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=59754
bylaska@archive.emsl.pnl.gov:chemdb2/32/63/nwchemarrows-2021-1-6-4-9-113652.out-903388-2021-1-6-12:37:2
argument 1 = /home/bylaska/Projects/Work/RUNARROWS0/nwchemarrows-2021-1-6-4-9-113652.nw
============================== echo of input deck ==============================
permanent_dir /home/bylaska/Projects/Work/RUNARROWS0
scratch_dir /home/bylaska/Projects/Work/RUNARROWS0
######################### START NWCHEM INPUT DECK - NWJOB 113652 ########################
#
# NWChemJobId: 5fd9facfb7e6ef9af4f2f586
#
# NWChem Input Generation (tnt_submit5) - The current time is Wed Dec 16 04:17:08 2020
# - adding tag osmiles:[O]C1=C[C](C(=O)C=C1)[N](=[OH])[O]:osmiles to input deck.
#
# - pubchem_synonyms = ['']
#
# - queue_number = 113652
# - mformula = C6H4N1O4
# - name = [O][C]1C=CC(=O)C(=C1)N(O)[O]
# - smiles = [O]C1=C[C](C(=O)C=C1)[N](=[OH])[O]
# - csmiles = [O]C1=C[C](C(=O)C=C1)[N](=[OH])[O]
# - InChI = InChI=1S/C6H4NO4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,10H
# - InChIKey = OOHAUONATLQPBQ-UHFFFAOYSA-N
# - pubchem_cid =
# - pubchem_smiles =
# - pubchem_iupac =
# - pubchem_synonym0 =
# - theory = dft
# - pspw4 = False
# - paw = False
# - xc = b3lyp
# - basis = default
# - basisHZ = default
# - theory_property = dft
# - property_pspw4 = False
# - property_paw = False
# - xc_property = b3lyp
# - basis_property = default
# - basisHZ_property = default
# - type = ovcb
# - solvation_type = COSMO
# - 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
#
#
#
# H
#
# __
# \_
# \_
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# O O
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#
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# | | | |
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# | |
# N |__| H
# _/ \_
# _ __ __/ \_ __
# _/ \_ _/ \__ _/
# __/ \__ __/ \_ __/
# \_ _/ \_ _/
# O \./ \__/
# | |
# | | |
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# | __ |
# |_ \_ _
# _/ \__ \__ __/ \_
# __/ \__ \_ _/ \__
# _/ \__ \_ __/ \_
# __/ \__ __/ \__
# H \__/ H
# |
# |
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# O.
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#
title "swnc: ovcb theory=dft xc=b3lyp formula=C6H4N1O4 charge=-1 mult=1"
#machinejob:Shirky
#vtag= osmiles:[O]C1=C[C](C(=O)C=C1)[N](=[OH])[O]:osmiles
echo
start dft-b3lyp-113652
memory 1900 mb
charge -1
geometry units angstroms print xyz noautosym
O 2.45637 1.22499 1.02731
C 2.62087 0.41837 0.07855
C 2.89362 0.78424 -1.19055
C 4.35603 0.87037 -1.30879
C 5.14056 -0.30198 -0.87097
O 6.31296 -0.43853 -1.18401
C 4.45819 -1.20218 0.08695
C 3.26389 -0.80456 0.55660
N 4.92789 2.07964 -0.73787
O 4.52573 2.54303 0.31669
H 3.73661 2.05281 0.70655
O 5.82805 2.75934 -1.33760
H 2.39798 1.67229 -1.59431
H 4.96470 -2.09741 0.41995
H 2.73081 -1.39614 1.30002
end
basis "ao basis" cartesian print
C library "6-311++G(2d,2p)"
H library "6-311++G(2d,2p)"
N library "6-311++G(2d,2p)"
O library "6-311++G(2d,2p)"
end
dft
direct
noio
grid nodisk
mult 1
xc b3lyp
iterations 5001
end
driver; default; maxiter 50; clear; end
task dft optimize ignore
task dft freq numerical
unset scf:converged
cosmo
do_gasphase .true.
rsolv 0.0
ifscrn 2
minbem 3
maxbem 3
radius 1.576000 1.635000 1.635000 2.096000 2