknown Unknown
libc-2.17.so 00002B5533D87400 Unknown Unknown Unknown
libpthread-2.17.s 00002B5531584A33 pthread_cond_wait Unknown Unknown
mca_pmix_pmix3x.s 00002B5539FAE3D8 OPAL_MCA_PMIX3X_P Unknown Unknown
mca_pmix_pmix3x.s 00002B5539F78365 pmix3x_abort Unknown Unknown
mca_ess_pmi.so 00002B5539942190 Unknown Unknown Unknown
libopen-rte.so.40 00002B55343883A4 orte_errmgr_base_ Unknown Unknown
mca_errmgr_defaul 00002B5541418658 Unknown Unknown Unknown
libmpi.so.40.20.5 00002B553219C944 ompi_mpi_abort Unknown Unknown
nwchem 00000000047084AD Unknown Unknown Unknown
nwchem 000000000470E409 Unknown Unknown Unknown
nwchem 000000000470EF55 Unknown Unknown Unknown
nwchem 000000000470E45B Unknown Unknown Unknown
nwchem 000000000465C20E Unknown Unknown Unknown
nwchem 000000000460D34E Unknown Unknown Unknown
nwchem 0000000000F1B947 Unknown Unknown Unknown
nwchem 0000000000434501 Unknown Unknown Unknown
nwchem 0000000000433FC8 Unknown Unknown Unknown
nwchem 000000000042399D Unknown Unknown Unknown
nwchem 000000000041B55E Unknown Unknown Unknown
nwchem 000000000041B062 Unknown Unknown Unknown
libc-2.17.so 00002B5533D73555 __libc_start_main Unknown Unknown
nwchem 000000000041AF69 Unknown Unknown Unknown
[1647194637.973388] [t94:259535:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c1 apid 180003f5cf is not released, refcount 1
[1647194637.973401] [t94:259535:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c0 apid 150003f5cf is not released, refcount 1
[1647194637.973407] [t94:259535:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c3 apid 190003f5cf is not released, refcount 1
[1647194637.973411] [t94:259535:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c2 apid 1a0003f5cf is not released, refcount 1
[1647194637.973415] [t94:259535:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c5 apid 1c0003f5cf is not released, refcount 1
[1647194637.973419] [t94:259535:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c4 apid 1f0003f5cf is not released, refcount 1
[1647194637.973423] [t94:259535:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c7 apid 1d0003f5cf is not released, refcount 1
[1647194637.973427] [t94:259535:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c6 apid 1e0003f5cf is not released, refcount 1
[1647194637.973431] [t94:259535:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c9 apid 200003f5cf is not released, refcount 1
[1647194637.973435] [t94:259535:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c8 apid 230003f5cf is not released, refcount 1
[1647194637.973439] [t94:259535:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5cb apid 210003f5cf is not released, refcount 1
[1647194637.973443] [t94:259535:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5ca apid 220003f5cf is not released, refcount 1
[1647194637.973446] [t94:259535:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5cd apid 240003f5cf is not released, refcount 1
[1647194637.973450] [t94:259535:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5cc apid 30003f5cf is not released, refcount 1
[1647194637.973454] [t94:259535:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5cf apid 10003f5cf is not released, refcount 1
[1647194637.973458] [t94:259535:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5ce apid 20003f5cf is not released, refcount 1
[1647194637.973462] [t94:259535:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5d0 apid 40003f5cf is not released, refcount 1
[1647194637.973466] [t94:259535:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5ad apid 50003f5cf is not released, refcount 1
[1647194637.973470] [t94:259535:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5af apid 60003f5cf is not released, refcount 1
[1647194637.973474] [t94:259535:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5ae apid 70003f5cf is not released, refcount 1
[1647194637.973478] [t94:259535:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b1 apid a0003f5cf is not released, refcount 1
[1647194637.973482] [t94:259535:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b0 apid b0003f5cf is not released, refcount 1
[1647194637.973485] [t94:259535:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b3 apid 80003f5cf is not released, refcount 1
[1647194637.973489] [t94:259535:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b2 apid 90003f5cf is not released, refcount 1
[1647194637.973493] [t94:259535:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b5 apid e0003f5cf is not released, refcount 1
[1647194637.973497] [t94:259535:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b4 apid f0003f5cf is not released, refcount 1
[1647194637.973501] [t94:259535:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b7 apid 130003f5cf is not released, refcount 1
[1647194637.973505] [t94:259535:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b6 apid d0003f5cf is not released, refcount 1
[1647194637.973509] [t94:259535:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b9 apid 100003f5cf is not released, refcount 1
[1647194637.973513] [t94:259535:0] mm_xpmemforrtl: error (78): process killed (SIGTERM)
Image PC Routine Line Source
nwchem 000000000490EB1B for__signal_handl Unknown Unknown
libc-2.17.so 00002B1D529B4400 Unknown Unknown Unknown
libpthread-2.17.s 00002B1D501B4E9D __nanosleep Unknown Unknown
libopen-rte.so.40 00002B1D52F91BC4 orte_show_help_no Unknown Unknown
libopen-rte.so.40 00002B1D52F91905 orte_show_help Unknown Unknown
libmpi.so.40.20.5 00002B1D50DDC2C4 MPI_Abort Unknown Unknown
nwchem 00000000047084AD Unknown Unknown Unknown
nwchem 000000000470E409 Unknown Unknown Unknown
nwchem 000000000470EF55 Unknown Unknown Unknown
nwchem 000000000470E45B Unknown Unknown Unknown
nwchem 000000000465C20E Unknown Unknown Unknown
nwchem 000000000460D34E Unknown Unknown Unknown
nwchem 0000000000F1B947 Unknown Unknown Unknown
nwchem 0000000000434501 Unknown Unknown Unknown
nwchem 0000000000433FC8 Unknown Unknown Unknown
nwchem 000000000042399D Unknown Unknown Unknown
nwchem 000000000041B55E Unknown Unknown Unknown
nwchem 000000000041B062 Unknown Unknown Unknown
libc-2.17.so 00002B1D529A0555 __libc_start_main Unknown Unknown
nwchem 000000000041AF69 Unknown Unknown Unknown
[1647194637.993354] [t94:259510:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c1 apid c0003f5b6 is not released, refcount 1
[1647194637.993371] [t94:259510:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c0 apid 90003f5b6 is not released, refcount 1
[1647194637.993376] [t94:259510:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c3 apid d0003f5b6 is not released, refcount 1
[1647194637.993380] [t94:259510:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c2 apid e0003f5b6 is not released, refcount 1
[1647194637.993384] [t94:259510:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c5 apid 100003f5b6 is not released, refcount 1
[1647194637.993388] [t94:259510:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c4 apid 130003f5b6 is not released, refcount 1
[1647194637.993394] [t94:259510:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c7 apid 110003f5b6 is not released, refcount 1
[1647194637.993399] [t94:259510:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c6 apid 120003f5b6 is not released, refcount 1
[1647194637.993403] [t94:259510:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c9 apid 140003f5b6 is not released, refcount 1
[1647194637.993407] [t94:259510:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c8 apid 170003f5b6 is not released, refcount 1
[1647194637.993410] [t94:259510:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5cb apid 150003f5b6 is not released, refcount 1
[1647194637.993414] [t94:259510:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5ca apid 160003f5b6 is not released, refcount 1
[1647194637.993421] [t94:259510:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5cd apid 180003f5b6 is not released, refcount 1
[1647194637.993426] [t94:259510:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5cc apid 1b0003f5b6 is not released, refcount 1
[1647194637.993430] [t94:259510:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5cf apid 190003f5b6 is not released, refcount 1
[1647194637.993434] [t94:259510:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5ce apid 1a0003f5b6 is not released, refcount 1
[1647194637.993438] [t94:259510:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5d0 apid 1c0003f5b6 is not released, refcount 1
[1647194637.993445] [t94:259510:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5ad apid 1d0003f5b6 is not released, refcount 1
[1647194637.993450] [t94:259510:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5af apid 1e0003f5b6 is not released, refcount 1
[1647194637.993454] [t94:259510:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5ae apid 1f0003f5b6 is not released, refcount 1
[1647194637.993458] [t94:259510:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b1 apid 220003f5b6 is not released, refcount 1
[1647194637.993462] [t94:259510:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b0 apid 230003f5b6 is not released, refcount 1
[1647194637.993466] [t94:259510:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b3 apid 200003f5b6 is not released, refcount 1
[1647194637.993473] [t94:259510:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b2 apid 210003f5b6 is not released, refcount 1
[1647194637.993477] [t94:259510:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b5 apid 20003f5b6 is not released, refcount 1
[1647194637.993481] [t94:259510:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b4 apid 30003f5b6 is not released, refcount 1
[1647194637.993485] [t94:259510:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b7 apid 70003f5b6 is not released, refcount 1
[1647194637.993489] [t94:259510:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b6 apid 10003f5b6 is not released, refcount 1
[1647194637.993493] [t94:259510:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b9 apid 40003f5b6 is not released, refcount 1
[1647194637.993497] [t94:259510:0] mm_forrtl: error (78): process killed (SIGTERM)
Image PC Routine Line Source
nwchem 000000000490EB1B for__signal_handl Unknown Unknown
libc-2.17.so 00002B23DB24C400 Unknown Unknown Unknown
libpthread-2.17.s 00002B23D8A49A33 pthread_cond_wait Unknown Unknown
mca_pmix_pmix3x.s 00002B23E14733D8 OPAL_MCA_PMIX3X_P Unknown Unknown
mca_pmix_pmix3x.s 00002B23E143D365 pmix3x_abort Unknown Unknown
mca_ess_pmi.so 00002B23E0E07190 Unknown Unknown Unknown
libopen-rte.so.40 00002B23DB84D3A4 orte_errmgr_base_ Unknown Unknown
mca_errmgr_defaul 00002B23EC813658 Unknown Unknown Unknown
libmpi.so.40.20.5 00002B23D9661944 ompi_mpi_abort Unknown Unknown
nwchem 00000000047084AD Unknown Unknown Unknown
nwchem 000000000470E409 Unknown Unknown Unknown
nwchem 000000000470EF55 Unknown Unknown Unknown
nwchem 000000000470E45B Unknown Unknown Unknown
nwchem 000000000465C20E Unknown Unknown Unknown
nwchem 000000000460D34E Unknown Unknown Unknown
nwchem 0000000000F1B947 Unknown Unknown Unknown
nwchem 0000000000434501 Unknown Unknown Unknown
nwchem 0000000000433FC8 Unknown Unknown Unknown
nwchem 000000000042399D Unknown Unknown Unknown
nwchem 000000000041B55E Unknown Unknown Unknown
nwchem 000000000041B062 Unknown Unknown Unknown
libc-2.17.so 00002B23DB238555 __libc_start_main Unknown Unknown
nwchem 000000000041AF69 Unknown Unknown Unknown
[1647194637.989540] [t94:259520:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c1 apid 40003f5c0 is not released, refcount 1
[1647194637.989554] [t94:259520:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c0 apid 10003f5c0 is not released, refcount 1
[1647194637.989558] [t94:259520:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c3 apid 50003f5c0 is not released, refcount 1
[1647194637.989562] [t94:259520:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c2 apid 60003f5c0 is not released, refcount 1
[1647194637.989566] [t94:259520:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c5 apid 80003f5c0 is not released, refcount 1
[1647194637.989571] [t94:259520:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c4 apid b0003f5c0 is not released, refcount 1
[1647194637.989574] [t94:259520:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c7 apid 90003f5c0 is not released, refcount 1
[1647194637.989578] [t94:259520:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c6 apid a0003f5c0 is not released, refcount 1
[1647194637.989582] [t94:259520:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c9 apid c0003f5c0 is not released, refcount 1
[1647194637.989586] [t94:259520:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c8 apid f0003f5c0 is not released, refcount 1
[1647194637.989590] [t94:259520:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5cb apid d0003f5c0 is not released, refcount 1
[1647194637.989594] [t94:259520:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5ca apid e0003f5c0 is not released, refcount 1
[1647194637.989597] [t94:259520:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5cd apid 100003f5c0 is not released, refcount 1
[1647194637.989602] [t94:259520:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5cc apid 130003f5c0 is not released, refcount 1
[1647194637.989606] [t94:259520:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5cf apid 110003f5c0 is not released, refcount 1
[1647194637.989610] [t94:259520:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5ce apid 120003f5c0 is not released, refcount 1
[1647194637.989614] [t94:259520:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5d0 apid 140003f5c0 is not released, refcount 1
[1647194637.989618] [t94:259520:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5ad apid 150003f5c0 is not released, refcount 1
[1647194637.989621] [t94:259520:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5af apid 160003f5c0 is not released, refcount 1
[1647194637.989625] [t94:259520:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5ae apid 170003f5c0 is not released, refcount 1
[1647194637.989629] [t94:259520:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b1 apid 1a0003f5c0 is not released, refcount 1
[1647194637.989633] [t94:259520:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b0 apid 1b0003f5c0 is not released, refcount 1
[1647194637.989637] [t94:259520:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b3 apid 180003f5c0 is not released, refcount 1
[1647194637.989641] [t94:259520:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b2 apid 190003f5c0 is not released, refcount 1
[1647194637.989645] [t94:259520:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b5 apid 1e0003f5c0 is not released, refcount 1
[1647194637.989649] [t94:259520:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b4 apid 1f0003f5c0 is not released, refcount 1
[1647194637.989652] [t94:259520:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b7 apid 230003f5c0 is not released, refcount 1
[1647194637.989656] [t94:259520:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b6 apid 1d0003f5c0 is not released, refcount 1
[1647194637.989660] [t94:259520:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b9 apid 200003f5c0 is not released, refcount 1
[1647194637.989665] [t94:259520:0] mm_xpmforrtl: error (78): process killed (SIGTERM)
Image PC Routine Line Source
nwchem 000000000490EB1B for__signal_handl Unknown Unknown
libc-2.17.so 00002B7D6920C400 Unknown Unknown Unknown
libpthread-2.17.s 00002B7D66A09A33 pthread_cond_wait Unknown Unknown
mca_pmix_pmix3x.s 00002B7D6F4333D8 OPAL_MCA_PMIX3X_P Unknown Unknown
mca_pmix_pmix3x.s 00002B7D6F3FD365 pmix3x_abort Unknown Unknown
mca_ess_pmi.so 00002B7D6EDC7190 Unknown Unknown Unknown
libopen-rte.so.40 00002B7D6980D3A4 orte_errmgr_base_ Unknown Unknown
mca_errmgr_defaul 00002B7D76874658 Unknown Unknown Unknown
libmpi.so.40.20.5 00002B7D67621944 ompi_mpi_abort Unknown Unknown
nwchem 00000000047084AD Unknown Unknown Unknown
nwchem 000000000470E409 Unknown Unknown Unknown
nwchem 000000000470EF55 Unknown Unknown Unknown
nwchem 000000000470E45B Unknown Unknown Unknown
nwchem 000000000465C20E Unknown Unknown Unknown
nwchem 000000000460D34E Unknown Unknown Unknown
nwchem 0000000000F1B947 Unknown Unknown Unknown
nwchem 0000000000434501 Unknown Unknown Unknown
nwchem 0000000000433FC8 Unknown Unknown Unknown
nwchem 000000000042399D Unknown Unknown Unknown
nwchem 000000000041B55E Unknown Unknown Unknown
nwchem 000000000041B062 Unknown Unknown Unknown
libc-2.17.so 00002B7D691F8555 __libc_start_main Unknown Unknown
nwchem 000000000041AF69 Unknown Unknown Unknown
[1647194637.993340] [t94:259531:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c1 apid 1c0003f5cb is not released, refcount 1
[1647194637.993354] [t94:259531:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c0 apid 190003f5cb is not released, refcount 1
[1647194637.993359] [t94:259531:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c3 apid 1d0003f5cb is not released, refcount 1
[1647194637.993363] [t94:259531:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c2 apid 1e0003f5cb is not released, refcount 1
[1647194637.993367] [t94:259531:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c5 apid 200003f5cb is not released, refcount 1
[1647194637.993370] [t94:259531:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c4 apid 230003f5cb is not released, refcount 1
[1647194637.993377] [t94:259531:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c7 apid 210003f5cb is not released, refcount 1
[1647194637.993381] [t94:259531:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c6 apid 220003f5cb is not released, refcount 1
[1647194637.993385] [t94:259531:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c9 apid 240003f5cb is not released, refcount 1
[1647194637.993389] [t94:259531:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c8 apid 30003f5cb is not released, refcount 1
[1647194637.993393] [t94:259531:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5cb apid 10003f5cb is not released, refcount 1
[1647194637.993400] [t94:259531:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5ca apid 20003f5cb is not released, refcount 1
[1647194637.993404] [t94:259531:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5cd apid 40003f5cb is not released, refcount 1
[1647194637.993408] [t94:259531:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5cc apid 70003f5cb is not released, refcount 1
[1647194637.993412] [t94:259531:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5cf apid 50003f5cb is not released, refcount 1
[1647194637.993416] [t94:259531:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5ce apid 60003f5cb is not released, refcount 1
[1647194637.993420] [t94:259531:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5d0 apid 80003f5cb is not released, refcount 1
[1647194637.993424] [t94:259531:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5ad apid 90003f5cb is not released, refcount 1
[1647194637.993430] [t94:259531:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5af apid a0003f5cb is not released, refcount 1
[1647194637.993434] [t94:259531:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5ae apid b0003f5cb is not released, refcount 1
[1647194637.993438] [t94:259531:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b1 apid e0003f5cb is not released, refcount 1
[1647194637.993442] [t94:259531:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b0 apid f0003f5cb is not released, refcount 1
[1647194637.993449] [t94:259531:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b3 apid c0003f5cb is not released, refcount 1
[1647194637.993453] [t94:259531:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b2 apid d0003f5cb is not released, refcount 1
[1647194637.993457] [t94:259531:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b5 apid 120003f5cb is not released, refcount 1
[1647194637.993461] [t94:259531:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b4 apid 130003f5cb is not released, refcount 1
[1647194637.993465] [t94:259531:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b7 apid 170003f5cb is not released, refcount 1
[1647194637.993469] [t94:259531:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b6 apid 110003f5cb is not released, refcount 1
[1647194637.993473] [t94:259531:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b9 apid 140003f5cb is not released, refcount 1
[1647194637.993480] [t94:259531:0] mm_xpmem.forrtl: error (78): process killed (SIGTERM)
Image PC Routine Line Source
nwchem 000000000490EB1B for__signal_handl Unknown Unknown
libc-2.17.so 00002B3F97A8F400 Unknown Unknown Unknown
libpthread-2.17.s 00002B3F9528FE9D __nanosleep Unknown Unknown
libopen-rte.so.40 00002B3F9806CBC4 orte_show_help_no Unknown Unknown
libopen-rte.so.40 00002B3F9806C905 orte_show_help Unknown Unknown
libmpi.so.40.20.5 00002B3F95EB72C4 MPI_Abort Unknown Unknown
nwchem 00000000047084AD Unknown Unknown Unknown
nwchem 000000000470E409 Unknown Unknown Unknown
nwchem 000000000470EF55 Unknown Unknown Unknown
nwchem 000000000470E45B Unknown Unknown Unknown
nwchem 000000000465C20E Unknown Unknown Unknown
nwchem 000000000460D34E Unknown Unknown Unknown
nwchem 0000000000F1B947 Unknown Unknown Unknown
nwchem 0000000000434501 Unknown Unknown Unknown
nwchem 0000000000433FC8 Unknown Unknown Unknown
nwchem 000000000042399D Unknown Unknown Unknown
nwchem 000000000041B55E Unknown Unknown Unknown
nwchem 000000000041B062 Unknown Unknown Unknown
libc-2.17.so 00002B3F97A7B555 __libc_start_main Unknown Unknown
nwchem 000000000041AF69 Unknown Unknown Unknown
[1647194637.956096] [t94:259523:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c1 apid 240003f5c3 is not released, refcount 1
[1647194637.956111] [t94:259523:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c0 apid 210003f5c3 is not released, refcount 1
[1647194637.956116] [t94:259523:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c3 apid 10003f5c3 is not released, refcount 1
[1647194637.956120] [t94:259523:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c2 apid 20003f5c3 is not released, refcount 1
[1647194637.956124] [t94:259523:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c5 apid 40003f5c3 is not released, refcount 1
[1647194637.956128] [t94:259523:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c4 apid 70003f5c3 is not released, refcount 1
[1647194637.956132] [t94:259523:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c7 apid 50003f5c3 is not released, refcount 1
[1647194637.956137] [t94:259523:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c6 apid 60003f5c3 is not released, refcount 1
[1647194637.956141] [t94:259523:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c9 apid 80003f5c3 is not released, refcount 1
[1647194637.956145] [t94:259523:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c8 apid b0003f5c3 is not released, refcount 1
[1647194637.956149] [t94:259523:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5cb apid 90003f5c3 is not released, refcount 1
[1647194637.956152] [t94:259523:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5ca apid a0003f5c3 is not released, refcount 1
[1647194637.956160] [t94:259523:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5cd apid c0003f5c3 is not released, refcount 1
[1647194637.956164] [t94:259523:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5cc apid f0003f5c3 is not released, refcount 1
[1647194637.956168] [t94:259523:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5cf apid d0003f5c3 is not released, refcount 1
[1647194637.956173] [t94:259523:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5ce apid e0003f5c3 is not released, refcount 1
[1647194637.956177] [t94:259523:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5d0 apid 100003f5c3 is not released, refcount 1
[1647194637.956181] [t94:259523:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5ad apid 110003f5c3 is not released, refcount 1
[1647194637.956185] [t94:259523:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5af apid 120003f5c3 is not released, refcount 1
[1647194637.956189] [t94:259523:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5ae apid 130003f5c3 is not released, refcount 1
[1647194637.956193] [t94:259523:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b1 apid 160003f5c3 is not released, refcount 1
[1647194637.956197] [t94:259523:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b0 apid 170003f5c3 is not released, refcount 1
[1647194637.956202] [t94:259523:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b3 apid 140003f5c3 is not released, refcount 1
[1647194637.956206] [t94:259523:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b2 apid 150003f5c3 is not released, refcount 1
[1647194637.956210] [t94:259523:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b5 apid 1a0003f5c3 is not released, refcount 1
[1647194637.956214] [t94:259523:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b4 apid 1b0003f5c3 is not released, refcount 1
[1647194637.956218] [t94:259523:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b7 apid 1f0003f5c3 is not released, refcount 1
[1647194637.956229] [t94:259523:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b6 apid 190003f5c3 is not released, refcount 1
[1647194637.956233] [t94:259523:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b9 apid 1c0003f5c3 is not released, refcount 1
[1647194637.956238] [t94:259523:0] mm_xpmemforrtl: error (78): process killed (SIGTERM)
Image PC Routine Line Source
nwchem 000000000490EB1B for__signal_handl Unknown Unknown
libc-2.17.so 00002B09C32BA400 Unknown Unknown Unknown
libpthread-2.17.s 00002B09C0ABAE9D __nanosleep Unknown Unknown
libopen-rte.so.40 00002B09C3897BC4 orte_show_help_no Unknown Unknown
libopen-rte.so.40 00002B09C3897905 orte_show_help Unknown Unknown
libmpi.so.40.20.5 00002B09C16E22C4 MPI_Abort Unknown Unknown
nwchem 00000000047084AD Unknown Unknown Unknown
nwchem 000000000470E409 Unknown Unknown Unknown
nwchem 000000000470EF55 Unknown Unknown Unknown
nwchem 000000000470E45B Unknown Unknown Unknown
nwchem 000000000465C20E Unknown Unknown Unknown
nwchem 000000000460D34E Unknown Unknown Unknown
nwchem 0000000000F1B947 Unknown Unknown Unknown
nwchem 0000000000434501 Unknown Unknown Unknown
nwchem 0000000000433FC8 Unknown Unknown Unknown
nwchem 000000000042399D Unknown Unknown Unknown
nwchem 000000000041B55E Unknown Unknown Unknown
nwchem 000000000041B062 Unknown Unknown Unknown
libc-2.17.so 00002B09C32A6555 __libc_start_main Unknown Unknown
nwchem 000000000041AF69 Unknown Unknown Unknown
[1647194638.024384] [t94:259513:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c1 apid 90003f5b9 is not released, refcount 1
[1647194638.024404] [t94:259513:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c0 apid 60003f5b9 is not released, refcount 1
[1647194638.024409] [t94:259513:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c3 apid a0003f5b9 is not released, refcount 1
[1647194638.024414] [t94:259513:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c2 apid b0003f5b9 is not released, refcount 1
[1647194638.024418] [t94:259513:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c5 apid d0003f5b9 is not released, refcount 1
[1647194638.024422] [t94:259513:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c4 apid 100003f5b9 is not released, refcount 1
[1647194638.024426] [t94:259513:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c7 apid e0003f5b9 is not released, refcount 1
[1647194638.024430] [t94:259513:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c6 apid f0003f5b9 is not released, refcount 1
[1647194638.024433] [t94:259513:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c9 apid 110003f5b9 is not released, refcount 1
[1647194638.024437] [t94:259513:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c8 apid 140003f5b9 is not released, refcount 1
[1647194638.024441] [t94:259513:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5cb apid 120003f5b9 is not released, refcount 1
[1647194638.024445] [t94:259513:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5ca apid 130003f5b9 is not released, refcount 1
[1647194638.024449] [t94:259513:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5cd apid 150003f5b9 is not released, refcount 1
[1647194638.024453] [t94:259513:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5cc apid 180003f5b9 is not released, refcount 1
[1647194638.024457] [t94:259513:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5cf apid 160003f5b9 is not released, refcount 1
[1647194638.024460] [t94:259513:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5ce apid 170003f5b9 is not released, refcount 1
[1647194638.024464] [t94:259513:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5d0 apid 190003f5b9 is not released, refcount 1
[1647194638.024468] [t94:259513:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5ad apid 1a0003f5b9 is not released, refcount 1
[1647194638.024472] [t94:259513:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5af apid 1b0003f5b9 is not released, refcount 1
[1647194638.024476] [t94:259513:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5ae apid 1c0003f5b9 is not released, refcount 1
[1647194638.024480] [t94:259513:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b1 apid 1f0003f5b9 is not released, refcount 1
[1647194638.024484] [t94:259513:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b0 apid 200003f5b9 is not released, refcount 1
[1647194638.024488] [t94:259513:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b3 apid 1d0003f5b9 is not released, refcount 1
[1647194638.024493] [t94:259513:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b2 apid 1e0003f5b9 is not released, refcount 1
[1647194638.024496] [t94:259513:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b5 apid 230003f5b9 is not released, refcount 1
[1647194638.024500] [t94:259513:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b4 apid 240003f5b9 is not released, refcount 1
[1647194638.024504] [t94:259513:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b7 apid 40003f5b9 is not released, refcount 1
[1647194638.024508] [t94:259513:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b6 apid 220003f5b9 is not released, refcount 1
[1647194638.024514] [t94:259513:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b9 apid 10003f5b9 is not released, refcount 1
[1647194638.024518] [t94:259513:0] mm_forrtl: error (78): process killed (SIGTERM)
Image PC Routine Line Source
nwchem 000000000490EB1B for__signal_handl Unknown Unknown
libc-2.17.so 00002B8307AC1400 Unknown Unknown Unknown
libpthread-2.17.s 00002B83052BEA33 pthread_cond_wait Unknown Unknown
mca_pmix_pmix3x.s 00002B830DCE83D8 OPAL_MCA_PMIX3X_P Unknown Unknown
mca_pmix_pmix3x.s 00002B830DCB2365 pmix3x_abort Unknown Unknown
mca_ess_pmi.so 00002B830D67C190 Unknown Unknown Unknown
libopen-rte.so.40 00002B83080C23A4 orte_errmgr_base_ Unknown Unknown
mca_errmgr_defaul 00002B8315214658 Unknown Unknown Unknown
libmpi.so.40.20.5 00002B8305ED6944 ompi_mpi_abort Unknown Unknown
nwchem 00000000047084AD Unknown Unknown Unknown
nwchem 000000000470E409 Unknown Unknown Unknown
nwchem 000000000470EF55 Unknown Unknown Unknown
nwchem 000000000470E45B Unknown Unknown Unknown
nwchem 000000000465C20E Unknown Unknown Unknown
nwchem 000000000460D34E Unknown Unknown Unknown
nwchem 0000000000F1B947 Unknown Unknown Unknown
nwchem 0000000000434501 Unknown Unknown Unknown
nwchem 0000000000433FC8 Unknown Unknown Unknown
nwchem 000000000042399D Unknown Unknown Unknown
nwchem 000000000041B55E Unknown Unknown Unknown
nwchem 000000000041B062 Unknown Unknown Unknown
libc-2.17.so 00002B8307AAD555 __libc_start_main Unknown Unknown
nwchem 000000000041AF69 Unknown Unknown Unknown
[1647194637.993426] [t94:259529:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c1 apid 1d0003f5c9 is not released, refcount 1
[1647194637.993489] [t94:259529:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c0 apid 1a0003f5c9 is not released, refcount 1
[1647194637.993508] [t94:259529:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c3 apid 1e0003f5c9 is not released, refcount 1
[1647194637.993513] [t94:259529:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c2 apid 1f0003f5c9 is not released, refcount 1
[1647194637.993516] [t94:259529:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c5 apid 210003f5c9 is not released, refcount 1
[1647194637.993519] [t94:259529:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c4 apid 240003f5c9 is not released, refcount 1
[1647194637.993522] [t94:259529:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c7 apid 220003f5c9 is not released, refcount 1
[1647194637.993524] [t94:259529:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c6 apid 230003f5c9 is not released, refcount 1
[1647194637.993527] [t94:259529:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c9 apid 10003f5c9 is not released, refcount 1
[1647194637.993530] [t94:259529:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c8 apid 40003f5c9 is not released, refcount 1
[1647194637.993533] [t94:259529:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5cb apid 20003f5c9 is not released, refcount 1
[1647194637.993536] [t94:259529:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5ca apid 30003f5c9 is not released, refcount 1
[1647194637.993538] [t94:259529:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5cd apid 50003f5c9 is not released, refcount 1
[1647194637.993541] [t94:259529:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5cc apid 80003f5c9 is not released, refcount 1
[1647194637.993544] [t94:259529:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5cf apid 60003f5c9 is not released, refcount 1
[1647194637.993547] [t94:259529:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5ce apid 70003f5c9 is not released, refcount 1
[1647194637.993549] [t94:259529:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5d0 apid 90003f5c9 is not released, refcount 1
[1647194637.993552] [t94:259529:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5ad apid a0003f5c9 is not released, refcount 1
[1647194637.993556] [t94:259529:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5af apid b0003f5c9 is not released, refcount 1
[1647194637.993559] [t94:259529:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5ae apid c0003f5c9 is not released, refcount 1
[1647194637.993562] [t94:259529:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b1 apid f0003f5c9 is not released, refcount 1
[1647194637.993564] [t94:259529:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b0 apid 100003f5c9 is not released, refcount 1
[1647194637.993567] [t94:259529:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b3 apid d0003f5c9 is not released, refcount 1
[1647194637.993570] [t94:259529:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b2 apid e0003f5c9 is not released, refcount 1
[1647194637.993572] [t94:259529:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b5 apid 130003f5c9 is not released, refcount 1
[1647194637.993575] [t94:259529:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b4 apid 140003f5c9 is not released, refcount 1
[1647194637.993578] [t94:259529:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b7 apid 180003f5c9 is not released, refcount 1
[1647194637.993581] [t94:259529:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b6 apid 120003f5c9 is not released, refcount 1
[1647194637.993584] [t94:259529:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b9 apid 150003f5c9 is not released, refcount 1
[1647194637.993586] [t94:259529:0] mm_xpmem.forrtl: error (78): process killed (SIGTERM)
Image PC Routine Line Source
nwchem 000000000490EB1B for__signal_handl Unknown Unknown
libc-2.17.so 00002AEC879C2400 Unknown Unknown Unknown
libpthread-2.17.s 00002AEC851BFA33 pthread_cond_wait Unknown Unknown
mca_pmix_pmix3x.s 00002AEC8DBE93D8 OPAL_MCA_PMIX3X_P Unknown Unknown
mca_pmix_pmix3x.s 00002AEC8DBB3365 pmix3x_abort Unknown Unknown
mca_ess_pmi.so 00002AEC8D57D190 Unknown Unknown Unknown
libopen-rte.so.40 00002AEC87FC33A4 orte_errmgr_base_ Unknown Unknown
mca_errmgr_defaul 00002AEC99013658 Unknown Unknown Unknown
libmpi.so.40.20.5 00002AEC85DD7944 ompi_mpi_abort Unknown Unknown
nwchem 00000000047084AD Unknown Unknown Unknown
nwchem 000000000470E409 Unknown Unknown Unknown
nwchem 000000000470EF55 Unknown Unknown Unknown
nwchem 000000000470E45B Unknown Unknown Unknown
nwchem 000000000465C20E Unknown Unknown Unknown
nwchem 000000000460D34E Unknown Unknown Unknown
nwchem 0000000000F1B947 Unknown Unknown Unknown
nwchem 0000000000434501 Unknown Unknown Unknown
nwchem 0000000000433FC8 Unknown Unknown Unknown
nwchem 000000000042399D Unknown Unknown Unknown
nwchem 000000000041B55E Unknown Unknown Unknown
nwchem 000000000041B062 Unknown Unknown Unknown
libc-2.17.so 00002AEC879AE555 __libc_start_main Unknown Unknown
nwchem 000000000041AF69 Unknown Unknown Unknown
[1647194637.989547] [t94:259532:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c1 apid 160003f5cc is not released, refcount 1
[1647194637.989559] [t94:259532:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c0 apid 130003f5cc is not released, refcount 1
[1647194637.989564] [t94:259532:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c3 apid 170003f5cc is not released, refcount 1
[1647194637.989568] [t94:259532:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c2 apid 180003f5cc is not released, refcount 1
[1647194637.989572] [t94:259532:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c5 apid 1a0003f5cc is not released, refcount 1
[1647194637.989576] [t94:259532:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c4 apid 1d0003f5cc is not released, refcount 1
[1647194637.989580] [t94:259532:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c7 apid 1b0003f5cc is not released, refcount 1
[1647194637.989583] [t94:259532:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c6 apid 1c0003f5cc is not released, refcount 1
[1647194637.989587] [t94:259532:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c9 apid 1e0003f5cc is not released, refcount 1
[1647194637.989591] [t94:259532:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5c8 apid 210003f5cc is not released, refcount 1
[1647194637.989595] [t94:259532:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5cb apid 1f0003f5cc is not released, refcount 1
[1647194637.989598] [t94:259532:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5ca apid 200003f5cc is not released, refcount 1
[1647194637.989602] [t94:259532:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5cd apid 220003f5cc is not released, refcount 1
[1647194637.989606] [t94:259532:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5cc apid 10003f5cc is not released, refcount 1
[1647194637.989610] [t94:259532:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5cf apid 230003f5cc is not released, refcount 1
[1647194637.989614] [t94:259532:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5ce apid 240003f5cc is not released, refcount 1
[1647194637.989618] [t94:259532:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5d0 apid 20003f5cc is not released, refcount 1
[1647194637.989622] [t94:259532:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5ad apid 30003f5cc is not released, refcount 1
[1647194637.989626] [t94:259532:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5af apid 40003f5cc is not released, refcount 1
[1647194637.989630] [t94:259532:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5ae apid 50003f5cc is not released, refcount 1
[1647194637.989633] [t94:259532:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b1 apid 80003f5cc is not released, refcount 1
[1647194637.989637] [t94:259532:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b0 apid 90003f5cc is not released, refcount 1
[1647194637.989642] [t94:259532:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b3 apid 60003f5cc is not released, refcount 1
[1647194637.989646] [t94:259532:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b2 apid 70003f5cc is not released, refcount 1
[1647194637.989650] [t94:259532:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b5 apid c0003f5cc is not released, refcount 1
[1647194637.989653] [t94:259532:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b4 apid d0003f5cc is not released, refcount 1
[1647194637.989657] [t94:259532:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b7 apid 110003f5cc is not released, refcount 1
[1647194637.989661] [t94:259532:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b6 apid b0003f5cc is not released, refcount 1
[1647194637.989664] [t94:259532:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5b9 apid e0003f5cc is not released, refcount 1
[1647194637.989669] [t94:259532:0] mm_xpmeforrtl: error (78): process killed (SIGTERM)
Image PC Routine Line Source
nwchem 000000000490EB1B for__signal_handl Unknown Unknown
libc-2.17.so 00002B8990568400 Unknown Unknown Unknown
libpthread-2.17.s 00002B898DD68E9D __nanosleep Unknown Unknown
libopen-rte.so.40 00002B8990B45BC4 orte_show_help_no Unknown Unknown
libopen-rte.so.40 00002B8990B45905 orte_show_help Unknown Unknown
libmpi.so.40.20.5 00002B898E9902C4 MPI_Abort Unknown Unknown
nwchem 00000000047084AD Unknown Unknown Unknown
nwchem 000000000470E409 Unknown Unknown Unknown
nwchem 000000000470EF55 Unknown Unknown Unknown
nwchem 000000000470E45B Unknown Unknown Unknown
nwchem 000000000465C20E Unknown Unknown Unknown
nwchem 000000000460D34E Unknown Unknown Unknown
nwchem 0000000000F1B947 Unknown Unknown Unknown
nwchem 0000000000434501 Unknown Unknown Unknown
nwchem 0000000000433FC8 Unknown Unknown Unknown
nwchem 000000000042399D Unknown Unknown Unknown
nwchem 000000000041B55E Unknown Unknown Unknown
nwchem 000000000041B062 Unknown Unknown Unknown
libc-2.17.so 00002B8990554555 __libc_start_main Unknown Unknown
nwchem 000000000041AF69 Unknown Unknown Unknown
em.c:85 UCX WARN remote segment id 20003f5b8 apid 80003f5ad is not released, refcount 1
[1647194637.993504] [t94:259501:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5bb apid 130003f5ad is not released, refcount 1
[1647194637.993509] [t94:259501:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5ba apid e0003f5ad is not released, refcount 1
[1647194637.993513] [t94:259501:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5bd apid 100003f5ad is not released, refcount 1
[1647194637.993520] [t94:259501:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5bc apid d0003f5ad is not released, refcount 1
[1647194637.993524] [t94:259501:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5bf apid 170003f5ad is not released, refcount 1
[1647194637.993529] [t94:259501:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5be apid 120003f5ad is not released, refcount 1
.c:85 UCX WARN remote segment id 20003f5b8 apid d0003f5cd is not released, refcount 1
[1647194637.993586] [t94:259533:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5bb apid 180003f5cd is not released, refcount 1
[1647194637.993591] [t94:259533:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5ba apid 130003f5cd is not released, refcount 1
[1647194637.993597] [t94:259533:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5bd apid 150003f5cd is not released, refcount 1
[1647194637.993603] [t94:259533:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5bc apid 120003f5cd is not released, refcount 1
[1647194637.993609] [t94:259533:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5bf apid 1c0003f5cd is not released, refcount 1
[1647194637.993615] [t94:259533:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5be apid 170003f5cd is not released, refcount 1
c:85 UCX WARN remote segment id 20003f5b8 apid 150003f5c5 is not released, refcount 1
[1647194638.008043] [t94:259525:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5bb apid 200003f5c5 is not released, refcount 1
[1647194638.008048] [t94:259525:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5ba apid 1b0003f5c5 is not released, refcount 1
[1647194638.008054] [t94:259525:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5bd apid 1d0003f5c5 is not released, refcount 1
[1647194638.008059] [t94:259525:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5bc apid 1a0003f5c5 is not released, refcount 1
[1647194638.008064] [t94:259525:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5bf apid 240003f5c5 is not released, refcount 1
[1647194638.008069] [t94:259525:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5be apid 1f0003f5c5 is not released, refcount 1
pmem.c:85 UCX WARN remote segment id 20003f5b8 apid 1f0003f5ba is not released, refcount 1
[1647194638.016618] [t94:259514:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5bb apid 60003f5ba is not released, refcount 1
[1647194638.016624] [t94:259514:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5ba apid 10003f5ba is not released, refcount 1
[1647194638.016630] [t94:259514:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5bd apid 30003f5ba is not released, refcount 1
[1647194638.016636] [t94:259514:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5bc apid 240003f5ba is not released, refcount 1
[1647194638.016642] [t94:259514:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5bf apid a0003f5ba is not released, refcount 1
[1647194638.016648] [t94:259514:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5be apid 50003f5ba is not released, refcount 1
m.c:85 UCX WARN remote segment id 20003f5b8 apid a0003f5cc is not released, refcount 1
[1647194637.989673] [t94:259532:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5bb apid 150003f5cc is not released, refcount 1
[1647194637.989677] [t94:259532:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5ba apid 100003f5cc is not released, refcount 1
[1647194637.989681] [t94:259532:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5bd apid 120003f5cc is not released, refcount 1
[1647194637.989686] [t94:259532:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5bc apid f0003f5cc is not released, refcount 1
[1647194637.989690] [t94:259532:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5bf apid 190003f5cc is not released, refcount 1
[1647194637.989694] [t94:259532:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5be apid 140003f5cc is not released, refcount 1
mem.c:85 UCX WARN remote segment id 20003f5b8 apid 1e0003f5b7 is not released, refcount 1
[1647194637.993486] [t94:259511:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5bb apid 50003f5b7 is not released, refcount 1
[1647194637.993490] [t94:259511:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5ba apid 240003f5b7 is not released, refcount 1
[1647194637.993494] [t94:259511:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5bd apid 20003f5b7 is not released, refcount 1
[1647194637.993498] [t94:259511:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5bc apid 230003f5b7 is not released, refcount 1
[1647194637.993502] [t94:259511:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5bf apid 90003f5b7 is not released, refcount 1
[1647194637.993506] [t94:259511:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5be apid 40003f5b7 is not released, refcount 1
xpmem.c:85 UCX WARN remote segment id 20003f5b8 apid 200003f5bc is not released, refcount 1
[1647194637.977299] [t94:259516:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5bb apid 70003f5bc is not released, refcount 1
[1647194637.977303] [t94:259516:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5ba apid 20003f5bc is not released, refcount 1
[1647194637.977307] [t94:259516:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5bd apid 40003f5bc is not released, refcount 1
[1647194637.977313] [t94:259516:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5bc apid 10003f5bc is not released, refcount 1
[1647194637.977317] [t94:259516:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5bf apid b0003f5bc is not released, refcount 1
[1647194637.977321] [t94:259516:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5be apid 60003f5bc is not released, refcount 1
c:85 UCX WARN remote segment id 20003f5b8 apid 110003f5c9 is not released, refcount 1
[1647194637.993589] [t94:259529:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5bb apid 1c0003f5c9 is not released, refcount 1
[1647194637.993592] [t94:259529:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5ba apid 170003f5c9 is not released, refcount 1
[1647194637.993594] [t94:259529:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5bd apid 190003f5c9 is not released, refcount 1
xpmem.c:85 UCX WARN remote segment id 20003f5b8 apid 220003f5b4 is not released, refcount 1
[1647194638.003009] [t94:259508:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5bb apid 90003f5b4 is not released, refcount 1
[1647194638.003013] [t94:259508:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5ba apid 40003f5b4 is not released, refcount 1
[1647194638.003018] [t94:259508:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5bd apid 60003f5b4 is not released, refcount 1
[1647194638.003022] [t94:259508:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5bc apid 30003f5b4 is not released, refcount 1
[1647194638.003026] [t94:259508:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5bf apid d0003f5b4 is not released, refcount 1
[1647194638.003030] [t94:259508:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5be apid 80003f5b4 is not released, refcount 1
.c:85 UCX WARN remote segment id 20003f5b8 apid 190003f5c1 is not released, refcount 1
[1647194637.971300] [t94:259521:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5bb apid 240003f5c1 is not released, refcount 1
[1647194637.971304] [t94:259521:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5ba apid 1f0003f5c1 is not released, refcount 1
[1647194637.971308] [t94:259521:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5bd apid 210003f5c1 is not released, refcount 1
[1647194637.971312] [t94:259521:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5bc apid 1e0003f5c1 is not released, refcount 1
[1647194637.971316] [t94:259521:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5bf apid 40003f5c1 is not released, refcount 1
[1647194637.971320] [t94:259521:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5be apid 230003f5c1 is not released, refcount 1
xpmem.c:85 UCX WARN remote segment id 20003f5b8 apid 210003f5b9 is not released, refcount 1
[1647194638.024522] [t94:259513:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5bb apid 80003f5b9 is not released, refcount 1
[1647194638.024526] [t94:259513:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5ba apid 30003f5b9 is not released, refcount 1
[1647194638.024531] [t94:259513:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5bd apid 50003f5b9 is not released, refcount 1
[1647194638.024535] [t94:259513:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5bc apid 20003f5b9 is not released, refcount 1
[1647194638.024539] [t94:259513:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5bf apid c0003f5b9 is not released, refcount 1
[1647194638.024543] [t94:259513:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5be apid 70003f5b9 is not released, refcount 1
xpmem.c:85 UCX WARN remote segment id 20003f5b8 apid 40003f5b2 is not released, refcount 1
[1647194637.993488] [t94:259506:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5bb apid f0003f5b2 is not released, refcount 1
[1647194637.993492] [t94:259506:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5ba apid a0003f5b2 is not released, refcount 1
[1647194637.993496] [t94:259506:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5bd apid c0003f5b2 is not released, refcount 1
[1647194637.993500] [t94:259506:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5bc apid 90003f5b2 is not released, refcount 1
[1647194637.993503] [t94:259506:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5bf apid 130003f5b2 is not released, refcount 1
[1647194637.993508] [t94:259506:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5be apid e0003f5b2 is not released, refcount 1
.c:85 UCX WARN remote segment id 20003f5b8 apid 170003f5c2 is not released, refcount 1
[1647194638.010397] [t94:259522:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5bb apid 220003f5c2 is not released, refcount 1
[1647194638.010402] [t94:259522:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5ba apid 1d0003f5c2 is not released, refcount 1
[1647194638.010408] [t94:259522:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5bd apid 1f0003f5c2 is not released, refcount 1
[1647194638.010413] [t94:259522:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5bc apid 1c0003f5c2 is not released, refcount 1
[1647194638.010419] [t94:259522:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5bf apid 20003f5c2 is not released, refcount 1
[1647194638.010426] [t94:259522:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5be apid 210003f5c2 is not released, refcount 1
xpmem.c:85 UCX WARN remote segment id 20003f5b8 apid 20003f5b0 is not released, refcount 1
[1647194638.008015] [t94:259504:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5bb apid d0003f5b0 is not released, refcount 1
[1647194638.008019] [t94:259504:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5ba apid 80003f5b0 is not released, refcount 1
[1647194638.008023] [t94:259504:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5bd apid a0003f5b0 is not released, refcount 1
[1647194638.008027] [t94:259504:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5bc apid 70003f5b0 is not released, refcount 1
[1647194638.008032] [t94:259504:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5bf apid 110003f5b0 is not released, refcount 1
[1647194638.008036] [t94:259504:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5be apid c0003f5b0 is not released, refcount 1
.c:85 UCX WARN remote segment id 20003f5b8 apid 180003f5c3 is not released, refcount 1
[1647194637.956246] [t94:259523:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5bb apid 230003f5c3 is not released, refcount 1
[1647194637.956251] [t94:259523:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5ba apid 1e0003f5c3 is not released, refcount 1
[1647194637.956255] [t94:259523:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5bd apid 200003f5c3 is not released, refcount 1
[1647194637.956259] [t94:259523:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5bc apid 1d0003f5c3 is not released, refcount 1
[1647194637.956263] [t94:259523:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5bf apid 30003f5c3 is not released, refcount 1
[1647194637.956267] [t94:259523:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5be apid 220003f5c3 is not released, refcount 1
c:85 UCX WARN remote segment id 20003f5b8 apid 140003f5c7 is not released, refcount 1
[1647194637.956228] [t94:259527:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5bb apid 1f0003f5c7 is not released, refcount 1
[1647194637.956231] [t94:259527:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5ba apid 1a0003f5c7 is not released, refcount 1
[1647194637.956236] [t94:259527:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5bd apid 1c0003f5c7 is not released, refcount 1
[1647194637.956240] [t94:259527:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5bc apid 190003f5c7 is not released, refcount 1
[1647194637.956245] [t94:259527:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5bf apid 230003f5c7 is not released, refcount 1
[1647194637.956250] [t94:259527:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5be apid 1e0003f5c7 is not released, refcount 1
c:85 UCX WARN remote segment id 20003f5b8 apid 100003f5cb is not released, refcount 1
[1647194637.993484] [t94:259531:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5bb apid 1b0003f5cb is not released, refcount 1
[1647194637.993488] [t94:259531:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5ba apid 160003f5cb is not released, refcount 1
[1647194637.993492] [t94:259531:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5bd apid 180003f5cb is not released, refcount 1
[1647194637.993496] [t94:259531:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5bc apid 150003f5cb is not released, refcount 1
[1647194637.993500] [t94:259531:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5bf apid 1f0003f5cb is not released, refcount 1
[1647194637.993504] [t94:259531:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5be apid 1a0003f5cb is not released, refcount 1
.c:85 UCX WARN remote segment id 20003f5b8 apid e0003f5c8 is not released, refcount 1
[1647194637.977768] [t94:259528:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5bb apid 190003f5c8 is not released, refcount 1
[1647194637.977771] [t94:259528:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5ba apid 140003f5c8 is not released, refcount 1
[1647194637.977775] [t94:259528:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5bd apid 160003f5c8 is not released, refcount 1
[1647194637.977780] [t94:259528:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5bc apid 130003f5c8 is not released, refcount 1
[1647194637.977784] [t94:259528:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5bf apid 1d0003f5c8 is not released, refcount 1
[1647194637.977788] [t94:259528:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5be apid 180003f5c8 is not released, refcount 1
em.c:85 UCX WARN remote segment id 20003f5b8 apid 90003f5d0 is not released, refcount 1
[1647194637.925133] [t94:259536:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5bb apid 140003f5d0 is not released, refcount 1
[1647194637.925137] [t94:259536:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5ba apid f0003f5d0 is not released, refcount 1
[1647194637.925141] [t94:259536:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5bd apid 110003f5d0 is not released, refcount 1
[1647194637.925145] [t94:259536:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5bc apid e0003f5d0 is not released, refcount 1
[1647194637.925150] [t94:259536:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5bf apid 180003f5d0 is not released, refcount 1
[1647194637.925154] [t94:259536:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5be apid 130003f5d0 is not released, refcount 1
.c:85 UCX WARN remote segment id 20003f5b8 apid f0003f5ca is not released, refcount 1
[1647194637.960456] [t94:259530:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5bb apid 1a0003f5ca is not released, refcount 1
[1647194637.960460] [t94:259530:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5ba apid 150003f5ca is not released, refcount 1
[1647194637.960465] [t94:259530:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5bd apid 170003f5ca is not released, refcount 1
[1647194637.960469] [t94:259530:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5bc apid 140003f5ca is not released, refcount 1
[1647194637.960473] [t94:259530:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5bf apid 1e0003f5ca is not released, refcount 1
[1647194637.960477] [t94:259530:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5be apid 190003f5ca is not released, refcount 1
em.c:85 UCX WARN remote segment id 20003f5b8 apid 1c0003f5c0 is not released, refcount 1
[1647194637.989669] [t94:259520:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5bb apid 30003f5c0 is not released, refcount 1
[1647194637.989673] [t94:259520:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5ba apid 220003f5c0 is not released, refcount 1
[1647194637.989680] [t94:259520:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5bd apid 240003f5c0 is not released, refcount 1
[1647194637.989684] [t94:259520:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5bc apid 210003f5c0 is not released, refcount 1
[1647194637.989688] [t94:259520:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5bf apid 70003f5c0 is not released, refcount 1
[1647194637.989694] [t94:259520:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5be apid 20003f5c0 is not released, refcount 1
xpmem.c:85 UCX WARN remote segment id 20003f5b8 apid 240003f5b6 is not released, refcount 1
[1647194637.993501] [t94:259510:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5bb apid b0003f5b6 is not released, refcount 1
[1647194637.993505] [t94:259510:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5ba apid 60003f5b6 is not released, refcount 1
[1647194637.993508] [t94:259510:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5bd apid 80003f5b6 is not released, refcount 1
[1647194637.993512] [t94:259510:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5bc apid 50003f5b6 is not released, refcount 1
[1647194637.993516] [t94:259510:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5bf apid f0003f5b6 is not released, refcount 1
[1647194637.993521] [t94:259510:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5be apid a0003f5b6 is not released, refcount 1
c:85 UCX WARN remote segment id 20003f5b8 apid 120003f5c4 is not released, refcount 1
[1647194637.977758] [t94:259524:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5bb apid 1d0003f5c4 is not released, refcount 1
[1647194637.977762] [t94:259524:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5ba apid 180003f5c4 is not released, refcount 1
[1647194637.977766] [t94:259524:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5bd apid 1a0003f5c4 is not released, refcount 1
[1647194637.977771] [t94:259524:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5bc apid 170003f5c4 is not released, refcount 1
[1647194637.977775] [t94:259524:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5bf apid 210003f5c4 is not released, refcount 1
[1647194637.977779] [t94:259524:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5be apid 1c0003f5c4 is not released, refcount 1
c:85 UCX WARN remote segment id 20003f5b8 apid 130003f5c6 is not released, refcount 1
[1647194637.939193] [t94:259526:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5bb apid 1e0003f5c6 is not released, refcount 1
[1647194637.939197] [t94:259526:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5ba apid 190003f5c6 is not released, refcount 1
[1647194637.939202] [t94:259526:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5bd apid 1b0003f5c6 is not released, refcount 1
[1647194637.939206] [t94:259526:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5bc apid 180003f5c6 is not released, refcount 1
[1647194637.939210] [t94:259526:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5bf apid 220003f5c6 is not released, refcount 1
[1647194637.939214] [t94:259526:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5be apid 1d0003f5c6 is not released, refcount 1
mem.c:85 UCX WARN remote segment id 20003f5b8 apid 60003f5ae is not released, refcount 1
[1647194638.026293] [t94:259502:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5bb apid 110003f5ae is not released, refcount 1
[1647194638.026297] [t94:259502:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5ba apid c0003f5ae is not released, refcount 1
[1647194638.026301] [t94:259502:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5bd apid e0003f5ae is not released, refcount 1
[1647194638.026305] [t94:259502:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5bc apid b0003f5ae is not released, refcount 1
[1647194638.026310] [t94:259502:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5bf apid 150003f5ae is not released, refcount 1
[1647194638.026314] [t94:259502:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5be apid 100003f5ae is not released, refcount 1
.c:85 UCX WARN remote segment id 20003f5b8 apid c0003f5cf is not released, refcount 1
[1647194637.973517] [t94:259535:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5bb apid 170003f5cf is not released, refcount 1
[1647194637.973521] [t94:259535:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5ba apid 120003f5cf is not released, refcount 1
[1647194637.973525] [t94:259535:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5bd apid 140003f5cf is not released, refcount 1
[1647194637.973529] [t94:259535:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5bc apid 110003f5cf is not released, refcount 1
[1647194637.973533] [t94:259535:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5bf apid 1b0003f5cf is not released, refcount 1
[1647194637.973537] [t94:259535:0] mm_xpmem.c:85 UCX WARN remote segment id 20003f5be apid 160003f5cf is not released, refcount 1
[t94.emsl.pnl.gov:259484] 70 more processes have sent help message help-mpi-api.txt / mpi-abort
[t94.emsl.pnl.gov:259484] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages
# MYMACHINENAME: Eric Bylaska - tahoma.emsl.pnl.gov :MYMACHINENAME
[1647278676.074768] [t41:243781:0] ucp_worker.c:1719 UCX INFO ep_cfg[0]: tag(self/memory cma/memory dc_mlx5/mlx5_0:1);
[1647278676.074821] [t41:243775:0] ucp_worker.c:1719 UCX INFO ep_cfg[0]: tag(self/memory cma/memory dc_mlx5/mlx5_0:1);
[1647278676.074854] [t41:243767:0] ucp_worker.c:1719 UCX INFO ep_cfg[0]: tag(self/memory cma/memory dc_mlx5/mlx5_0:1);
[1647278676.074840] [t41:243777:0] ucp_worker.c:1719 UCX INFO ep_cfg[0]: tag(self/memory cma/memory dc_mlx5/mlx5_0:1);
[1647278676.074891] [t41:243760:0] ucp_worker.c:1719 UCX INFO ep_cfg[0]: tag(self/memory cma/memory dc_mlx5/mlx5_0:1);
[1647278676.074867] [t41:243768:0] ucp_worker.c:1719 UCX INFO ep_cfg[0]: tag(self/memory cma/memory dc_mlx5/mlx5_0:1);
[1647278676.074865] [t41:243763:0] ucp_worker.c:1719 UCX INFO ep_cfg[0]: tag(self/memory cma/memory dc_mlx5/mlx5_0:1);
[1647278676.074922] [t41:243774:0] ucp_worker.c:1719 UCX INFO ep_cfg[0]: tag(self/memory cma/memory dc_mlx5/mlx5_0:1);
[1647278676.074949] [t41:243753:0] ucp_worker.c:1719 UCX INFO ep_cfg[0]: tag(self/memory cma/memory dc_mlx5/mlx5_0:1);
[1647278676.074970] [t41:243759:0] ucp_worker.c:1719 UCX INFO ep_cfg[0]: tag(self/memory cma/memory dc_mlx5/mlx5_0:1);
[1647278676.074969] [t41:243783:0] ucp_worker.c:1719 UCX INFO ep_cfg[0]: tag(self/memory cma/memory dc_mlx5/mlx5_0:1);
[1647278676.075014] [t41:243784:0] ucp_worker.c:1719 UCX INFO ep_cfg[0]: tag(self/memory cma/memory dc_mlx5/mlx5_0:1);
[1647278676.075036] [t41:243765:0] ucp_worker.c:1719 UCX INFO ep_cfg[0]: tag(self/memory cma/memory dc_mlx5/mlx5_0:1);
[1647278676.075033] [t41:243782:0] ucp_worker.c:1719 UCX INFO ep_cfg[0]: tag(self/memory cma/memory dc_mlx5/mlx5_0:1);
[1647278676.075043] [t41:243751:0] ucp_worker.c:1719 UCX INFO ep_cfg[0]: tag(self/memory cma/memory dc_mlx5/mlx5_0:1);
[1647278676.075065] [t41:243754:0] ucp_worker.c:1719 UCX INFO ep_cfg[0]: tag(self/memory cma/memory dc_mlx5/mlx5_0:1);
[1647278676.075077] [t41:243761:0] ucp_worker.c:1719 UCX INFO ep_cfg[0]: tag(self/memory cma/memory dc_mlx5/mlx5_0:1);
[1647278676.075061] [t41:243773:0] ucp_worker.c:1719 UCX INFO ep_cfg[0]: tag(self/memory cma/memory dc_mlx5/mlx5_0:1);
[1647278676.075068] [t41:243771:0] ucp_worker.c:1719 UCX INFO ep_cfg[0]: tag(self/memory cma/memory dc_mlx5/mlx5_0:1);
[1647278676.075091] [t41:243781:0] ucp_worker.c:1719 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1);
[1647278676.075123] [t41:243749:0] ucp_worker.c:1719 UCX INFO ep_cfg[0]: tag(self/memory cma/memory dc_mlx5/mlx5_0:1);
[1647278676.075148] [t41:243763:0] ucp_worker.c:1719 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1);
[1647278676.075148] [t41:243777:0] ucp_worker.c:1719 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1);
[1647278676.075172] [t41:243760:0] ucp_worker.c:1719 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1);
[1647278676.075163] [t41:243775:0] ucp_worker.c:1719 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1);
[1647278676.075159] [t41:243785:0] ucp_worker.c:1719 UCX INFO ep_cfg[0]: tag(self/memory cma/memory dc_mlx5/mlx5_0:1);
[1647278676.075189] [t41:243774:0] ucp_worker.c:1719 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1);
[1647278676.075190] [t41:243768:0] ucp_worker.c:1719 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1);
[1647278676.075175] [t41:243770:0] ucp_worker.c:1719 UCX INFO ep_cfg[0]: tag(self/memory cma/memory dc_mlx5/mlx5_0:1);
[1647278676.075192] [t41:243767:0] ucp_worker.c:1719 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1);
[1647278676.075198] [t41:243750:0] ucp_worker.c:1719 UCX INFO ep_cfg[0]: tag(self/memory cma/memory dc_mlx5/mlx5_0:1);
[1647278676.075245] [t41:243783:0] ucp_worker.c:1719 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1);
[1647278676.075254] [t41:243753:0] ucp_worker.c:1719 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1);
[1647278676.075262] [t41:243779:0] ucp_worker.c:1719 UCX INFO ep_cfg[0]: tag(self/memory cma/memory dc_mlx5/mlx5_0:1);
[1647278676.075287] [t41:243759:0] ucp_worker.c:1719 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1);
[1647278676.075299] [t41:243782:0] ucp_worker.c:1719 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1);
[1647278676.075309] [t41:243752:0] ucp_worker.c:1719 UCX INFO ep_cfg[0]: tag(self/memory cma/memory dc_mlx5/mlx5_0:1);
[1647278676.075339] [t41:243765:0] ucp_worker.c:1719 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1);
[1647278676.075361] [t41:243751:0] ucp_worker.c:1719 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1);
[1647278676.075354] [t41:243754:0] ucp_worker.c:1719 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1);
[1647278676.075353] [t41:243784:0] ucp_worker.c:1719 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1);
[1647278676.075325] [t41:243772:0] ucp_worker.c:1719 UCX INFO ep_cfg[0]: tag(self/memory cma/memory dc_mlx5/mlx5_0:1);
[1647278676.075362] [t41:243773:0] ucp_worker.c:1719 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1);
[1647278676.075359] [t41:243771:0] ucp_worker.c:1719 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1);
[1647278676.075392] [t41:243769:0] ucp_worker.c:1719 UCX INFO ep_cfg[0]: tag(self/memory cma/memory dc_mlx5/mlx5_0:1);
[1647278676.075396] [t41:243761:0] ucp_worker.c:1719 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1);
[1647278676.075388] [t41:243749:0] ucp_worker.c:1719 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1);
[1647278676.075413] [t41:243785:0] ucp_worker.c:1719 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1);
[1647278676.075453] [t41:243750:0] ucp_worker.c:1719 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1);
[1647278676.075449] [t41:243755:0] ucp_worker.c:1719 UCX INFO ep_cfg[0]: tag(self/memory cma/memory dc_mlx5/mlx5_0:1);
[1647278676.075431] [t41:243766:0] ucp_worker.c:1719 UCX INFO ep_cfg[0]: tag(self/memory cma/memory dc_mlx5/mlx5_0:1);
[1647278676.075455] [t41:243770:0] ucp_worker.c:1719 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1);
[1647278676.075152] [t42:213551:0] ucp_worker.c:1719 UCX INFO ep_cfg[0]: tag(self/memory cma/memory dc_mlx5/mlx5_0:1);
[1647278676.075505] [t41:243780:0] ucp_worker.c:1719 UCX INFO ep_cfg[0]: tag(self/memory cma/memory dc_mlx5/mlx5_0:1);
[1647278676.075563] [t41:243764:0] ucp_worker.c:1719 UCX INFO ep_cfg[0]: tag(self/memory cma/memory dc_mlx5/mlx5_0:1);
[1647278676.075573] [t41:243762:0] ucp_worker.c:1719 UCX INFO ep_cfg[0]: tag(self/memory cma/memory dc_mlx5/mlx5_0:1);
[1647278676.075550] [t41:243778:0] ucp_worker.c:1719 UCX INFO ep_cfg[0]: tag(self/memory cma/memory dc_mlx5/mlx5_0:1);
[1647278676.075573] [t41:243786:0] ucp_worker.c:1719 UCX INFO ep_cfg[0]: tag(self/memory cma/memory dc_mlx5/mlx5_0:1);
[1647278676.075674] [t41:243769:0] ucp_worker.c:1719 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1);
[1647278676.075685] [t41:243779:0] ucp_worker.c:1719 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1);
[1647278676.075713] [t41:243752:0] ucp_worker.c:1719 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1);
[1647278676.075795] [t41:243780:0] ucp_worker.c:1719 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1);
[1647278676.075187] [t42:213569:0] ucp_worker.c:1719 UCX INFO ep_cfg[0]: tag(self/memory cma/memory dc_mlx5/mlx5_0:1);
[1647278676.075860] [t41:243772:0] ucp_worker.c:1719 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1);
[1647278676.075874] [t41:243755:0] ucp_worker.c:1719 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1);
[1647278676.075892] [t41:243766:0] ucp_worker.c:1719 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1);
[1647278676.075981] [t41:243778:0] ucp_worker.c:1719 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1);
[1647278676.076008] [t41:243762:0] ucp_worker.c:1719 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1);
[1647278676.076064] [t41:243764:0] ucp_worker.c:1719 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1);
[1647278676.076062] [t41:243786:0] ucp_worker.c:1719 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1);
[1647278676.075187] [t42:213571:0] ucp_worker.c:1719 UCX INFO ep_cfg[0]: tag(self/memory cma/memory dc_mlx5/mlx5_0:1);
[1647278676.075152] [t42:213574:0] ucp_worker.c:1719 UCX INFO ep_cfg[0]: tag(self/memory cma/memory dc_mlx5/mlx5_0:1);
[1647278676.075213] [t42:213542:0] ucp_worker.c:1719 UCX INFO ep_cfg[0]: tag(self/memory cma/memory dc_mlx5/mlx5_0:1);
[1647278676.075295] [t42:213540:0] ucp_worker.c:1719 UCX INFO ep_cfg[0]: tag(self/memory cma/memory dc_mlx5/mlx5_0:1);
[1647278676.075297] [t42:213539:0] ucp_worker.c:1719 UCX INFO ep_cfg[0]: tag(self/memory cma/memory dc_mlx5/mlx5_0:1);
[1647278676.075206] [t42:213547:0] ucp_worker.c:1719 UCX INFO ep_cfg[0]: tag(self/memory cma/memory dc_mlx5/mlx5_0:1);
[1647278676.075231] [t42:213548:0] ucp_worker.c:1719 UCX INFO ep_cfg[0]: tag(self/memory cma/memory dc_mlx5/mlx5_0:1);
[1647278676.075352] [t42:213552:0] ucp_worker.c:1719 UCX INFO ep_cfg[0]: tag(self/memory cma/memory dc_mlx5/mlx5_0:1);
[1647278676.075357] [t42:213558:0] ucp_worker.c:1719 UCX INFO ep_cfg[0]: tag(self/memory cma/memory dc_mlx5/mlx5_0:1);
[1647278676.075321] [t42:213559:0] ucp_worker.c:1719 UCX INFO ep_cfg[0]: tag(self/memory cma/memory dc_mlx5/mlx5_0:1);
[1647278676.075241] [t42:213562:0] ucp_worker.c:1719 UCX INFO ep_cfg[0]: tag(self/memory cma/memory dc_mlx5/mlx5_0:1);
[1647278676.075225] [t42:213563:0] ucp_worker.c:1719 UCX INFO ep_cfg[0]: tag(self/memory cma/memory dc_mlx5/mlx5_0:1);
[1647278676.075517] [t42:213563:0] ucp_worker.c:1719 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1);
[1647278676.075277] [t42:213565:0] ucp_worker.c:1719 UCX INFO ep_cfg[0]: tag(self/memory cma/memory dc_mlx5/mlx5_0:1);
[1647278676.075355] [t42:213566:0] ucp_worker.c:1719 UCX INFO ep_cfg[0]: tag(self/memory cma/memory dc_mlx5/mlx5_0:1);
[1647278676.075265] [t42:213568:0] ucp_worker.c:1719 UCX INFO ep_cfg[0]: tag(self/memory cma/memory dc_mlx5/mlx5_0:1);
[1647278676.075477] [t42:213574:0] ucp_worker.c:1719 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1);
[1647278676.075490] [t42:213542:0] ucp_worker.c:1719 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1);
[1647278676.075586] [t42:213540:0] ucp_worker.c:1719 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1);
[1647278676.075579] [t42:213539:0] ucp_worker.c:1719 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1);
[1647278676.077316] [t41:243758:0] ucp_worker.c:1719 UCX INFO ep_cfg[0]: tag(self/memory cma/memory dc_mlx5/mlx5_0:1);
[1647278676.075533] [t42:213547:0] ucp_worker.c:1719 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1);
[1647278676.075727] [t42:213553:0] ucp_worker.c:1719 UCX INFO ep_cfg[0]: tag(self/memory cma/memory dc_mlx5/mlx5_0:1);
[1647278676.075532] [t42:213548:0] ucp_worker.c:1719 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1);
[1647278676.075527] [t42:213545:0] ucp_worker.c:1719 UCX INFO ep_cfg[0]: tag(self/memory cma/memory dc_mlx5/mlx5_0:1);
[1647278676.075788] [t42:213545:0] ucp_worker.c:1719 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1);
[1647278676.075390] [t42:213555:0] ucp_worker.c:1719 UCX INFO ep_cfg[0]: tag(self/memory cma/memory dc_mlx5/mlx5_0:1);
[1647278676.075747] [t42:213555:0] ucp_worker.c:1719 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1);
[1647278676.075659] [t42:213552:0] ucp_worker.c:1719 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1);
[1647278676.075732] [t42:213546:0] ucp_worker.c:1719 UCX INFO ep_cfg[0]: tag(self/memory cma/memory dc_mlx5/mlx5_0:1);
[1647278676.075662] [t42:213558:0] ucp_worker.c:1719 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1);
[1647278676.075686] [t42:213559:0] ucp_worker.c:1719 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1);
[1647278676.075560] [t42:213562:0] ucp_worker.c:1719 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1);
[1647278676.075550] [t42:213564:0] ucp_worker.c:1719 UCX INFO ep_cfg[0]: tag(self/memory cma/memory dc_mlx5/mlx5_0:1);
[1647278676.075861] [t42:213564:0] ucp_worker.c:1719 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1);
[1647278676.075603] [t42:213565:0] ucp_worker.c:1719 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1);
[1647278676.075642] [t42:213566:0] ucp_worker.c:1719 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1);
[1647278676.075487] [t42:213551:0] ucp_worker.c:1719 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1);
[1647278676.077759] [t41:243758:0] ucp_worker.c:1719 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1);
[1647278676.075504] [t42:213569:0] ucp_worker.c:1719 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1);
[1647278676.075677] [t42:213573:0] ucp_worker.c:1719 UCX INFO ep_cfg[0]: tag(self/memory cma/memory dc_mlx5/mlx5_0:1);
[1647278676.075915] [t42:213573:0] ucp_worker.c:1719 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1);
[1647278676.075469] [t42:213571:0] ucp_worker.c:1719 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1);
[1647278676.075585] [t42:213568:0] ucp_worker.c:1719 UCX INFO ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1);
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[1647278676.093574] [t42:213563:0] ucp_worker.c:1719 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1);
[1647278676.093851] [t41:243754:0] ucp_worker.c:1719 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1);
[1647278676.093850] [t41:243761:0] ucp_worker.c:1719 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1);
[1647278676.093861] [t41:243769:0] ucp_worker.c:1719 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1);
[1647278676.093884] [t41:243777:0] ucp_worker.c:1719 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1);
[1647278676.093878] [t41:243762:0] ucp_worker.c:1719 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1);
[1647278676.093889] [t41:243760:0] ucp_worker.c:1719 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1);
[1647278676.093880] [t41:243773:0] ucp_worker.c:1719 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1);
[1647278676.093929] [t41:243759:0] ucp_worker.c:1719 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1);
[1647278676.093921] [t41:243765:0] ucp_worker.c:1719 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1);
[1647278676.093850] [t42:213562:0] ucp_worker.c:1719 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1);
[1647278676.093916] [t42:213555:0] ucp_worker.c:1719 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1);
[1647278676.094159] [t41:243753:0] ucp_worker.c:1719 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1);
[1647278676.094174] [t41:243750:0] ucp_worker.c:1719 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1);
[1647278676.093905] [t42:213558:0] ucp_worker.c:1719 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1);
[1647278676.093875] [t42:213559:0] ucp_worker.c:1719 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1);
[1647278676.093915] [t42:213551:0] ucp_worker.c:1719 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1);
[1647278676.093969] [t42:213539:0] ucp_worker.c:1719 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1);
[1647278676.094012] [t42:213547:0] ucp_worker.c:1719 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1);
[1647278676.094411] [t41:243749:0] ucp_worker.c:1719 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1);
[1647278676.094046] [t42:213552:0] ucp_worker.c:1719 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1);
[1647278676.094471] [t41:243756:0] ucp_worker.c:1719 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1);
[1647278676.094501] [t41:243764:0] ucp_worker.c:1719 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1);
[1647278676.093968] [t42:213550:0] ucp_worker.c:1719 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1);
[1647278676.094065] [t42:213540:0] ucp_worker.c:1719 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1);
[1647278676.094261] [t42:213543:0] ucp_worker.c:1719 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1);
[1647278676.094313] [t42:213542:0] ucp_worker.c:1719 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1);
[1647278676.094684] [t41:243767:0] ucp_worker.c:1719 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1);
[1647278676.094685] [t41:243772:0] ucp_worker.c:1719 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1);
[1647278676.094682] [t41:243775:0] ucp_worker.c:1719 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1);
[1647278676.094704] [t41:243755:0] ucp_worker.c:1719 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1);
[1647278676.094639] [t42:213541:0] ucp_worker.c:1719 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1);
[1647278676.094820] [t41:243758:0] ucp_worker.c:1719 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1);
[1647278676.094812] [t42:213548:0] ucp_worker.c:1719 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1);
[1647278676.094999] [t41:243751:0] ucp_worker.c:1719 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1);
[1647278676.096278] [t41:243782:0] ucp_worker.c:1719 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1);
[1647278676.096305] [t42:213557:0] ucp_worker.c:1719 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1);
argument 1 = /tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H4C7N3O6-tnt-0-/H4C7N3O6.rs.nw
[1647278676.104377] [t42:213549:0] ucp_worker.c:1719 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1);
[1647278676.104538] [t41:243752:0] ucp_worker.c:1719 UCX INFO ep_cfg[2]: tag(dc_mlx5/mlx5_0:1);
============================== echo of input deck ==============================
permanent_dir /tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H4C7N3O6-tnt-0-
scratch_dir /tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H4C7N3O6-tnt-0-
title "swnc: ovb theory=pspw xc=pbe0 formula=C7H4N3O6 charge=-1 mult=1"
#machinejob:Shirky
#vtag= osmiles:O=N(=O)c1cc(c([CH2-])c(c1)N(=O)=O)N(=O)=O:osmiles
echo
restart pspw-pbe0-151724
memory 1900 mb
charge -1
task pspw freq numerical
### Generating HOMO and LUMO Gaussian cube files ###
nwpw
virtual 8
dplot
orbital 1 homo-restricted.cube
density total density.cube
end
end
task pspw energy ignore
task pspw pspw_dplot
nwpw
dplot
vectors pspw-pbe0-151724.emovecs
orbital 1 lumo-restricted.cube
end
end
task pspw pspw_dplot
# queue_name: serdp :queue_name
# label:nwchem-124.nw NWChem Job #124 curdir=ericlaptop:/Projects/SERDP/TNT-0-/pspw4-pbe0-H4C7N3O6-tnt-0- :label
# ARROWS_PASSWORD:05291999:ARROWS_PASSWORD
######################### END NWCHEM INPUT DECK - NWJOB 718025 ########################
================================================================================
Northwest Computational Chemistry Package (NWChem) 7.0.1
--------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2020
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 = t41.emsl.pnl.gov
program = nwchem
date = Mon Mar 14 10:24:39 2022
compiled = Wed_Feb_09_11:38:16_2022
source = /home/bylaska/nwchem-releases/nwchem
nwchem branch = 7.0.0
nwchem revision = nwchem_on_git-3288-gf7ca63f
ga revision = 5.8.1
use scalapack = T
input = /tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H4C7N3O6-tnt-0-/H4C7N3O6.rs.nw
prefix = pspw-pbe0-151724.
data base = /tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H4C7N3O6-tnt-0-/pspw-pbe0-151724.db
status = restart
nproc = 72
time left = 79491s
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 = /tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H4C7N3O6-tnt-0-
0 scratch = /tahoma/emsla51934/Work/SNWC/pspw4-pbe0-H4C7N3O6-tnt-0-
Previous task information
-------------------------
Theory = pspw
Operation = freq
Status = ok
Qmmm = F
Ignore = F
Geometries in the database
--------------------------
Name Natoms Last Modified
-------------------------------- ------ ------------------------
1 driverinitial 20 Sat Mar 12 12:15:13 2022
2 geometry 20 Sun Mar 13 01:37:30 2022
3 reference 20 Sun Mar 13 01:49:56 2022
The geometry named "reference 8 2 minus" is the default for restart
Basis sets in the database
--------------------------
There are no basis sets in the database
NWChem Input Module
-------------------
swnc: ovb theory=pspw xc=pbe0 formula=C7H4N3O6 charge=-1 mult=1
---------------------------------------------------------------
NWChem Nuclear Hessian and Frequency Analysis
---------------------------------------------
NWChem Finite-difference Hessian
--------------------------------
initial hessian
1 2 3 4 5 6 7 8
1 0.5779 -0.1242 0.0047 0.0000 0.0000 0.0000 0.0000 0.0000
2 -0.1244 0.7122 -0.0245 0.0000 0.0000 0.0000 0.0000 0.0000
3 0.0046 -0.0242 0.1659 0.0000 0.0000 0.0000 0.0000 0.0000
4 -0.4197 0.3091 -0.0081 0.7163 -0.0470 -0.0319 0.0000 0.0000
5 0.3097 -0.7667 0.0310 -0.0466 0.7587 -0.0474 0.0000 0.0000
6 -0.0067 0.0315 -0.1139 -0.0319 -0.0473 0.1095 0.0000 0.0000
7 0.0145 0.0301 -0.0041 -0.2626 -0.2607 0.0323 0.1363 0.1380
8 -0.0307 -0.0454 0.0046 -0.2503 -0.5670 0.0579 0.1362 0.2963
9 0.0019 0.0007 -0.0015 0.0302 0.0615 -0.0698 -0.0165 -0.0309
10 -0.0277 -0.0022 0.0011 -0.7213 0.0088 0.0407 -0.0061 0.0091
11 0.0468 0.0070 -0.0041 -0.0038 -0.1159 0.0026 -0.0315 0.0088
12 -0.0040 0.0011 -0.0012 0.0432 0.0001 -0.0651 0.0026 -0.0022
13 -0.4232 0.0150 0.0019 -0.0630 0.0450 -0.0023 0.0002 0.0010
14 0.0028 -0.2268 0.0131 0.0782 0.0131 -0.0011 -0.0056 0.0024
15 -0.0065 0.0138 -0.1243 -0.0033 -0.0033 0.0110 -0.0004 -0.0010
16 -0.0266 -0.0553 0.0010 0.0101 -0.0029 -0.0001 -0.0052 0.0039
17 -0.0179 0.0271 -0.0064 0.0087 -0.0070 0.0006 0.0194 0.0008
18 0.0056 -0.0089 -0.0056 0.0013 0.0006 0.0015 -0.0053 0.0008
19 -0.0017 -0.0026 0.0014 -0.0306 0.0075 0.0027 -0.0180 -0.0081
20 0.0027 -0.0042 -0.0001 -0.0085 0.0028 -0.0005 -0.0138 -0.0017
21 -0.0024 0.0012 -0.0001 0.0056 -0.0044 0.0035 0.0058 0.0029
22 -0.0060 -0.0154 -0.0017 -0.0133 -0.0004 0.0026 0.0002 0.0002
23 0.0016 -0.0106 -0.0004 -0.0008 0.0000 -0.0001 -0.0046 -0.0008
9 10 11 12 13 14 15 16
7 -0.0163 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
8 -0.0311 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0309 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
10 -0.0015 0.3776 -0.0036 -0.0216 0.0000 0.0000 0.0000 0.0000
11 -0.0004 -0.0046 0.0586 -0.0002 0.0000 0.0000 0.0000 0.0000
12 -0.0097 -0.0215 -0.0006 0.0286 0.0000 0.0000 0.0000 0.0000
13 0.0006 -0.0004 0.0037 -0.0013 0.6234 -0.1210 0.0263 0.0000
14 0.0019 0.0057 -0.0118 -0.0002 -0.1193 0.6490 -0.0393 0.0000
15 -0.0089 0.0012 0.0014 0.0155 0.0262 -0.0377 0.1512 0.0000
16 -0.0001 -0.0017 0.0011 0.0004 -0.2697 -0.0277 -0.0014 0.7481
17 -0.0052 -0.0019 -0.0042 0.0021 -0.0390 -0.2190 -0.0039 -0.0720
18 0.0010 0.0002 0.0017 0.0002 0.0005 0.0082 -0.1436 0.1517
19 0.0018 -0.0024 -0.0024 0.0025 0.0318 -0.0277 0.0110 -0.3254
20 0.0019 -0.0008 0.0024 0.0007 0.0310 -0.1266 0.0454 0.1964
21 -0.0009 0.0005 0.0006 0.0018 -0.0051 0.0295 0.0119 -0.0893
22 0.0002 -0.0023 -0.0005 -0.0007 -0.1070 -0.0451 -0.0290 -0.9089
23 0.0014 0.0001 0.0010 -0.0001 -0.0761 0.0054 -0.0199 0.0170
17 18 19 20 21 22 23 24
16 -0.0702 0.1512 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
17 0.7236 -0.1439 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
18 -0.1452 0.3395 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
19 0.1974 -0.0978 0.2202 -0.1739 0.0918 0.0000 0.0000 0.0000
20 -0.8724 0.2554 -0.1729 0.4971 -0.1806 0.0000 0.0000 0.0000
21 0.2617 -0.2862 0.0933 -0.1805 0.1215 0.0000 0.0000 0.0000
22 0.0094 -0.2088 -0.1036 0.1177 -0.0909 0.5611 -0.0491 0.1683
23 -0.2604 0.0230 0.1774 -0.0205 0.0737 -0.0494 0.1556 -0.0357
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
**** gen_hess restart ****
iatom_start = 8
ixyz_start = 3
atom: 8 xyz: 3(+) wall time: 3.8 date: Mon Mar 14 10:24:39 2022
Fixed ion positions: 9 10 11 12 13 14 15 16 17 18
Fixed ion positions: 19 20
Total PSPW energy : -0.1676383951E+03
== Timing ==
cputime in seconds
prologue : 0.908703E+01
main loop : 0.734316E+03
epilogue : 0.155027E+01
total : 0.744953E+03
cputime/step: 0.133512E+02 ( 55 evalulations, 24 linesearches)
== HFX Counters ==
HFX Evalulations = 55
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Mon Mar 14 10:37:05 2022 <<<
atom: 8 xyz: 3(-) wall time: 749.7 date: Mon Mar 14 10:37:05 2022
Fixed ion positions: 9 10 11 12 13 14 15 16 17 18
Fixed ion positions: 19 20
Total PSPW energy : -0.1676383946E+03
== Timing ==
cputime in seconds
prologue : 0.914601E+01
main loop : 0.733544E+03
epilogue : 0.152516E+01
total : 0.744215E+03
cputime/step: 0.133372E+02 ( 55 evalulations, 24 linesearches)
== HFX Counters ==
HFX Evalulations = 55
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Mon Mar 14 10:49:30 2022 <<<
atom: 9 xyz: 1(+) wall time: 1494.6 date: Mon Mar 14 10:49:30 2022
Fixed ion positions: 10 11 12 13 14 15 16 17 18 19
Fixed ion positions: 20
Total PSPW energy : -0.1676383619E+03
== Timing ==
cputime in seconds
prologue : 0.914295E+01
main loop : 0.642328E+03
epilogue : 0.152928E+01
total : 0.653001E+03
cputime/step: 0.133818E+02 ( 48 evalulations, 21 linesearches)
== HFX Counters ==
HFX Evalulations = 48
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Mon Mar 14 11:00:24 2022 <<<
atom: 9 xyz: 1(-) wall time: 2148.3 date: Mon Mar 14 11:00:24 2022
Fixed ion positions: 10 11 12 13 14 15 16 17 18 19
Fixed ion positions: 20
Total PSPW energy : -0.1676383621E+03
== Timing ==
cputime in seconds
prologue : 0.914717E+01
main loop : 0.639979E+03
epilogue : 0.152858E+01
total : 0.650654E+03
cputime/step: 0.133329E+02 ( 48 evalulations, 21 linesearches)
== HFX Counters ==
HFX Evalulations = 48
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Mon Mar 14 11:11:15 2022 <<<
atom: 9 xyz: 2(+) wall time: 2799.7 date: Mon Mar 14 11:11:15 2022
Fixed ion positions: 10 11 12 13 14 15 16 17 18 19
Fixed ion positions: 20
Total PSPW energy : -0.1676383623E+03
== Timing ==
cputime in seconds
prologue : 0.917390E+01
main loop : 0.747461E+03
epilogue : 0.156252E+01
total : 0.758197E+03
cputime/step: 0.133475E+02 ( 56 evalulations, 25 linesearches)
== HFX Counters ==
HFX Evalulations = 56
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Mon Mar 14 11:23:54 2022 <<<
atom: 9 xyz: 2(-) wall time: 3558.6 date: Mon Mar 14 11:23:54 2022
Fixed ion positions: 10 11 12 13 14 15 16 17 18 19
Fixed ion positions: 20
Total PSPW energy : -0.1676383622E+03
== Timing ==
cputime in seconds
prologue : 0.917782E+01
main loop : 0.748523E+03
epilogue : 0.157704E+01
total : 0.759278E+03
cputime/step: 0.133665E+02 ( 56 evalulations, 25 linesearches)
== HFX Counters ==
HFX Evalulations = 56
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Mon Mar 14 11:36:34 2022 <<<
atom: 9 xyz: 3(+) wall time: 4318.8 date: Mon Mar 14 11:36:34 2022
Fixed ion positions: 10 11 12 13 14 15 16 17 18 19
Fixed ion positions: 20
Total PSPW energy : -0.1676383929E+03
== Timing ==
cputime in seconds
prologue : 0.916647E+01
main loop : 0.586772E+03
epilogue : 0.155009E+01
total : 0.597488E+03
cputime/step: 0.133357E+02 ( 44 evalulations, 20 linesearches)
== HFX Counters ==
HFX Evalulations = 44
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Mon Mar 14 11:46:33 2022 <<<
atom: 9 xyz: 3(-) wall time: 4917.2 date: Mon Mar 14 11:46:33 2022
Fixed ion positions: 10 11 12 13 14 15 16 17 18 19
Fixed ion positions: 20
Total PSPW energy : -0.1676383914E+03
== Timing ==
cputime in seconds
prologue : 0.916735E+01
main loop : 0.587668E+03
epilogue : 0.153491E+01
total : 0.598370E+03
cputime/step: 0.133561E+02 ( 44 evalulations, 20 linesearches)
== HFX Counters ==
HFX Evalulations = 44
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Mon Mar 14 11:56:32 2022 <<<
atom: 10 xyz: 1(+) wall time: 5516.3 date: Mon Mar 14 11:56:32 2022
Fixed ion positions: 11 12 13 14 15 16 17 18 19 20
Total PSPW energy : -0.1676383637E+03
== Timing ==
cputime in seconds
prologue : 0.917949E+01
main loop : 0.800270E+03
epilogue : 0.151204E+01
total : 0.810961E+03
cputime/step: 0.133378E+02 ( 60 evalulations, 27 linesearches)
== HFX Counters ==
HFX Evalulations = 60
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Mon Mar 14 12:10:04 2022 <<<
atom: 10 xyz: 1(-) wall time: 6328.1 date: Mon Mar 14 12:10:04 2022
Fixed ion positions: 11 12 13 14 15 16 17 18 19 20
Total PSPW energy : -0.1676383634E+03
== Timing ==
cputime in seconds
prologue : 0.914504E+01
main loop : 0.802730E+03
epilogue : 0.154271E+01
total : 0.813418E+03
cputime/step: 0.133788E+02 ( 60 evalulations, 27 linesearches)
== HFX Counters ==
HFX Evalulations = 60
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Mon Mar 14 12:23:38 2022 <<<
atom: 10 xyz: 2(+) wall time: 7142.2 date: Mon Mar 14 12:23:38 2022
Fixed ion positions: 11 12 13 14 15 16 17 18 19 20
Total PSPW energy : -0.1676383672E+03
== Timing ==
cputime in seconds
prologue : 0.914608E+01
main loop : 0.747044E+03
epilogue : 0.155548E+01
total : 0.757746E+03
cputime/step: 0.133401E+02 ( 56 evalulations, 25 linesearches)
== HFX Counters ==
HFX Evalulations = 56
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Mon Mar 14 12:36:16 2022 <<<
atom: 10 xyz: 2(-) wall time: 7900.6 date: Mon Mar 14 12:36:16 2022
Fixed ion positions: 11 12 13 14 15 16 17 18 19 20
Total PSPW energy : -0.1676383670E+03
== Timing ==
cputime in seconds
prologue : 0.922117E+01
main loop : 0.748176E+03
epilogue : 0.154097E+01
total : 0.758938E+03
cputime/step: 0.133603E+02 ( 56 evalulations, 25 linesearches)
== HFX Counters ==
HFX Evalulations = 56
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Mon Mar 14 12:48:56 2022 <<<
atom: 10 xyz: 3(+) wall time: 8660.5 date: Mon Mar 14 12:48:56 2022
Fixed ion positions: 11 12 13 14 15 16 17 18 19 20
Total PSPW energy : -0.1676383932E+03
== Timing ==
cputime in seconds
prologue : 0.914605E+01
main loop : 0.694528E+03
epilogue : 0.154187E+01
total : 0.705216E+03
cputime/step: 0.133563E+02 ( 52 evalulations, 23 linesearches)
== HFX Counters ==
HFX Evalulations = 52
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Mon Mar 14 13:00:42 2022 <<<
atom: 10 xyz: 3(-) wall time: 9366.5 date: Mon Mar 14 13:00:42 2022
Fixed ion positions: 11 12 13 14 15 16 17 18 19 20
Total PSPW energy : -0.1676383939E+03
== Timing ==
cputime in seconds
prologue : 0.917446E+01
main loop : 0.693764E+03
epilogue : 0.153628E+01
total : 0.704475E+03
cputime/step: 0.133416E+02 ( 52 evalulations, 23 linesearches)
== HFX Counters ==
HFX Evalulations = 52
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Mon Mar 14 13:12:27 2022 <<<
atom: 11 xyz: 1(+) wall time: 10071.8 date: Mon Mar 14 13:12:27 2022
Fixed ion positions: 12 13 14 15 16 17 18 19 20
Total PSPW energy : -0.1676383582E+03
== Timing ==
cputime in seconds
prologue : 0.916492E+01
main loop : 0.734781E+03
epilogue : 0.154315E+01
total : 0.745489E+03
cputime/step: 0.133597E+02 ( 55 evalulations, 24 linesearches)
== HFX Counters ==
HFX Evalulations = 55
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Mon Mar 14 13:24:54 2022 <<<
atom: 11 xyz: 1(-) wall time: 10818.0 date: Mon Mar 14 13:24:54 2022
Fixed ion positions: 12 13 14 15 16 17 18 19 20
Total PSPW energy : -0.1676383588E+03
== Timing ==
cputime in seconds
prologue : 0.915345E+01
main loop : 0.734146E+03
epilogue : 0.153596E+01
total : 0.744835E+03
cputime/step: 0.133481E+02 ( 55 evalulations, 24 linesearches)
== HFX Counters ==
HFX Evalulations = 55
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Mon Mar 14 13:37:19 2022 <<<
atom: 11 xyz: 2(+) wall time: 11563.5 date: Mon Mar 14 13:37:19 2022
Fixed ion positions: 12 13 14 15 16 17 18 19 20
Total PSPW energy : -0.1676383627E+03
== Timing ==
cputime in seconds
prologue : 0.972676E+01
main loop : 0.828492E+03
epilogue : 0.159551E+01
total : 0.839814E+03
cputime/step: 0.133628E+02 ( 62 evalulations, 27 linesearches)
== HFX Counters ==
HFX Evalulations = 62
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Mon Mar 14 13:51:20 2022 <<<
atom: 11 xyz: 2(-) wall time: 12404.1 date: Mon Mar 14 13:51:20 2022
Fixed ion positions: 12 13 14 15 16 17 18 19 20
Total PSPW energy : -0.1676383634E+03
== Timing ==
cputime in seconds
prologue : 0.932746E+01
main loop : 0.856042E+03
epilogue : 0.148305E+01
total : 0.866852E+03
cputime/step: 0.133757E+02 ( 64 evalulations, 28 linesearches)
== HFX Counters ==
HFX Evalulations = 64
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Mon Mar 14 14:05:47 2022 <<<
atom: 11 xyz: 3(+) wall time: 13271.8 date: Mon Mar 14 14:05:47 2022
Fixed ion positions: 12 13 14 15 16 17 18 19 20
Total PSPW energy : -0.1676383871E+03
== Timing ==
cputime in seconds
prologue : 0.973441E+01
main loop : 0.681128E+03
epilogue : 0.155911E+01
total : 0.692421E+03
cputime/step: 0.133554E+02 ( 51 evalulations, 22 linesearches)
== HFX Counters ==
HFX Evalulations = 51
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Mon Mar 14 14:17:21 2022 <<<
atom: 11 xyz: 3(-) wall time: 13964.9 date: Mon Mar 14 14:17:21 2022
Fixed ion positions: 12 13 14 15 16 17 18 19 20
Total PSPW energy : -0.1676383871E+03
== Timing ==
cputime in seconds
prologue : 0.952211E+01
main loop : 0.680939E+03
epilogue : 0.153151E+01
total : 0.691992E+03
cputime/step: 0.133517E+02 ( 51 evalulations, 22 linesearches)
== HFX Counters ==
HFX Evalulations = 51
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Mon Mar 14 14:28:53 2022 <<<
atom: 12 xyz: 1(+) wall time: 14657.9 date: Mon Mar 14 14:28:53 2022
Fixed ion positions: 13 14 15 16 17 18 19 20
Total PSPW energy : -0.1676383687E+03
== Timing ==
cputime in seconds
prologue : 0.924741E+01
main loop : 0.733950E+03
epilogue : 0.160917E+01
total : 0.744807E+03
cputime/step: 0.133445E+02 ( 55 evalulations, 24 linesearches)
== HFX Counters ==
HFX Evalulations = 55
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Mon Mar 14 14:41:19 2022 <<<
atom: 12 xyz: 1(-) wall time: 15403.4 date: Mon Mar 14 14:41:19 2022
Fixed ion positions: 13 14 15 16 17 18 19 20
Total PSPW energy : -0.1676383690E+03
== Timing ==
cputime in seconds
prologue : 0.941685E+01
main loop : 0.734199E+03
epilogue : 0.152857E+01
total : 0.745144E+03
cputime/step: 0.133491E+02 ( 55 evalulations, 24 linesearches)
== HFX Counters ==
HFX Evalulations = 55
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Mon Mar 14 14:53:45 2022 <<<
atom: 12 xyz: 2(+) wall time: 16149.4 date: Mon Mar 14 14:53:45 2022
Fixed ion positions: 13 14 15 16 17 18 19 20
Total PSPW energy : -0.1676383933E+03
== Timing ==
cputime in seconds
prologue : 0.912060E+01
main loop : 0.682943E+03
epilogue : 0.152542E+01
total : 0.693589E+03
cputime/step: 0.133910E+02 ( 51 evalulations, 22 linesearches)
== HFX Counters ==
HFX Evalulations = 51
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Mon Mar 14 15:05:19 2022 <<<
atom: 12 xyz: 2(-) wall time: 16843.7 date: Mon Mar 14 15:05:19 2022
Fixed ion positions: 13 14 15 16 17 18 19 20
Total PSPW energy : -0.1676383915E+03
== Timing ==
cputime in seconds
prologue : 0.910385E+01
main loop : 0.681504E+03
epilogue : 0.157985E+01
total : 0.692188E+03
cputime/step: 0.133628E+02 ( 51 evalulations, 22 linesearches)
== HFX Counters ==
HFX Evalulations = 51
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Mon Mar 14 15:16:52 2022 <<<
atom: 12 xyz: 3(+) wall time: 17536.6 date: Mon Mar 14 15:16:52 2022
Fixed ion positions: 13 14 15 16 17 18 19 20
Total PSPW energy : -0.1676383979E+03
== Timing ==
cputime in seconds
prologue : 0.916120E+01
main loop : 0.735026E+03
epilogue : 0.155251E+01
total : 0.745740E+03
cputime/step: 0.133641E+02 ( 55 evalulations, 24 linesearches)
== HFX Counters ==
HFX Evalulations = 55
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Mon Mar 14 15:29:19 2022 <<<
atom: 12 xyz: 3(-) wall time: 18283.1 date: Mon Mar 14 15:29:19 2022
Fixed ion positions: 13 14 15 16 17 18 19 20
Total PSPW energy : -0.1676383984E+03
== Timing ==
cputime in seconds
prologue : 0.913766E+01
main loop : 0.735802E+03
epilogue : 0.155136E+01
total : 0.746491E+03
cputime/step: 0.133782E+02 ( 55 evalulations, 24 linesearches)
== HFX Counters ==
HFX Evalulations = 55
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Mon Mar 14 15:41:46 2022 <<<
atom: 13 xyz: 1(+) wall time: 19030.4 date: Mon Mar 14 15:41:46 2022
Fixed ion positions: 14 15 16 17 18 19 20
Total PSPW energy : -0.1676383856E+03
== Timing ==
cputime in seconds
prologue : 0.916345E+01
main loop : 0.681844E+03
epilogue : 0.156574E+01
total : 0.692573E+03
cputime/step: 0.133695E+02 ( 51 evalulations, 22 linesearches)
== HFX Counters ==
HFX Evalulations = 51
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Mon Mar 14 15:53:19 2022 <<<
atom: 13 xyz: 1(-) wall time: 19723.8 date: Mon Mar 14 15:53:19 2022
Fixed ion positions: 14 15 16 17 18 19 20
Total PSPW energy : -0.1676383876E+03
== Timing ==
cputime in seconds
prologue : 0.915936E+01
main loop : 0.681886E+03
epilogue : 0.157077E+01
total : 0.692616E+03
cputime/step: 0.133703E+02 ( 51 evalulations, 22 linesearches)
== HFX Counters ==
HFX Evalulations = 51
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Mon Mar 14 16:04:53 2022 <<<
atom: 13 xyz: 2(+) wall time: 20417.2 date: Mon Mar 14 16:04:53 2022
Fixed ion positions: 14 15 16 17 18 19 20
Total PSPW energy : -0.1676383753E+03
== Timing ==
cputime in seconds
prologue : 0.935307E+01
main loop : 0.709093E+03
epilogue : 0.157320E+01
total : 0.720020E+03
cputime/step: 0.133791E+02 ( 53 evalulations, 23 linesearches)
== HFX Counters ==
HFX Evalulations = 53
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Mon Mar 14 16:16:54 2022 <<<
atom: 13 xyz: 2(-) wall time: 21138.0 date: Mon Mar 14 16:16:54 2022
Fixed ion positions: 14 15 16 17 18 19 20
Total PSPW energy : -0.1676383757E+03
== Timing ==
cputime in seconds
prologue : 0.918454E+01
main loop : 0.708211E+03
epilogue : 0.154993E+01
total : 0.718945E+03
cputime/step: 0.133625E+02 ( 53 evalulations, 23 linesearches)
== HFX Counters ==
HFX Evalulations = 53
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Mon Mar 14 16:28:54 2022 <<<
atom: 13 xyz: 3(+) wall time: 21858.0 date: Mon Mar 14 16:28:54 2022
Fixed ion positions: 14 15 16 17 18 19 20
Total PSPW energy : -0.1676383981E+03
== Timing ==
cputime in seconds
prologue : 0.931907E+01
main loop : 0.734661E+03
epilogue : 0.153451E+01
total : 0.745515E+03
cputime/step: 0.133575E+02 ( 55 evalulations, 24 linesearches)
== HFX Counters ==
HFX Evalulations = 55
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Mon Mar 14 16:41:20 2022 <<<
atom: 13 xyz: 3(-) wall time: 22604.3 date: Mon Mar 14 16:41:20 2022
Fixed ion positions: 14 15 16 17 18 19 20
Total PSPW energy : -0.1676383982E+03
== Timing ==
cputime in seconds
prologue : 0.914505E+01
main loop : 0.734380E+03
epilogue : 0.149870E+01
total : 0.745023E+03
cputime/step: 0.133524E+02 ( 55 evalulations, 24 linesearches)
== HFX Counters ==
HFX Evalulations = 55
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Mon Mar 14 16:53:46 2022 <<<
atom: 14 xyz: 1(+) wall time: 23350.2 date: Mon Mar 14 16:53:46 2022
Fixed ion positions: 15 16 17 18 19 20
Total PSPW energy : -0.1676383621E+03
== Timing ==
cputime in seconds
prologue : 0.928416E+01
main loop : 0.748907E+03
epilogue : 0.153048E+01
total : 0.759722E+03
cputime/step: 0.133733E+02 ( 56 evalulations, 25 linesearches)
== HFX Counters ==
HFX Evalulations = 56
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Mon Mar 14 17:06:26 2022 <<<
atom: 14 xyz: 1(-) wall time: 24110.8 date: Mon Mar 14 17:06:26 2022
Fixed ion positions: 15 16 17 18 19 20
Total PSPW energy : -0.1676383638E+03
== Timing ==
cputime in seconds
prologue : 0.916625E+01
main loop : 0.748331E+03
epilogue : 0.150875E+01
total : 0.759006E+03
cputime/step: 0.133630E+02 ( 56 evalulations, 25 linesearches)
== HFX Counters ==
HFX Evalulations = 56
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Mon Mar 14 17:19:06 2022 <<<
atom: 14 xyz: 2(+) wall time: 24870.5 date: Mon Mar 14 17:19:06 2022
Fixed ion positions: 15 16 17 18 19 20
Total PSPW energy : -0.1676383618E+03
== Timing ==
cputime in seconds
prologue : 0.945011E+01
main loop : 0.641621E+03
epilogue : 0.151868E+01
total : 0.652589E+03
cputime/step: 0.133671E+02 ( 48 evalulations, 21 linesearches)
== HFX Counters ==
HFX Evalulations = 48
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Mon Mar 14 17:30:00 2022 <<<
atom: 14 xyz: 2(-) wall time: 25524.2 date: Mon Mar 14 17:30:00 2022
Fixed ion positions: 15 16 17 18 19 20
Total PSPW energy : -0.1676383613E+03
== Timing ==
cputime in seconds
prologue : 0.914634E+01
main loop : 0.641238E+03
epilogue : 0.152222E+01
total : 0.651907E+03
cputime/step: 0.133591E+02 ( 48 evalulations, 21 linesearches)
== HFX Counters ==
HFX Evalulations = 48
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Mon Mar 14 17:40:52 2022 <<<
atom: 14 xyz: 3(+) wall time: 26176.8 date: Mon Mar 14 17:40:52 2022
Fixed ion positions: 15 16 17 18 19 20
Total PSPW energy : -0.1676383916E+03
== Timing ==
cputime in seconds
prologue : 0.912137E+01
main loop : 0.587843E+03
epilogue : 0.150782E+01
total : 0.598472E+03
cputime/step: 0.133601E+02 ( 44 evalulations, 20 linesearches)
== HFX Counters ==
HFX Evalulations = 44
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Mon Mar 14 17:50:52 2022 <<<
atom: 14 xyz: 3(-) wall time: 26776.0 date: Mon Mar 14 17:50:52 2022
Fixed ion positions: 15 16 17 18 19 20
Total PSPW energy : -0.1676383926E+03
== Timing ==
cputime in seconds
prologue : 0.914666E+01
main loop : 0.587572E+03
epilogue : 0.152884E+01
total : 0.598247E+03
cputime/step: 0.133539E+02 ( 44 evalulations, 20 linesearches)
== HFX Counters ==
HFX Evalulations = 44
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Mon Mar 14 18:00:50 2022 <<<
atom: 15 xyz: 1(+) wall time: 27374.9 date: Mon Mar 14 18:00:51 2022
Fixed ion positions: 16 17 18 19 20
Total PSPW energy : -0.1676383729E+03
== Timing ==
cputime in seconds
prologue : 0.914105E+01
main loop : 0.761228E+03
epilogue : 0.154191E+01
total : 0.771911E+03
cputime/step: 0.133549E+02 ( 57 evalulations, 25 linesearches)
== HFX Counters ==
HFX Evalulations = 57
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Mon Mar 14 18:13:43 2022 <<<
atom: 15 xyz: 1(-) wall time: 28147.6 date: Mon Mar 14 18:13:43 2022
Fixed ion positions: 16 17 18 19 20
Total PSPW energy : -0.1676383731E+03
== Timing ==
cputime in seconds
prologue : 0.913770E+01
main loop : 0.747004E+03
epilogue : 0.154995E+01
total : 0.757691E+03
cputime/step: 0.133393E+02 ( 56 evalulations, 25 linesearches)
== HFX Counters ==
HFX Evalulations = 56
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Mon Mar 14 18:26:22 2022 <<<
atom: 15 xyz: 2(+) wall time: 28906.0 date: Mon Mar 14 18:26:22 2022
Fixed ion positions: 16 17 18 19 20
Total PSPW energy : -0.1676383637E+03
== Timing ==
cputime in seconds
prologue : 0.916179E+01
main loop : 0.696381E+03
epilogue : 0.153185E+01
total : 0.707075E+03
cputime/step: 0.133919E+02 ( 52 evalulations, 23 linesearches)
== HFX Counters ==
HFX Evalulations = 52
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Mon Mar 14 18:38:09 2022 <<<
atom: 15 xyz: 2(-) wall time: 29613.8 date: Mon Mar 14 18:38:09 2022
Fixed ion positions: 16 17 18 19 20
Total PSPW energy : -0.1676383633E+03
== Timing ==
cputime in seconds
prologue : 0.917339E+01
main loop : 0.694861E+03
epilogue : 0.151693E+01
total : 0.705551E+03
cputime/step: 0.133627E+02 ( 52 evalulations, 23 linesearches)
== HFX Counters ==
HFX Evalulations = 52
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Mon Mar 14 18:49:56 2022 <<<
atom: 15 xyz: 3(+) wall time: 30320.2 date: Mon Mar 14 18:49:56 2022
Fixed ion positions: 16 17 18 19 20
Total PSPW energy : -0.1676383930E+03
== Timing ==
cputime in seconds
prologue : 0.913718E+01
main loop : 0.694902E+03
epilogue : 0.151121E+01
total : 0.705551E+03
cputime/step: 0.133635E+02 ( 52 evalulations, 23 linesearches)
== HFX Counters ==
HFX Evalulations = 52
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Mon Mar 14 19:01:42 2022 <<<
atom: 15 xyz: 3(-) wall time: 31026.6 date: Mon Mar 14 19:01:42 2022
Fixed ion positions: 16 17 18 19 20
Total PSPW energy : -0.1676383926E+03
== Timing ==
cputime in seconds
prologue : 0.930146E+01
main loop : 0.693662E+03
epilogue : 0.153060E+01
total : 0.704494E+03
cputime/step: 0.133397E+02 ( 52 evalulations, 23 linesearches)
== HFX Counters ==
HFX Evalulations = 52
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Mon Mar 14 19:13:27 2022 <<<
atom: 16 xyz: 1(+) wall time: 31731.8 date: Mon Mar 14 19:13:27 2022
Fixed ion positions: 17 18 19 20
Total PSPW energy : -0.1676383671E+03
== Timing ==
cputime in seconds
prologue : 0.918912E+01
main loop : 0.868271E+03
epilogue : 0.150597E+01
total : 0.878966E+03
cputime/step: 0.133580E+02 ( 65 evalulations, 29 linesearches)
== HFX Counters ==
HFX Evalulations = 65
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Mon Mar 14 19:28:07 2022 <<<
atom: 16 xyz: 1(-) wall time: 32611.6 date: Mon Mar 14 19:28:07 2022
Fixed ion positions: 17 18 19 20
Total PSPW energy : -0.1676383673E+03
== Timing ==
cputime in seconds
prologue : 0.912750E+01
main loop : 0.882595E+03
epilogue : 0.149026E+01
total : 0.893213E+03
cputime/step: 0.133727E+02 ( 66 evalulations, 29 linesearches)
== HFX Counters ==
HFX Evalulations = 66
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Mon Mar 14 19:43:01 2022 <<<
atom: 16 xyz: 2(+) wall time: 33505.5 date: Mon Mar 14 19:43:01 2022
Fixed ion positions: 17 18 19 20
Total PSPW energy : -0.1676383567E+03
== Timing ==
cputime in seconds
prologue : 0.915608E+01
main loop : 0.707887E+03
epilogue : 0.152937E+01
total : 0.718572E+03
cputime/step: 0.133564E+02 ( 53 evalulations, 23 linesearches)
== HFX Counters ==
HFX Evalulations = 53
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Mon Mar 14 19:55:00 2022 <<<
atom: 16 xyz: 2(-) wall time: 34224.8 date: Mon Mar 14 19:55:00 2022
Fixed ion positions: 17 18 19 20
Total PSPW energy : -0.1676383569E+03
== Timing ==
cputime in seconds
prologue : 0.917230E+01
main loop : 0.709148E+03
epilogue : 0.152381E+01
total : 0.719844E+03
cputime/step: 0.133802E+02 ( 53 evalulations, 23 linesearches)
== HFX Counters ==
HFX Evalulations = 53
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Mon Mar 14 20:07:01 2022 <<<
atom: 16 xyz: 3(+) wall time: 34945.4 date: Mon Mar 14 20:07:01 2022
Fixed ion positions: 17 18 19 20
Total PSPW energy : -0.1676383854E+03
== Timing ==
cputime in seconds
prologue : 0.916556E+01
main loop : 0.709167E+03
epilogue : 0.151778E+01
total : 0.719850E+03
cputime/step: 0.133805E+02 ( 53 evalulations, 23 linesearches)
== HFX Counters ==
HFX Evalulations = 53
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Mon Mar 14 20:19:02 2022 <<<
atom: 16 xyz: 3(-) wall time: 35666.0 date: Mon Mar 14 20:19:02 2022
Fixed ion positions: 17 18 19 20
Total PSPW energy : -0.1676383863E+03
== Timing ==
cputime in seconds
prologue : 0.919679E+01
main loop : 0.682062E+03
epilogue : 0.152287E+01
total : 0.692782E+03
cputime/step: 0.133738E+02 ( 51 evalulations, 22 linesearches)
== HFX Counters ==
HFX Evalulations = 51
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Mon Mar 14 20:30:35 2022 <<<
atom: 17 xyz: 1(+) wall time: 36359.6 date: Mon Mar 14 20:30:35 2022
Fixed ion positions: 18 19 20
Total PSPW energy : -0.1676383842E+03
== Timing ==
cputime in seconds
prologue : 0.917198E+01
main loop : 0.680806E+03
epilogue : 0.155628E+01
total : 0.691534E+03
cputime/step: 0.133491E+02 ( 51 evalulations, 22 linesearches)
== HFX Counters ==
HFX Evalulations = 51
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Mon Mar 14 20:42:08 2022 <<<
atom: 17 xyz: 1(-) wall time: 37051.9 date: Mon Mar 14 20:42:08 2022
Fixed ion positions: 18 19 20
Total PSPW energy : -0.1676383843E+03
== Timing ==
cputime in seconds
prologue : 0.925888E+01
main loop : 0.681364E+03
epilogue : 0.153068E+01
total : 0.692154E+03
cputime/step: 0.133601E+02 ( 51 evalulations, 22 linesearches)
== HFX Counters ==
HFX Evalulations = 51
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Mon Mar 14 20:53:41 2022 <<<
atom: 17 xyz: 2(+) wall time: 37745.2 date: Mon Mar 14 20:53:41 2022
Fixed ion positions: 18 19 20
Total PSPW energy : -0.1676383777E+03
== Timing ==
cputime in seconds
prologue : 0.919572E+01
main loop : 0.734112E+03
epilogue : 0.152636E+01
total : 0.744834E+03
cputime/step: 0.133475E+02 ( 55 evalulations, 24 linesearches)
== HFX Counters ==
HFX Evalulations = 55
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Mon Mar 14 21:06:06 2022 <<<
atom: 17 xyz: 2(-) wall time: 38490.9 date: Mon Mar 14 21:06:06 2022
Fixed ion positions: 18 19 20
Total PSPW energy : -0.1676383758E+03
== Timing ==
cputime in seconds
prologue : 0.919331E+01
main loop : 0.734693E+03
epilogue : 0.152499E+01
total : 0.745411E+03
cputime/step: 0.133581E+02 ( 55 evalulations, 24 linesearches)
== HFX Counters ==
HFX Evalulations = 55
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Mon Mar 14 21:18:33 2022 <<<
atom: 17 xyz: 3(+) wall time: 39237.2 date: Mon Mar 14 21:18:33 2022
Fixed ion positions: 18 19 20
Total PSPW energy : -0.1676383964E+03
== Timing ==
cputime in seconds
prologue : 0.919266E+01
main loop : 0.734430E+03
epilogue : 0.152869E+01
total : 0.745152E+03
cputime/step: 0.133533E+02 ( 55 evalulations, 24 linesearches)
== HFX Counters ==
HFX Evalulations = 55
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Mon Mar 14 21:30:59 2022 <<<
atom: 17 xyz: 3(-) wall time: 39983.2 date: Mon Mar 14 21:30:59 2022
Fixed ion positions: 18 19 20
Total PSPW energy : -0.1676383970E+03
== Timing ==
cputime in seconds
prologue : 0.914383E+01
main loop : 0.736737E+03
epilogue : 0.155288E+01
total : 0.747433E+03
cputime/step: 0.133952E+02 ( 55 evalulations, 24 linesearches)
== HFX Counters ==
HFX Evalulations = 55
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Mon Mar 14 21:43:27 2022 <<<
atom: 18 xyz: 1(+) wall time: 40731.4 date: Mon Mar 14 21:43:27 2022
Fixed ion positions: 19 20
Total PSPW energy : -0.1676383897E+03
== Timing ==
cputime in seconds
prologue : 0.937779E+01
main loop : 0.680583E+03
epilogue : 0.154943E+01
total : 0.691511E+03
cputime/step: 0.133448E+02 ( 51 evalulations, 22 linesearches)
== HFX Counters ==
HFX Evalulations = 51
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Mon Mar 14 21:54:59 2022 <<<
atom: 18 xyz: 1(-) wall time: 41423.8 date: Mon Mar 14 21:54:59 2022
Fixed ion positions: 19 20
Total PSPW energy : -0.1676383896E+03
== Timing ==
cputime in seconds
prologue : 0.916117E+01
main loop : 0.681343E+03
epilogue : 0.152564E+01
total : 0.692030E+03
cputime/step: 0.133597E+02 ( 51 evalulations, 22 linesearches)
== HFX Counters ==
HFX Evalulations = 51
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Mon Mar 14 22:06:32 2022 <<<
atom: 18 xyz: 2(+) wall time: 42116.6 date: Mon Mar 14 22:06:32 2022
Fixed ion positions: 19 20
Total PSPW energy : -0.1676383734E+03
== Timing ==
cputime in seconds
prologue : 0.927888E+01
main loop : 0.734135E+03
epilogue : 0.153749E+01
total : 0.744951E+03
cputime/step: 0.133479E+02 ( 55 evalulations, 24 linesearches)
== HFX Counters ==
HFX Evalulations = 55
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Mon Mar 14 22:18:58 2022 <<<
atom: 18 xyz: 2(-) wall time: 42862.6 date: Mon Mar 14 22:18:58 2022
Fixed ion positions: 19 20
Total PSPW energy : -0.1676383719E+03
== Timing ==
cputime in seconds
prologue : 0.921153E+01
main loop : 0.734940E+03
epilogue : 0.154015E+01
total : 0.745692E+03
cputime/step: 0.133626E+02 ( 55 evalulations, 24 linesearches)
== HFX Counters ==
HFX Evalulations = 55
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Mon Mar 14 22:31:25 2022 <<<
atom: 18 xyz: 3(+) wall time: 43609.2 date: Mon Mar 14 22:31:25 2022
Fixed ion positions: 19 20
Total PSPW energy : -0.1676383967E+03
== Timing ==
cputime in seconds
prologue : 0.913856E+01
main loop : 0.761149E+03
epilogue : 0.152373E+01
total : 0.771811E+03
cputime/step: 0.133535E+02 ( 57 evalulations, 25 linesearches)
== HFX Counters ==
HFX Evalulations = 57
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Mon Mar 14 22:44:17 2022 <<<
atom: 18 xyz: 3(-) wall time: 44381.7 date: Mon Mar 14 22:44:17 2022
Fixed ion positions: 19 20
Total PSPW energy : -0.1676383969E+03
== Timing ==
cputime in seconds
prologue : 0.915422E+01
main loop : 0.733605E+03
epilogue : 0.153132E+01
total : 0.744291E+03
cputime/step: 0.133383E+02 ( 55 evalulations, 24 linesearches)
== HFX Counters ==
HFX Evalulations = 55
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Mon Mar 14 22:56:42 2022 <<<
atom: 19 xyz: 1(+) wall time: 45126.7 date: Mon Mar 14 22:56:42 2022
Fixed ion positions: 20
Total PSPW energy : -0.1676383815E+03
== Timing ==
cputime in seconds
prologue : 0.914985E+01
main loop : 0.427072E+03
epilogue : 0.146407E+01
total : 0.437686E+03
cputime/step: 0.133460E+02 ( 32 evalulations, 14 linesearches)
== HFX Counters ==
HFX Evalulations = 32
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Mon Mar 14 23:04:01 2022 <<<
atom: 19 xyz: 1(-) wall time: 45565.1 date: Mon Mar 14 23:04:01 2022
Fixed ion positions: 20
Total PSPW energy : -0.1676383815E+03
== Timing ==
cputime in seconds
prologue : 0.909693E+01
main loop : 0.427231E+03
epilogue : 0.152735E+01
total : 0.437855E+03
cputime/step: 0.133510E+02 ( 32 evalulations, 14 linesearches)
== HFX Counters ==
HFX Evalulations = 32
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Mon Mar 14 23:11:19 2022 <<<
atom: 19 xyz: 2(+) wall time: 46003.7 date: Mon Mar 14 23:11:19 2022
Fixed ion positions: 20
Total PSPW energy : -0.1676383971E+03
== Timing ==
cputime in seconds
prologue : 0.914734E+01
main loop : 0.400389E+03
epilogue : 0.146511E+01
total : 0.411001E+03
cputime/step: 0.133463E+02 ( 30 evalulations, 13 linesearches)
== HFX Counters ==
HFX Evalulations = 30
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Mon Mar 14 23:18:11 2022 <<<
atom: 19 xyz: 2(-) wall time: 46415.4 date: Mon Mar 14 23:18:11 2022
Fixed ion positions: 20
Total PSPW energy : -0.1676383971E+03
== Timing ==
cputime in seconds
prologue : 0.914898E+01
main loop : 0.400745E+03
epilogue : 0.147969E+01
total : 0.411374E+03
cputime/step: 0.133582E+02 ( 30 evalulations, 13 linesearches)
== HFX Counters ==
HFX Evalulations = 30
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Mon Mar 14 23:25:03 2022 <<<
atom: 19 xyz: 3(+) wall time: 46827.6 date: Mon Mar 14 23:25:03 2022
Fixed ion positions: 20
Total PSPW energy : -0.1676383981E+03
== Timing ==
cputime in seconds
prologue : 0.910966E+01
main loop : 0.481400E+03
epilogue : 0.153062E+01
total : 0.492040E+03
cputime/step: 0.133722E+02 ( 36 evalulations, 16 linesearches)
== HFX Counters ==
HFX Evalulations = 36
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Mon Mar 14 23:33:16 2022 <<<
atom: 19 xyz: 3(-) wall time: 47320.5 date: Mon Mar 14 23:33:16 2022
Fixed ion positions: 20
Total PSPW energy : -0.1676383985E+03
== Timing ==
cputime in seconds
prologue : 0.917469E+01
main loop : 0.480349E+03
epilogue : 0.153442E+01
total : 0.491058E+03
cputime/step: 0.133430E+02 ( 36 evalulations, 16 linesearches)
== HFX Counters ==
HFX Evalulations = 36
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Mon Mar 14 23:41:28 2022 <<<
atom: 20 xyz: 1(+) wall time: 47812.4 date: Mon Mar 14 23:41:28 2022
Total PSPW energy : -0.1676383931E+03
== Timing ==
cputime in seconds
prologue : 0.918799E+01
main loop : 0.426992E+03
epilogue : 0.146391E+01
total : 0.437644E+03
cputime/step: 0.133435E+02 ( 32 evalulations, 14 linesearches)
== HFX Counters ==
HFX Evalulations = 32
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Mon Mar 14 23:48:47 2022 <<<
atom: 20 xyz: 1(-) wall time: 48250.9 date: Mon Mar 14 23:48:47 2022
Total PSPW energy : -0.1676383936E+03
== Timing ==
cputime in seconds
prologue : 0.911220E+01
main loop : 0.427414E+03
epilogue : 0.149993E+01
total : 0.438027E+03
cputime/step: 0.133567E+02 ( 32 evalulations, 14 linesearches)
== HFX Counters ==
HFX Evalulations = 32
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Mon Mar 14 23:56:05 2022 <<<
atom: 20 xyz: 2(+) wall time: 48689.7 date: Mon Mar 14 23:56:05 2022
Total PSPW energy : -0.1676383855E+03
== Timing ==
cputime in seconds
prologue : 0.916016E+01
main loop : 0.427587E+03
epilogue : 0.151017E+01
total : 0.438257E+03
cputime/step: 0.133621E+02 ( 32 evalulations, 14 linesearches)
== HFX Counters ==
HFX Evalulations = 32
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Tue Mar 15 00:03:25 2022 <<<
atom: 20 xyz: 2(-) wall time: 49129.0 date: Tue Mar 15 00:03:25 2022
Total PSPW energy : -0.1676383850E+03
== Timing ==
cputime in seconds
prologue : 0.914298E+01
main loop : 0.428569E+03
epilogue : 0.152800E+01
total : 0.439240E+03
cputime/step: 0.133928E+02 ( 32 evalulations, 14 linesearches)
== HFX Counters ==
HFX Evalulations = 32
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Tue Mar 15 00:10:45 2022 <<<
atom: 20 xyz: 3(+) wall time: 49569.0 date: Tue Mar 15 00:10:45 2022
Total PSPW energy : -0.1676383982E+03
== Timing ==
cputime in seconds
prologue : 0.915739E+01
main loop : 0.480955E+03
epilogue : 0.151916E+01
total : 0.491631E+03
cputime/step: 0.133599E+02 ( 36 evalulations, 16 linesearches)
== HFX Counters ==
HFX Evalulations = 36
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Tue Mar 15 00:18:57 2022 <<<
atom: 20 xyz: 3(-) wall time: 50061.5 date: Tue Mar 15 00:18:57 2022
Total PSPW energy : -0.1676383984E+03
== Timing ==
cputime in seconds
prologue : 0.917054E+01
main loop : 0.480425E+03
epilogue : 0.153099E+01
total : 0.491127E+03
cputime/step: 0.133451E+02 ( 36 evalulations, 16 linesearches)
== HFX Counters ==
HFX Evalulations = 36
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Tue Mar 15 00:27:09 2022 <<<
finite difference hessian delta = 1.000000000000000E-002
1 2 3 4 5 6 7 8
1 0.5779 -0.1243 0.0047 -0.2099 0.1548 -0.0033 0.0072 -0.0154
2 -0.1243 0.7122 -0.0244 0.1545 -0.3833 0.0158 0.0150 -0.0227
3 0.0047 -0.0244 0.1659 -0.0041 0.0155 -0.0570 -0.0020 0.0023
4 -0.2099 0.1545 -0.0041 0.7163 -0.0468 -0.0319 -0.1313 -0.1251
5 0.1548 -0.3833 0.0155 -0.0468 0.7587 -0.0474 -0.1304 -0.2835
6 -0.0033 0.0158 -0.0570 -0.0319 -0.0474 0.1095 0.0161 0.0290
7 0.0072 0.0150 -0.0020 -0.1313 -0.1304 0.0161 0.1363 0.1371
8 -0.0154 -0.0227 0.0023 -0.1251 -0.2835 0.0290 0.1371 0.2963
9 0.0010 0.0003 -0.0008 0.0151 0.0308 -0.0349 -0.0164 -0.0310
10 -0.0139 -0.0011 0.0006 -0.3606 0.0044 0.0204 -0.0031 0.0045
11 0.0234 0.0035 -0.0021 -0.0019 -0.0579 0.0013 -0.0157 0.0044
12 -0.0020 0.0006 -0.0006 0.0216 0.0001 -0.0326 0.0013 -0.0011
13 -0.2116 0.0075 0.0010 -0.0315 0.0225 -0.0012 0.0001 0.0005
14 0.0014 -0.1134 0.0066 0.0391 0.0065 -0.0006 -0.0028 0.0012
15 -0.0033 0.0069 -0.0622 -0.0017 -0.0017 0.0055 -0.0002 -0.0005
16 -0.0133 -0.0277 0.0005 0.0050 -0.0015 -0.0001 -0.0026 0.0019
17 -0.0089 0.0136 -0.0032 0.0044 -0.0035 0.0003 0.0097 0.0004
18 0.0028 -0.0045 -0.0028 0.0006 0.0003 0.0008 -0.0027 0.0004
19 -0.0009 -0.0013 0.0007 -0.0153 0.0037 0.0013 -0.0090 -0.0041
20 0.0014 -0.0021 -0.0001 -0.0042 0.0014 -0.0002 -0.0069 -0.0009
21 -0.0012 0.0006 -0.0001 0.0028 -0.0022 0.0018 0.0029 0.0015
22 -0.0030 -0.0077 -0.0009 -0.0067 -0.0002 0.0013 0.0001 0.0001
23 0.0008 -0.0053 -0.0002 -0.0004 0.0000 -0.0000 -0.0023 -0.0004
24 -0.0007 0.0001 0.0041 -0.0021 0.0004 0.0008 0.0006 -0.0002
25 -0.0186 0.0335 -0.0021 -0.0053 -0.0031 0.0004 -0.0009 -0.0001
26 0.0323 0.0183 -0.0022 -0.0044 0.0047 -0.0008 0.0011 -0.0007
27 -0.0013 0.0001 0.0013 -0.0004 0.0000 0.0017 -0.0003 -0.0001
28 -0.0152 -0.0160 0.0016 0.0020 0.0046 -0.0001 -0.0006 0.0003
29 -0.0131 0.0014 0.0000 0.0046 -0.0042 0.0002 -0.0001 -0.0005
30 0.0001 -0.0004 -0.0056 -0.0002 0.0003 -0.0002 -0.0000 -0.0000
31 -0.0010 0.0021 0.0000 0.0007 -0.0009 0.0001 0.0003 0.0006
32 0.0009 -0.0022 0.0001 -0.0020 0.0034 -0.0002 -0.0004 -0.0009
33 -0.0001 0.0001 -0.0008 0.0001 -0.0001 0.0001 0.0000 0.0000
34 -0.0024 0.0025 -0.0001 0.0000 0.0023 -0.0001 -0.0004 -0.0000
35 0.0006 -0.0005 0.0001 0.0009 -0.0007 0.0001 0.0001 -0.0001
36 -0.0000 0.0000 0.0002 -0.0001 0.0001 -0.0001 -0.0000 -0.0000
37 -0.0000 -0.0008 0.0001 0.0003 0.0010 -0.0000 0.0000 0.0002
38 0.0006 -0.0036 0.0002 0.0015 -0.0015 0.0001 0.0002 0.0001
39 -0.0000 0.0002 0.0002 -0.0001 0.0001 -0.0001 -0.0000 0.0000
40 0.0390 0.0031 -0.0016 -0.0011 -0.0068 -0.0001 0.0030 -0.0009
41 0.0064 -0.0386 0.0018 -0.0034 -0.0016 0.0004 -0.0001 -0.0014
42 0.0002 0.0021 0.0010 -0.0001 -0.0002 0.0017 0.0001 0.0001
43 -0.1327 -0.0379 0.0054 0.0238 0.0097 -0.0012 -0.0020 0.0040
44 -0.0348 -0.1928 0.0057 -0.0075 -0.0478 0.0025 0.0032 -0.0030
45 0.0035 0.0021 -0.0624 -0.0009 0.0032 0.0053 0.0004 0.0010
46 -0.0098 -0.0123 -0.0017 -0.0020 0.0108 -0.0005 -0.0019 0.0007
47 -0.0324 0.0099 -0.0003 -0.0009 0.0014 0.0001 0.0011 -0.0010
48 -0.0000 0.0021 -0.0032 0.0006 0.0004 0.0012 0.0005 -0.0001
49 -0.0032 0.0025 0.0002 -0.0055 -0.0122 0.0011 -0.0005 -0.0006
50 -0.0002 0.0011 0.0003 -0.0060 -0.0099 0.0016 -0.0031 0.0001
51 -0.0001 -0.0011 -0.0002 -0.0003 0.0031 0.0016 0.0005 0.0001
52 -0.0060 0.0030 -0.0010 -0.0015 -0.0026 0.0004 0.0004 -0.0002
53 -0.0051 -0.0010 -0.0004 -0.0045 -0.0048 0.0012 -0.0012 -0.0005
54 -0.0002 -0.0001 0.0044 -0.0004 -0.0013 0.0005 -0.0003 -0.0000
55 0.0037 -0.0009 0.0001 0.0016 -0.0024 0.0001 -0.0001 -0.0010
56 -0.0036 -0.0040 0.0005 -0.0014 0.0002 0.0001 -0.0001 0.0002
57 0.0000 0.0003 0.0044 -0.0000 0.0000 0.0011 0.0001 0.0001
58 -0.0042 0.0013 0.0001 -0.0010 0.0005 0.0000 -0.0003 0.0002
59 0.0033 0.0035 -0.0001 -0.0010 0.0026 -0.0001 0.0003 0.0010
60 -0.0003 0.0003 0.0043 -0.0000 0.0001 0.0011 -0.0000 -0.0000
9 10 11 12 13 14 15 16
1 0.0010 -0.0139 0.0234 -0.0020 -0.2116 0.0014 -0.0033 -0.0133
2 0.0003 -0.0011 0.0035 0.0006 0.0075 -0.1134 0.0069 -0.0277
3 -0.0008 0.0006 -0.0021 -0.0006 0.0010 0.0066 -0.0622 0.0005
4 0.0151 -0.3606 -0.0019 0.0216 -0.0315 0.0391 -0.0017 0.0050
5 0.0308 0.0044 -0.0579 0.0001 0.0225 0.0065 -0.0017 -0.0015
6 -0.0349 0.0204 0.0013 -0.0326 -0.0012 -0.0006 0.0055 -0.0001
7 -0.0164 -0.0031 -0.0157 0.0013 0.0001 -0.0028 -0.0002 -0.0026
8 -0.0310 0.0045 0.0044 -0.0011 0.0005 0.0012 -0.0005 0.0019
9 0.0309 -0.0008 -0.0002 -0.0049 0.0003 0.0010 -0.0044 -0.0001
10 -0.0008 0.3776 -0.0041 -0.0215 -0.0002 0.0028 0.0006 -0.0008
11 -0.0002 -0.0041 0.0586 -0.0004 0.0018 -0.0059 0.0007 0.0005
12 -0.0049 -0.0215 -0.0004 0.0286 -0.0006 -0.0001 0.0078 0.0002
13 0.0003 -0.0002 0.0018 -0.0006 0.6234 -0.1201 0.0263 -0.1349
14 0.0010 0.0028 -0.0059 -0.0001 -0.1201 0.6490 -0.0385 -0.0139
15 -0.0044 0.0006 0.0007 0.0078 0.0263 -0.0385 0.1512 -0.0007
16 -0.0001 -0.0008 0.0005 0.0002 -0.1349 -0.0139 -0.0007 0.7481
17 -0.0026 -0.0010 -0.0021 0.0011 -0.0195 -0.1095 -0.0019 -0.0711
18 0.0005 0.0001 0.0008 0.0001 0.0002 0.0041 -0.0718 0.1515
19 0.0009 -0.0012 -0.0012 0.0012 0.0159 -0.0139 0.0055 -0.1627
20 0.0009 -0.0004 0.0012 0.0003 0.0155 -0.0633 0.0227 0.0982
21 -0.0005 0.0002 0.0003 0.0009 -0.0026 0.0148 0.0060 -0.0447
22 0.0001 -0.0011 -0.0002 -0.0003 -0.0535 -0.0225 -0.0145 -0.4544
23 0.0007 0.0001 0.0005 -0.0001 -0.0381 0.0027 -0.0100 0.0085
24 0.0007 -0.0002 -0.0004 -0.0003 -0.0087 -0.0055 0.0081 -0.1071
25 0.0002 -0.0006 0.0013 -0.0001 -0.2066 0.1495 -0.0117 0.0245
26 -0.0005 0.0019 0.0021 0.0002 0.1375 -0.3139 0.0146 -0.0173
27 -0.0000 -0.0000 0.0000 0.0011 -0.0117 0.0117 -0.0605 0.0041
28 -0.0003 -0.0001 -0.0005 0.0004 0.0243 -0.0094 0.0020 0.0016
29 0.0007 0.0002 -0.0006 -0.0005 -0.0057 -0.0629 0.0037 0.0189
30 0.0001 -0.0001 0.0000 0.0002 -0.0002 0.0040 0.0054 -0.0006
31 0.0002 -0.0006 0.0002 -0.0002 -0.0042 -0.0133 0.0006 0.0111
32 -0.0004 0.0010 -0.0000 0.0004 -0.0072 0.0115 -0.0008 -0.0076
33 0.0001 -0.0000 0.0000 0.0001 0.0002 0.0007 0.0028 -0.0002
34 -0.0001 0.0002 0.0002 0.0001 0.0005 0.0066 -0.0003 -0.0034
35 0.0001 -0.0001 -0.0001 -0.0000 0.0015 -0.0019 0.0002 0.0011
36 -0.0001 -0.0000 0.0000 0.0000 -0.0001 0.0001 0.0008 -0.0001
37 0.0000 -0.0004 0.0001 0.0000 0.0010 0.0013 -0.0000 -0.0005
38 0.0001 -0.0004 -0.0004 -0.0001 -0.0021 -0.0061 0.0002 0.0030
39 0.0000 -0.0000 0.0000 -0.0000 0.0001 0.0001 0.0007 -0.0000
40 0.0002 0.0008 0.0010 -0.0004 0.0004 0.0194 -0.0015 -0.0062
41 0.0000 0.0002 -0.0013 0.0002 -0.0011 -0.0084 0.0004 0.0007
42 0.0011 -0.0002 -0.0000 -0.0000 0.0000 0.0002 -0.0009 0.0003
43 -0.0007 -0.0002 -0.0024 0.0009 -0.0166 -0.0318 0.0021 -0.0052
44 0.0004 0.0012 0.0009 -0.0006 -0.0209 0.0101 -0.0019 0.0001
45 0.0080 -0.0005 -0.0003 -0.0045 -0.0001 0.0004 -0.0002 0.0000
46 0.0005 0.0046 0.0071 -0.0021 0.0015 0.0042 0.0001 -0.0035
47 0.0000 -0.0023 -0.0075 0.0011 -0.0014 -0.0056 0.0004 -0.0023
48 0.0002 -0.0006 -0.0013 0.0003 0.0002 0.0001 0.0017 -0.0003
49 0.0007 -0.0100 -0.0082 0.0014 -0.0026 -0.0007 -0.0000 -0.0004
50 0.0008 -0.0065 -0.0018 0.0003 0.0015 0.0023 0.0002 -0.0004
51 0.0011 0.0023 0.0012 -0.0004 0.0004 0.0002 0.0004 0.0001
52 -0.0001 -0.0012 -0.0015 0.0004 -0.0008 -0.0028 0.0002 0.0001
53 -0.0002 0.0003 0.0010 -0.0001 -0.0015 -0.0002 0.0002 0.0002
54 -0.0003 0.0001 0.0005 0.0008 -0.0003 -0.0003 0.0005 0.0001
55 0.0001 0.0009 -0.0004 -0.0001 -0.0100 -0.0047 0.0001 -0.0046
56 0.0000 -0.0005 -0.0002 -0.0000 0.0185 0.0031 -0.0002 0.0048
57 0.0003 0.0000 -0.0000 -0.0001 -0.0014 0.0013 0.0025 -0.0007
58 -0.0001 -0.0003 0.0001 0.0001 -0.0023 0.0034 -0.0002 -0.0005
59 -0.0001 -0.0008 0.0004 0.0000 0.0023 0.0009 -0.0000 0.0009
60 -0.0001 0.0001 0.0000 0.0003 -0.0000 0.0002 0.0007 -0.0000
17 18 19 20 21 22 23 24
1 -0.0089 0.0028 -0.0009 0.0014 -0.0012 -0.0030 0.0008 -0.0007
2 0.0136 -0.0045 -0.0013 -0.0021 0.0006 -0.0077 -0.0053 0.0001
3 -0.0032 -0.0028 0.0007 -0.0001 -0.0001 -0.0009 -0.0002 0.0041
4 0.0044 0.0006 -0.0153 -0.0042 0.0028 -0.0067 -0.0004 -0.0021
5 -0.0035 0.0003 0.0037 0.0014 -0.0022 -0.0002 0.0000 0.0004
6 0.0003 0.0008 0.0013 -0.0002 0.0018 0.0013 -0.0000 0.0008
7 0.0097 -0.0027 -0.0090 -0.0069 0.0029 0.0001 -0.0023 0.0006
8 0.0004 0.0004 -0.0041 -0.0009 0.0015 0.0001 -0.0004 -0.0002
9 -0.0026 0.0005 0.0009 0.0009 -0.0005 0.0001 0.0007 0.0007
10 -0.0010 0.0001 -0.0012 -0.0004 0.0002 -0.0011 0.0001 -0.0002
11 -0.0021 0.0008 -0.0012 0.0012 0.0003 -0.0002 0.0005 -0.0004
12 0.0011 0.0001 0.0012 0.0003 0.0009 -0.0003 -0.0001 -0.0003
13 -0.0195 0.0002 0.0159 0.0155 -0.0026 -0.0535 -0.0381 -0.0087
14 -0.1095 0.0041 -0.0139 -0.0633 0.0148 -0.0225 0.0027 -0.0055
15 -0.0019 -0.0718 0.0055 0.0227 0.0060 -0.0145 -0.0100 0.0081
16 -0.0711 0.1515 -0.1627 0.0982 -0.0447 -0.4544 0.0085 -0.1071
17 0.7236 -0.1445 0.0987 -0.4362 0.1309 0.0047 -0.1302 0.0091
18 -0.1445 0.3395 -0.0489 0.1277 -0.1431 -0.1044 0.0115 -0.1268
19 0.0987 -0.0489 0.2202 -0.1734 0.0926 -0.0518 0.0887 -0.0525
20 -0.4362 0.1277 -0.1734 0.4971 -0.1805 0.0588 -0.0103 0.0296
21 0.1309 -0.1431 0.0926 -0.1805 0.1215 -0.0454 0.0369 0.0078
22 0.0047 -0.1044 -0.0518 0.0588 -0.0454 0.5611 -0.0492 0.1683
23 -0.1302 0.0115 0.0887 -0.0103 0.0369 -0.0492 0.1556 -0.0370
24 0.0091 -0.1268 -0.0525 0.0296 0.0078 0.1683 -0.0370 0.1044
25 -0.0156 0.0026 -0.0032 -0.0073 0.0007 -0.0079 -0.0045 -0.0018
26 -0.0709 -0.0003 -0.0022 0.0019 0.0027 0.0177 -0.0072 0.0028
27 0.0069 -0.0030 -0.0002 0.0023 0.0050 -0.0021 -0.0039 0.0004
28 0.0161 -0.0024 0.0039 -0.0028 0.0007 0.0028 -0.0066 0.0004
29 0.0101 0.0019 -0.0002 -0.0081 0.0010 -0.0099 0.0013 -0.0020
30 0.0008 0.0078 0.0003 -0.0009 0.0003 0.0007 0.0001 0.0009
31 0.0054 0.0011 -0.0006 -0.0021 -0.0003 -0.0041 -0.0004 -0.0006
32 -0.0086 -0.0000 -0.0007 0.0037 -0.0000 0.0049 0.0024 0.0005
33 0.0001 0.0029 0.0000 -0.0002 -0.0006 0.0003 -0.0001 -0.0000
34 -0.0005 -0.0008 0.0015 0.0014 0.0003 0.0038 0.0012 0.0005
35 0.0002 -0.0001 0.0004 -0.0026 0.0006 -0.0011 -0.0026 -0.0000
36 0.0001 -0.0001 0.0001 -0.0001 0.0001 0.0002 0.0001 0.0003
37 0.0002 -0.0003 0.0011 -0.0001 0.0001 0.0015 -0.0008 0.0002
38 0.0018 -0.0002 0.0002 -0.0039 0.0006 -0.0014 -0.0034 0.0000
39 0.0000 -0.0009 0.0000 0.0001 -0.0000 0.0001 0.0001 0.0001
40 -0.0125 0.0015 0.0006 0.0039 -0.0004 0.0020 -0.0008 -0.0004
41 0.0030 -0.0006 -0.0012 -0.0042 0.0009 -0.0025 -0.0021 -0.0001
42 -0.0000 -0.0003 0.0002 0.0001 0.0005 0.0002 0.0001 0.0005
43 0.0055 -0.0008 0.0033 -0.0044 0.0013 -0.0028 -0.0034 -0.0006
44 -0.0021 0.0005 -0.0014 -0.0003 0.0004 -0.0014 0.0018 -0.0005
45 0.0006 0.0020 0.0004 -0.0004 0.0004 0.0004 0.0000 0.0004
46 -0.0058 -0.0002 -0.0002 0.0043 -0.0004 0.0030 0.0015 0.0005
47 0.0015 -0.0007 0.0002 -0.0009 0.0001 -0.0002 -0.0005 0.0001
48 -0.0002 -0.0013 0.0004 -0.0003 -0.0004 0.0003 -0.0000 0.0007
49 0.0008 -0.0001 -0.0014 -0.0019 0.0001 -0.0013 -0.0010 -0.0000
50 -0.0017 0.0006 -0.0023 0.0015 -0.0002 -0.0013 0.0014 -0.0004
51 0.0002 -0.0000 0.0001 0.0002 0.0001 0.0003 0.0001 -0.0001
52 0.0011 0.0000 -0.0006 -0.0012 0.0000 -0.0010 -0.0012 0.0001
53 0.0005 0.0006 -0.0022 -0.0000 0.0000 -0.0026 0.0002 -0.0005
54 0.0001 0.0004 -0.0002 -0.0003 -0.0004 -0.0005 -0.0001 -0.0000
55 -0.0005 0.0003 -0.0034 -0.0010 -0.0003 -0.0107 0.0018 -0.0013
56 -0.0011 0.0019 -0.0036 0.0029 -0.0022 -0.0066 -0.0004 -0.0006
57 -0.0006 -0.0028 -0.0008 0.0018 0.0013 -0.0003 -0.0020 0.0005
58 0.0007 -0.0000 -0.0005 0.0016 -0.0005 0.0007 0.0011 0.0002
59 0.0007 -0.0001 0.0007 0.0013 -0.0005 0.0019 0.0005 0.0006
60 -0.0001 0.0004 -0.0000 0.0001 0.0003 0.0000 -0.0000 0.0003
25 26 27 28 29 30 31 32
1 -0.0186 0.0323 -0.0013 -0.0152 -0.0131 0.0001 -0.0010 0.0009
2 0.0335 0.0183 0.0001 -0.0160 0.0014 -0.0004 0.0021 -0.0022
3 -0.0021 -0.0022 0.0013 0.0016 0.0000 -0.0056 0.0000 0.0001
4 -0.0053 -0.0044 -0.0004 0.0020 0.0046 -0.0002 0.0007 -0.0020
5 -0.0031 0.0047 0.0000 0.0046 -0.0042 0.0003 -0.0009 0.0034
6 0.0004 -0.0008 0.0017 -0.0001 0.0002 -0.0002 0.0001 -0.0002
7 -0.0009 0.0011 -0.0003 -0.0006 -0.0001 -0.0000 0.0003 -0.0004
8 -0.0001 -0.0007 -0.0001 0.0003 -0.0005 -0.0000 0.0006 -0.0009
9 0.0002 -0.0005 -0.0000 -0.0003 0.0007 0.0001 0.0002 -0.0004
10 -0.0006 0.0019 -0.0000 -0.0001 0.0002 -0.0001 -0.0006 0.0010
11 0.0013 0.0021 0.0000 -0.0005 -0.0006 0.0000 0.0002 -0.0000
12 -0.0001 0.0002 0.0011 0.0004 -0.0005 0.0002 -0.0002 0.0004
13 -0.2066 0.1375 -0.0117 0.0243 -0.0057 -0.0002 -0.0042 -0.0072
14 0.1495 -0.3139 0.0117 -0.0094 -0.0629 0.0040 -0.0133 0.0115
15 -0.0117 0.0146 -0.0605 0.0020 0.0037 0.0054 0.0006 -0.0008
16 0.0245 -0.0173 0.0041 0.0016 0.0189 -0.0006 0.0111 -0.0076
17 -0.0156 -0.0709 0.0069 0.0161 0.0101 0.0008 0.0054 -0.0086
18 0.0026 -0.0003 -0.0030 -0.0024 0.0019 0.0078 0.0011 -0.0000
19 -0.0032 -0.0022 -0.0002 0.0039 -0.0002 0.0003 -0.0006 -0.0007
20 -0.0073 0.0019 0.0023 -0.0028 -0.0081 -0.0009 -0.0021 0.0037
21 0.0007 0.0027 0.0050 0.0007 0.0010 0.0003 -0.0003 -0.0000
22 -0.0079 0.0177 -0.0021 0.0028 -0.0099 0.0007 -0.0041 0.0049
23 -0.0045 -0.0072 -0.0039 -0.0066 0.0013 0.0001 -0.0004 0.0024
24 -0.0018 0.0028 0.0004 0.0004 -0.0020 0.0009 -0.0006 0.0005
25 0.7610 -0.0151 0.0125 -0.1790 -0.1169 0.0033 0.0249 0.0155
26 -0.0151 0.7559 -0.0253 -0.0878 -0.2708 0.0062 0.0049 -0.0489
27 0.0125 -0.0253 0.1578 0.0008 0.0046 -0.0621 -0.0004 0.0024
28 -0.1790 -0.0878 0.0008 0.7308 0.0681 0.0048 -0.1360 0.0236
29 -0.1169 -0.2708 0.0046 0.0681 0.6592 -0.0200 0.0317 -0.1605
30 0.0033 0.0062 -0.0621 0.0048 -0.0200 0.1303 -0.0020 0.0035
31 0.0249 0.0049 -0.0004 -0.1360 0.0317 -0.0020 0.8312 0.0703
32 0.0155 -0.0489 0.0024 0.0236 -0.1605 0.0035 0.0703 0.7405
33 0.0000 0.0011 -0.0061 -0.0016 0.0049 -0.0660 0.0004 -0.0197
34 -0.0019 -0.0048 0.0003 -0.0614 0.0230 -0.0012 -0.4854 0.0183
35 0.0025 -0.0058 0.0000 0.0476 0.0002 0.0004 0.0127 -0.1317
36 -0.0001 0.0002 0.0002 -0.0025 0.0004 0.0104 -0.0025 0.0016
37 -0.0010 -0.0003 -0.0000 0.0149 0.0069 -0.0002 -0.2029 -0.1472
38 0.0088 -0.0050 0.0004 -0.0216 -0.0751 0.0033 -0.1404 -0.4225
39 -0.0005 0.0006 0.0067 0.0008 0.0034 0.0103 0.0049 0.0125
40 -0.0259 -0.0456 0.0026 -0.3418 -0.0069 -0.0037 -0.0240 0.0335
41 -0.0372 0.0118 -0.0011 -0.0253 -0.1172 0.0022 0.0405 0.0024
42 0.0011 0.0000 0.0051 -0.0042 0.0021 -0.0601 -0.0018 -0.0004
43 0.0065 0.0169 -0.0010 -0.0488 0.0332 -0.0015 -0.0033 -0.0172
44 -0.0001 -0.0063 0.0002 0.0311 0.0071 -0.0005 -0.0058 0.0065
45 -0.0001 -0.0000 -0.0022 -0.0009 0.0008 0.0052 -0.0001 -0.0000
46 0.0011 -0.0170 0.0014 0.0316 0.0008 0.0010 -0.0048 0.0162
47 -0.0007 0.0011 0.0001 0.0048 -0.0101 0.0007 0.0017 0.0073
48 0.0000 0.0007 -0.0008 0.0006 -0.0003 0.0063 0.0002 0.0008
49 -0.0026 0.0041 -0.0003 -0.0040 0.0028 -0.0006 -0.0001 -0.0022
50 0.0002 -0.0016 0.0002 0.0033 0.0004 0.0006 -0.0009 0.0013
51 0.0005 -0.0004 0.0002 0.0001 0.0001 0.0004 0.0001 -0.0005
52 -0.0029 0.0006 -0.0000 -0.0042 -0.0005 -0.0000 -0.0002 -0.0030
53 -0.0012 0.0011 -0.0001 -0.0051 0.0055 -0.0001 -0.0002 -0.0037
54 -0.0005 -0.0003 0.0001 -0.0008 0.0001 0.0008 -0.0001 -0.0004
55 -0.3490 -0.0011 -0.0053 -0.0080 0.0053 -0.0002 -0.0046 0.0011
56 -0.0033 -0.0537 0.0016 -0.0175 0.0033 -0.0007 -0.0048 0.0003
57 -0.0050 0.0014 -0.0421 0.0013 -0.0006 0.0011 0.0001 -0.0000
58 -0.0015 0.0044 -0.0002 -0.0053 -0.0218 0.0008 -0.0028 -0.0057
59 0.0038 -0.0000 0.0001 0.0054 0.0022 -0.0001 0.0007 -0.0021
60 -0.0000 0.0001 0.0035 -0.0003 -0.0002 0.0012 -0.0001 -0.0001
33 34 35 36 37 38 39 40
1 -0.0001 -0.0024 0.0006 -0.0000 -0.0000 0.0006 -0.0000 0.0390
2 0.0001 0.0025 -0.0005 0.0000 -0.0008 -0.0036 0.0002 0.0031
3 -0.0008 -0.0001 0.0001 0.0002 0.0001 0.0002 0.0002 -0.0016
4 0.0001 0.0000 0.0009 -0.0001 0.0003 0.0015 -0.0001 -0.0011
5 -0.0001 0.0023 -0.0007 0.0001 0.0010 -0.0015 0.0001 -0.0068
6 0.0001 -0.0001 0.0001 -0.0001 -0.0000 0.0001 -0.0001 -0.0001
7 0.0000 -0.0004 0.0001 -0.0000 0.0000 0.0002 -0.0000 0.0030
8 0.0000 -0.0000 -0.0001 -0.0000 0.0002 0.0001 0.0000 -0.0009
9 0.0001 -0.0001 0.0001 -0.0001 0.0000 0.0001 0.0000 0.0002
10 -0.0000 0.0002 -0.0001 -0.0000 -0.0004 -0.0004 -0.0000 0.0008
11 0.0000 0.0002 -0.0001 0.0000 0.0001 -0.0004 0.0000 0.0010
12 0.0001 0.0001 -0.0000 0.0000 0.0000 -0.0001 -0.0000 -0.0004
13 0.0002 0.0005 0.0015 -0.0001 0.0010 -0.0021 0.0001 0.0004
14 0.0007 0.0066 -0.0019 0.0001 0.0013 -0.0061 0.0001 0.0194
15 0.0028 -0.0003 0.0002 0.0008 -0.0000 0.0002 0.0007 -0.0015
16 -0.0002 -0.0034 0.0011 -0.0001 -0.0005 0.0030 -0.0000 -0.0062
17 0.0001 -0.0005 0.0002 0.0001 0.0002 0.0018 0.0000 -0.0125
18 0.0029 -0.0008 -0.0001 -0.0001 -0.0003 -0.0002 -0.0009 0.0015
19 0.0000 0.0015 0.0004 0.0001 0.0011 0.0002 0.0000 0.0006
20 -0.0002 0.0014 -0.0026 -0.0001 -0.0001 -0.0039 0.0001 0.0039
21 -0.0006 0.0003 0.0006 0.0001 0.0001 0.0006 -0.0000 -0.0004
22 0.0003 0.0038 -0.0011 0.0002 0.0015 -0.0014 0.0001 0.0020
23 -0.0001 0.0012 -0.0026 0.0001 -0.0008 -0.0034 0.0001 -0.0008
24 -0.0000 0.0005 -0.0000 0.0003 0.0002 0.0000 0.0001 -0.0004
25 0.0000 -0.0019 0.0025 -0.0001 -0.0010 0.0088 -0.0005 -0.0259
26 0.0011 -0.0048 -0.0058 0.0002 -0.0003 -0.0050 0.0006 -0.0456
27 -0.0061 0.0003 0.0000 0.0002 -0.0000 0.0004 0.0067 0.0026
28 -0.0016 -0.0614 0.0476 -0.0025 0.0149 -0.0216 0.0008 -0.3418
29 0.0049 0.0230 0.0002 0.0004 0.0069 -0.0751 0.0034 -0.0069
30 -0.0660 -0.0012 0.0004 0.0104 -0.0002 0.0033 0.0103 -0.0037
31 0.0004 -0.4854 0.0127 -0.0025 -0.2029 -0.1404 0.0049 -0.0240
32 -0.0197 0.0183 -0.1317 0.0016 -0.1472 -0.4225 0.0125 0.0335
33 0.2591 -0.0027 0.0014 -0.0931 0.0054 0.0126 -0.0935 -0.0022
34 -0.0027 0.6242 0.0235 0.0018 -0.0821 -0.0570 0.0019 0.0024
35 0.0014 0.0235 0.1520 -0.0034 -0.0918 0.0022 0.0005 -0.0015
36 -0.0931 0.0018 -0.0034 0.0379 0.0032 0.0007 0.0315 0.0002
37 0.0054 -0.0821 -0.0918 0.0032 0.2697 0.2240 -0.0092 -0.0037
38 0.0126 -0.0570 0.0022 0.0007 0.2240 0.4911 -0.0156 -0.0109
39 -0.0935 0.0019 0.0005 0.0315 -0.0092 -0.0156 0.0383 0.0005
40 -0.0022 0.0024 -0.0015 0.0002 -0.0037 -0.0109 0.0005 0.7427
41 0.0005 0.0078 -0.0047 0.0004 0.0036 -0.0053 0.0002 -0.0115
42 -0.0057 -0.0004 0.0004 0.0061 -0.0003 0.0005 0.0001 0.0087
43 0.0015 -0.0059 0.0055 -0.0005 0.0059 0.0067 -0.0003 -0.1679
44 -0.0005 0.0027 0.0005 0.0001 0.0024 -0.0043 0.0002 0.1206
45 0.0041 -0.0002 0.0001 0.0005 -0.0001 0.0003 0.0008 -0.0056
46 -0.0016 0.0074 -0.0035 0.0004 -0.0005 -0.0079 0.0004 -0.0701
47 -0.0004 0.0012 -0.0014 0.0001 -0.0009 -0.0026 0.0000 0.0314
48 0.0030 -0.0003 -0.0002 -0.0008 -0.0003 -0.0003 -0.0001 -0.0026
49 0.0000 -0.0020 0.0016 -0.0001 -0.0017 0.0017 -0.0002 -0.0065
50 -0.0001 0.0026 0.0000 0.0001 0.0021 -0.0003 0.0001 0.0014
51 -0.0008 0.0004 -0.0001 0.0000 0.0005 -0.0000 0.0000 0.0016
52 0.0001 -0.0025 0.0014 -0.0001 -0.0019 0.0025 -0.0001 -0.0108
53 0.0004 0.0008 0.0019 -0.0001 0.0013 0.0026 -0.0000 0.0100
54 -0.0001 -0.0001 0.0002 -0.0000 -0.0001 0.0005 0.0002 -0.0007
55 0.0001 -0.0094 -0.0031 0.0000 -0.0029 0.0014 -0.0001 0.0028
56 -0.0000 0.0058 0.0018 -0.0001 0.0037 0.0025 -0.0001 0.0025
57 -0.0006 -0.0003 0.0003 0.0001 -0.0000 0.0002 0.0016 -0.0001
58 0.0004 0.0025 0.0001 -0.0000 -0.0007 0.0014 -0.0000 -0.1223
59 0.0001 -0.0011 -0.0039 0.0002 -0.0075 -0.0090 0.0002 -0.1232
60 -0.0008 0.0001 0.0001 0.0016 0.0000 0.0004 0.0002 0.0041
41 42 43 44 45 46 47 48
1 0.0064 0.0002 -0.1327 -0.0348 0.0035 -0.0098 -0.0324 -0.0000
2 -0.0386 0.0021 -0.0379 -0.1928 0.0021 -0.0123 0.0099 0.0021
3 0.0018 0.0010 0.0054 0.0057 -0.0624 -0.0017 -0.0003 -0.0032
4 -0.0034 -0.0001 0.0238 -0.0075 -0.0009 -0.0020 -0.0009 0.0006
5 -0.0016 -0.0002 0.0097 -0.0478 0.0032 0.0108 0.0014 0.0004
6 0.0004 0.0017 -0.0012 0.0025 0.0053 -0.0005 0.0001 0.0012
7 -0.0001 0.0001 -0.0020 0.0032 0.0004 -0.0019 0.0011 0.0005
8 -0.0014 0.0001 0.0040 -0.0030 0.0010 0.0007 -0.0010 -0.0001
9 0.0000 0.0011 -0.0007 0.0004 0.0080 0.0005 0.0000 0.0002
10 0.0002 -0.0002 -0.0002 0.0012 -0.0005 0.0046 -0.0023 -0.0006
11 -0.0013 -0.0000 -0.0024 0.0009 -0.0003 0.0071 -0.0075 -0.0013
12 0.0002 -0.0000 0.0009 -0.0006 -0.0045 -0.0021 0.0011 0.0003
13 -0.0011 0.0000 -0.0166 -0.0209 -0.0001 0.0015 -0.0014 0.0002
14 -0.0084 0.0002 -0.0318 0.0101 0.0004 0.0042 -0.0056 0.0001
15 0.0004 -0.0009 0.0021 -0.0019 -0.0002 0.0001 0.0004 0.0017
16 0.0007 0.0003 -0.0052 0.0001 0.0000 -0.0035 -0.0023 -0.0003
17 0.0030 -0.0000 0.0055 -0.0021 0.0006 -0.0058 0.0015 -0.0002
18 -0.0006 -0.0003 -0.0008 0.0005 0.0020 -0.0002 -0.0007 -0.0013
19 -0.0012 0.0002 0.0033 -0.0014 0.0004 -0.0002 0.0002 0.0004
20 -0.0042 0.0001 -0.0044 -0.0003 -0.0004 0.0043 -0.0009 -0.0003
21 0.0009 0.0005 0.0013 0.0004 0.0004 -0.0004 0.0001 -0.0004
22 -0.0025 0.0002 -0.0028 -0.0014 0.0004 0.0030 -0.0002 0.0003
23 -0.0021 0.0001 -0.0034 0.0018 0.0000 0.0015 -0.0005 -0.0000
24 -0.0001 0.0005 -0.0006 -0.0005 0.0004 0.0005 0.0001 0.0007
25 -0.0372 0.0011 0.0065 -0.0001 -0.0001 0.0011 -0.0007 0.0000
26 0.0118 0.0000 0.0169 -0.0063 -0.0000 -0.0170 0.0011 0.0007
27 -0.0011 0.0051 -0.0010 0.0002 -0.0022 0.0014 0.0001 -0.0008
28 -0.0253 -0.0042 -0.0488 0.0311 -0.0009 0.0316 0.0048 0.0006
29 -0.1172 0.0021 0.0332 0.0071 0.0008 0.0008 -0.0101 -0.0003
30 0.0022 -0.0601 -0.0015 -0.0005 0.0052 0.0010 0.0007 0.0063
31 0.0405 -0.0018 -0.0033 -0.0058 -0.0001 -0.0048 0.0017 0.0002
32 0.0024 -0.0004 -0.0172 0.0065 -0.0000 0.0162 0.0073 0.0008
33 0.0005 -0.0057 0.0015 -0.0005 0.0041 -0.0016 -0.0004 0.0030
34 0.0078 -0.0004 -0.0059 0.0027 -0.0002 0.0074 0.0012 -0.0003
35 -0.0047 0.0004 0.0055 0.0005 0.0001 -0.0035 -0.0014 -0.0002
36 0.0004 0.0061 -0.0005 0.0001 0.0005 0.0004 0.0001 -0.0008
37 0.0036 -0.0003 0.0059 0.0024 -0.0001 -0.0005 -0.0009 -0.0003
38 -0.0053 0.0005 0.0067 -0.0043 0.0003 -0.0079 -0.0026 -0.0003
39 0.0002 0.0001 -0.0003 0.0002 0.0008 0.0004 0.0000 -0.0001
40 -0.0115 0.0087 -0.1679 0.1206 -0.0056 -0.0701 0.0314 -0.0026
41 0.7698 -0.0210 0.1242 -0.3482 0.0094 0.0330 0.0171 0.0009
42 -0.0210 0.1582 -0.0094 0.0106 -0.0626 0.0028 0.0000 -0.0036
43 0.1242 -0.0094 0.5407 -0.0794 0.0021 -0.1180 -0.0127 0.0014
44 -0.3482 0.0106 -0.0794 0.7311 -0.0079 -0.0261 -0.1146 0.0004
45 0.0094 -0.0626 0.0021 -0.0079 0.1451 -0.0013 0.0013 -0.0708
46 0.0330 0.0028 -0.1180 -0.0261 -0.0013 0.6575 -0.0519 -0.0271
47 0.0171 0.0000 -0.0127 -0.1146 0.0013 -0.0519 0.8650 0.1206
48 0.0009 -0.0036 0.0014 0.0004 -0.0708 -0.0271 0.1206 0.2842
49 -0.0053 0.0013 -0.0458 0.0535 0.0121 -0.2991 0.1900 0.0511
50 0.0040 -0.0006 0.0246 -0.0041 -0.0038 0.1831 -0.3305 -0.0617
51 0.0005 0.0058 0.0055 -0.0049 0.0095 0.0538 -0.0602 -0.1077
52 -0.0039 -0.0031 -0.0327 -0.0503 -0.0096 -0.1953 -0.1373 -0.0244
53 -0.0057 0.0007 -0.0348 -0.0159 -0.0059 -0.1357 -0.4064 -0.0602
54 -0.0009 0.0009 -0.0060 -0.0039 0.0091 -0.0257 -0.0607 -0.1041
55 0.0010 -0.0001 0.0024 -0.0004 0.0000 0.0012 0.0001 -0.0001
56 -0.0047 0.0003 0.0007 -0.0042 0.0002 -0.0001 -0.0010 0.0001
57 0.0005 0.0033 0.0000 0.0001 0.0007 -0.0001 0.0000 0.0004
58 -0.1248 0.0043 0.0071 0.0142 -0.0004 -0.0009 0.0035 0.0013
59 -0.2791 0.0065 -0.0145 -0.0147 0.0003 -0.0022 -0.0062 -0.0003
60 0.0068 -0.0425 0.0015 0.0011 0.0026 -0.0007 0.0001 -0.0027
49 50 51 52 53 54 55 56
1 -0.0032 -0.0002 -0.0001 -0.0060 -0.0051 -0.0002 0.0037 -0.0036
2 0.0025 0.0011 -0.0011 0.0030 -0.0010 -0.0001 -0.0009 -0.0040
3 0.0002 0.0003 -0.0002 -0.0010 -0.0004 0.0044 0.0001 0.0005
4 -0.0055 -0.0060 -0.0003 -0.0015 -0.0045 -0.0004 0.0016 -0.0014
5 -0.0122 -0.0099 0.0031 -0.0026 -0.0048 -0.0013 -0.0024 0.0002
6 0.0011 0.0016 0.0016 0.0004 0.0012 0.0005 0.0001 0.0001
7 -0.0005 -0.0031 0.0005 0.0004 -0.0012 -0.0003 -0.0001 -0.0001
8 -0.0006 0.0001 0.0001 -0.0002 -0.0005 -0.0000 -0.0010 0.0002
9 0.0007 0.0008 0.0011 -0.0001 -0.0002 -0.0003 0.0001 0.0000
10 -0.0100 -0.0065 0.0023 -0.0012 0.0003 0.0001 0.0009 -0.0005
11 -0.0082 -0.0018 0.0012 -0.0015 0.0010 0.0005 -0.0004 -0.0002
12 0.0014 0.0003 -0.0004 0.0004 -0.0001 0.0008 -0.0001 -0.0000
13 -0.0026 0.0015 0.0004 -0.0008 -0.0015 -0.0003 -0.0100 0.0185
14 -0.0007 0.0023 0.0002 -0.0028 -0.0002 -0.0003 -0.0047 0.0031
15 -0.0000 0.0002 0.0004 0.0002 0.0002 0.0005 0.0001 -0.0002
16 -0.0004 -0.0004 0.0001 0.0001 0.0002 0.0001 -0.0046 0.0048
17 0.0008 -0.0017 0.0002 0.0011 0.0005 0.0001 -0.0005 -0.0011
18 -0.0001 0.0006 -0.0000 0.0000 0.0006 0.0004 0.0003 0.0019
19 -0.0014 -0.0023 0.0001 -0.0006 -0.0022 -0.0002 -0.0034 -0.0036
20 -0.0019 0.0015 0.0002 -0.0012 -0.0000 -0.0003 -0.0010 0.0029
21 0.0001 -0.0002 0.0001 0.0000 0.0000 -0.0004 -0.0003 -0.0022
22 -0.0013 -0.0013 0.0003 -0.0010 -0.0026 -0.0005 -0.0107 -0.0066
23 -0.0010 0.0014 0.0001 -0.0012 0.0002 -0.0001 0.0018 -0.0004
24 -0.0000 -0.0004 -0.0001 0.0001 -0.0005 -0.0000 -0.0013 -0.0006
25 -0.0026 0.0002 0.0005 -0.0029 -0.0012 -0.0005 -0.3490 -0.0033
26 0.0041 -0.0016 -0.0004 0.0006 0.0011 -0.0003 -0.0011 -0.0537
27 -0.0003 0.0002 0.0002 -0.0000 -0.0001 0.0001 -0.0053 0.0016
28 -0.0040 0.0033 0.0001 -0.0042 -0.0051 -0.0008 -0.0080 -0.0175
29 0.0028 0.0004 0.0001 -0.0005 0.0055 0.0001 0.0053 0.0033
30 -0.0006 0.0006 0.0004 -0.0000 -0.0001 0.0008 -0.0002 -0.0007
31 -0.0001 -0.0009 0.0001 -0.0002 -0.0002 -0.0001 -0.0046 -0.0048
32 -0.0022 0.0013 -0.0005 -0.0030 -0.0037 -0.0004 0.0011 0.0003
33 0.0000 -0.0001 -0.0008 0.0001 0.0004 -0.0001 0.0001 -0.0000
34 -0.0020 0.0026 0.0004 -0.0025 0.0008 -0.0001 -0.0094 0.0058
35 0.0016 0.0000 -0.0001 0.0014 0.0019 0.0002 -0.0031 0.0018
36 -0.0001 0.0001 0.0000 -0.0001 -0.0001 -0.0000 0.0000 -0.0001
37 -0.0017 0.0021 0.0005 -0.0019 0.0013 -0.0001 -0.0029 0.0037
38 0.0017 -0.0003 -0.0000 0.0025 0.0026 0.0005 0.0014 0.0025
39 -0.0002 0.0001 0.0000 -0.0001 -0.0000 0.0002 -0.0001 -0.0001
40 -0.0065 0.0014 0.0016 -0.0108 0.0100 -0.0007 0.0028 0.0025
41 -0.0053 0.0040 0.0005 -0.0039 -0.0057 -0.0009 0.0010 -0.0047
42 0.0013 -0.0006 0.0058 -0.0031 0.0007 0.0009 -0.0001 0.0003
43 -0.0458 0.0246 0.0055 -0.0327 -0.0348 -0.0060 0.0024 0.0007
44 0.0535 -0.0041 -0.0049 -0.0503 -0.0159 -0.0039 -0.0004 -0.0042
45 0.0121 -0.0038 0.0095 -0.0096 -0.0059 0.0091 0.0000 0.0002
46 -0.2991 0.1831 0.0538 -0.1953 -0.1357 -0.0257 0.0012 -0.0001
47 0.1900 -0.3305 -0.0602 -0.1373 -0.4064 -0.0607 0.0001 -0.0010
48 0.0511 -0.0617 -0.1077 -0.0244 -0.0602 -0.1041 -0.0001 0.0001
49 0.3148 -0.2293 -0.0659 0.0389 0.0066 0.0017 0.0019 0.0003
50 -0.2293 0.4663 0.1001 0.0400 -0.1211 -0.0369 -0.0006 -0.0013
51 -0.0659 0.1001 0.0670 0.0072 -0.0366 0.0248 -0.0004 -0.0001
52 0.0389 0.0400 0.0072 0.2084 0.1445 0.0294 0.0017 0.0006
53 0.0066 -0.1211 -0.0366 0.1445 0.5480 0.1032 0.0014 -0.0008
54 0.0017 -0.0369 0.0248 0.0294 0.1032 0.0650 0.0004 -0.0000
55 0.0019 -0.0006 -0.0004 0.0017 0.0014 0.0004 0.3702 0.0040
56 0.0003 -0.0013 -0.0001 0.0006 -0.0008 -0.0000 0.0040 0.0585
57 0.0001 -0.0000 0.0003 -0.0000 0.0001 0.0003 0.0059 -0.0021
58 -0.0012 -0.0047 -0.0011 -0.0077 -0.0095 -0.0006 0.0010 0.0001
59 -0.0022 -0.0007 0.0004 0.0003 -0.0068 -0.0001 0.0011 0.0004
60 0.0007 -0.0011 0.0017 -0.0022 0.0006 0.0003 -0.0000 0.0000
57 58 59 60
1 0.0000 -0.0042 0.0033 -0.0003
2 0.0003 0.0013 0.0035 0.0003
3 0.0044 0.0001 -0.0001 0.0043
4 -0.0000 -0.0010 -0.0010 -0.0000
5 0.0000 0.0005 0.0026 0.0001
6 0.0011 0.0000 -0.0001 0.0011
7 0.0001 -0.0003 0.0003 -0.0000
8 0.0001 0.0002 0.0010 -0.0000
9 0.0003 -0.0001 -0.0001 -0.0001
10 0.0000 -0.0003 -0.0008 0.0001
11 -0.0000 0.0001 0.0004 0.0000
12 -0.0001 0.0001 0.0000 0.0003
13 -0.0014 -0.0023 0.0023 -0.0000
14 0.0013 0.0034 0.0009 0.0002
15 0.0025 -0.0002 -0.0000 0.0007
16 -0.0007 -0.0005 0.0009 -0.0000
17 -0.0006 0.0007 0.0007 -0.0001
18 -0.0028 -0.0000 -0.0001 0.0004
19 -0.0008 -0.0005 0.0007 -0.0000
20 0.0018 0.0016 0.0013 0.0001
21 0.0013 -0.0005 -0.0005 0.0003
22 -0.0003 0.0007 0.0019 0.0000
23 -0.0020 0.0011 0.0005 -0.0000
24 0.0005 0.0002 0.0006 0.0003
25 -0.0050 -0.0015 0.0038 -0.0000
26 0.0014 0.0044 -0.0000 0.0001
27 -0.0421 -0.0002 0.0001 0.0035
28 0.0013 -0.0053 0.0054 -0.0003
29 -0.0006 -0.0218 0.0022 -0.0002
30 0.0011 0.0008 -0.0001 0.0012
31 0.0001 -0.0028 0.0007 -0.0001
32 -0.0000 -0.0057 -0.0021 -0.0001
33 -0.0006 0.0004 0.0001 -0.0008
34 -0.0003 0.0025 -0.0011 0.0001
35 0.0003 0.0001 -0.0039 0.0001
36 0.0001 -0.0000 0.0002 0.0016
37 -0.0000 -0.0007 -0.0075 0.0000
38 0.0002 0.0014 -0.0090 0.0004
39 0.0016 -0.0000 0.0002 0.0002
40 -0.0001 -0.1223 -0.1232 0.0041
41 0.0005 -0.1248 -0.2791 0.0068
42 0.0033 0.0043 0.0065 -0.0425
43 0.0000 0.0071 -0.0145 0.0015
44 0.0001 0.0142 -0.0147 0.0011
45 0.0007 -0.0004 0.0003 0.0026
46 -0.0001 -0.0009 -0.0022 -0.0007
47 0.0000 0.0035 -0.0062 0.0001
48 0.0004 0.0013 -0.0003 -0.0027
49 0.0001 -0.0012 -0.0022 0.0007
50 -0.0000 -0.0047 -0.0007 -0.0011
51 0.0003 -0.0011 0.0004 0.0017
52 -0.0000 -0.0077 0.0003 -0.0022
53 0.0001 -0.0095 -0.0068 0.0006
54 0.0003 -0.0006 -0.0001 0.0003
55 0.0059 0.0010 0.0011 -0.0000
56 -0.0021 0.0001 0.0004 0.0000
57 0.0346 0.0000 0.0000 0.0006
58 0.0000 0.1324 0.1365 -0.0048
59 0.0000 0.1365 0.2950 -0.0066
60 0.0006 -0.0048 -0.0066 0.0348
finite difference derivative dipole; delta = 1.000000000000000E-002
X vector of derivative dipole (au) [debye/angstrom]
d_dipole_x/ = 0.0124 [ 0.0594]
d_dipole_x/ = -0.2399 [ -1.1524]
d_dipole_x/ = 0.0572 [ 0.2749]
d_dipole_x/ = -0.2828 [ -1.3583]
d_dipole_x/ = 0.1140 [ 0.5473]
d_dipole_x/ = 0.0024 [ 0.0115]
d_dipole_x/ = 0.0884 [ 0.4245]
d_dipole_x/ = -0.0287 [ -0.1377]
d_dipole_x/ = -0.0077 [ -0.0368]
d_dipole_x/ = 0.0494 [ 0.2371]
d_dipole_x/ = -0.0162 [ -0.0777]
d_dipole_x/ = 0.0126 [ 0.0606]
d_dipole_x/ = -0.1133 [ -0.5443]
d_dipole_x/ = -0.4146 [ -1.9914]
d_dipole_x/ = -0.0199 [ -0.0957]
d_dipole_x/ = 1.5275 [ 7.3368]
d_dipole_x/ = 0.4515 [ 2.1686]
d_dipole_x/ = 0.4216 [ 2.0252]
d_dipole_x/ = -0.5842 [ -2.8062]
d_dipole_x/ = 0.1063 [ 0.5105]
d_dipole_x/ = -0.1390 [ -0.6676]
d_dipole_x/ = -1.2631 [ -6.0671]
d_dipole_x/ = -0.1421 [ -0.6824]
d_dipole_x/ = -0.3000 [ -1.4408]
d_dipole_x/ = -0.2140 [ -1.0279]
d_dipole_x/ = 0.3724 [ 1.7888]
d_dipole_x/ = -0.0456 [ -0.2192]
d_dipole_x/ = -1.0366 [ -4.9791]
d_dipole_x/ = 0.2982 [ 1.4324]
d_dipole_x/ = -0.0188 [ -0.0904]
d_dipole_x/ = 1.7988 [ 8.6400]
d_dipole_x/ = -0.7081 [ -3.4011]
d_dipole_x/ = 0.0432 [ 0.2075]
d_dipole_x/ = -1.4129 [ -6.7863]
d_dipole_x/ = 0.1875 [ 0.9007]
d_dipole_x/ = -0.0189 [ -0.0908]
d_dipole_x/ = -0.6162 [ -2.9598]
d_dipole_x/ = -0.0929 [ -0.4464]
d_dipole_x/ = -0.0027 [ -0.0130]
d_dipole_x/ = 1.0358 [ 4.9751]
d_dipole_x/ = -0.4427 [ -2.1265]
d_dipole_x/ = -0.0353 [ -0.1695]
d_dipole_x/ = -0.9500 [ -4.5632]
d_dipole_x/ = 0.4929 [ 2.3677]
d_dipole_x/ = -0.0152 [ -0.0732]
d_dipole_x/ = 2.5334 [ 12.1686]
d_dipole_x/ = 0.1724 [ 0.8281]
d_dipole_x/ = 0.0226 [ 0.1085]
d_dipole_x/ = -0.8773 [ -4.2139]
d_dipole_x/ = 0.2996 [ 1.4391]
d_dipole_x/ = 0.0768 [ 0.3689]
d_dipole_x/ = -0.8266 [ -3.9704]
d_dipole_x/ = -0.4620 [ -2.2193]
d_dipole_x/ = -0.0887 [ -0.4258]
d_dipole_x/ = 0.1125 [ 0.5405]
d_dipole_x/ = 0.0172 [ 0.0826]
d_dipole_x/ = 0.0033 [ 0.0157]
d_dipole_x/ = 0.1251 [ 0.6007]
d_dipole_x/ = -0.0059 [ -0.0286]
d_dipole_x/ = 0.0139 [ 0.0667]
Y vector of derivative dipole (au) [debye/angstrom]
d_dipole_y/ = -0.2117 [ -1.0168]
d_dipole_y/ = 0.2948 [ 1.4160]
d_dipole_y/ = 0.0251 [ 0.1206]
d_dipole_y/ = 0.1016 [ 0.4881]
d_dipole_y/ = -0.4073 [ -1.9562]
d_dipole_y/ = 0.0125 [ 0.0601]
d_dipole_y/ = -0.0006 [ -0.0030]
d_dipole_y/ = 0.0628 [ 0.3019]
d_dipole_y/ = 0.0303 [ 0.1455]
d_dipole_y/ = -0.0141 [ -0.0677]
d_dipole_y/ = 0.1166 [ 0.5599]
d_dipole_y/ = -0.0169 [ -0.0811]
d_dipole_y/ = 0.1108 [ 0.5321]
d_dipole_y/ = -0.9901 [ -4.7557]
d_dipole_y/ = 0.0683 [ 0.3279]
d_dipole_y/ = 0.4706 [ 2.2604]
d_dipole_y/ = 1.9002 [ 9.1268]
d_dipole_y/ = -0.2574 [ -1.2361]
d_dipole_y/ = 0.0616 [ 0.2958]
d_dipole_y/ = -1.1095 [ -5.3292]
d_dipole_y/ = 0.2515 [ 1.2082]
d_dipole_y/ = -0.2330 [ -1.1193]
d_dipole_y/ = -0.5770 [ -2.7713]
d_dipole_y/ = 0.0270 [ 0.1296]
d_dipole_y/ = 0.0683 [ 0.3281]
d_dipole_y/ = 1.1398 [ 5.4747]
d_dipole_y/ = -0.0936 [ -0.4498]
d_dipole_y/ = 0.3270 [ 1.5705]
d_dipole_y/ = -1.1959 [ -5.7439]
d_dipole_y/ = 0.0423 [ 0.2033]
d_dipole_y/ = -0.5262 [ -2.5275]
d_dipole_y/ = 2.7086 [ 13.0099]
d_dipole_y/ = -0.0731 [ -0.3511]
d_dipole_y/ = 0.3840 [ 1.8445]
d_dipole_y/ = -0.6447 [ -3.0965]
d_dipole_y/ = 0.0184 [ 0.0886]
d_dipole_y/ = -0.1813 [ -0.8709]
d_dipole_y/ = -1.4288 [ -6.8631]
d_dipole_y/ = 0.0507 [ 0.2437]
d_dipole_y/ = -0.2782 [ -1.3363]
d_dipole_y/ = -0.1437 [ -0.6902]
d_dipole_y/ = 0.0118 [ 0.0566]
d_dipole_y/ = 0.0158 [ 0.0757]
d_dipole_y/ = -0.2218 [ -1.0654]
d_dipole_y/ = -0.0229 [ -0.1099]
d_dipole_y/ = 0.1145 [ 0.5501]
d_dipole_y/ = 1.3301 [ 6.3887]
d_dipole_y/ = 0.3249 [ 1.5604]
d_dipole_y/ = 0.3191 [ 1.5328]
d_dipole_y/ = -0.8115 [ -3.8979]
d_dipole_y/ = -0.1431 [ -0.6876]
d_dipole_y/ = -0.3336 [ -1.6026]
d_dipole_y/ = -1.0058 [ -4.8313]
d_dipole_y/ = -0.1804 [ -0.8666]
d_dipole_y/ = -0.0212 [ -0.1019]
d_dipole_y/ = 0.1334 [ 0.6408]
d_dipole_y/ = 0.0190 [ 0.0914]
d_dipole_y/ = 0.0316 [ 0.1516]
d_dipole_y/ = 0.1161 [ 0.5575]
d_dipole_y/ = 0.0004 [ 0.0021]
Z vector of derivative dipole (au) [debye/angstrom]
d_dipole_z/ = -0.0020 [ -0.0097]
d_dipole_z/ = -0.0145 [ -0.0695]
d_dipole_z/ = 0.0398 [ 0.1913]
d_dipole_z/ = -0.0153 [ -0.0734]
d_dipole_z/ = 0.0038 [ 0.0180]
d_dipole_z/ = -0.2303 [ -1.1061]
d_dipole_z/ = 0.0054 [ 0.0260]
d_dipole_z/ = 0.0069 [ 0.0331]
d_dipole_z/ = 0.1187 [ 0.5703]
d_dipole_z/ = 0.0084 [ 0.0405]
d_dipole_z/ = 0.0038 [ 0.0180]
d_dipole_z/ = 0.1227 [ 0.5891]
d_dipole_z/ = -0.0402 [ -0.1933]
d_dipole_z/ = 0.0645 [ 0.3100]
d_dipole_z/ = -0.0124 [ -0.0595]
d_dipole_z/ = 0.3990 [ 1.9167]
d_dipole_z/ = -0.3768 [ -1.8098]
d_dipole_z/ = 0.4503 [ 2.1629]
d_dipole_z/ = -0.1111 [ -0.5334]
d_dipole_z/ = 0.3005 [ 1.4433]
d_dipole_z/ = -0.3079 [ -1.4787]
d_dipole_z/ = -0.2753 [ -1.3221]
d_dipole_z/ = 0.0464 [ 0.2230]
d_dipole_z/ = -0.2981 [ -1.4319]
d_dipole_z/ = -0.0095 [ -0.0457]
d_dipole_z/ = -0.0492 [ -0.2364]
d_dipole_z/ = 0.0704 [ 0.3380]
d_dipole_z/ = -0.0108 [ -0.0518]
d_dipole_z/ = 0.0533 [ 0.2558]
d_dipole_z/ = -0.0418 [ -0.2005]
d_dipole_z/ = 0.0233 [ 0.1118]
d_dipole_z/ = -0.1107 [ -0.5316]
d_dipole_z/ = 0.2240 [ 1.0757]
d_dipole_z/ = -0.0157 [ -0.0756]
d_dipole_z/ = 0.0210 [ 0.1008]
d_dipole_z/ = -0.2117 [ -1.0167]
d_dipole_z/ = 0.0086 [ 0.0411]
d_dipole_z/ = 0.0561 [ 0.2696]
d_dipole_z/ = -0.2130 [ -1.0232]
d_dipole_z/ = 0.0128 [ 0.0614]
d_dipole_z/ = 0.0070 [ 0.0338]
d_dipole_z/ = 0.0688 [ 0.3304]
d_dipole_z/ = -0.0007 [ -0.0034]
d_dipole_z/ = -0.0216 [ -0.1040]
d_dipole_z/ = -0.0022 [ -0.0106]
d_dipole_z/ = -0.0463 [ -0.2225]
d_dipole_z/ = 0.3438 [ 1.6511]
d_dipole_z/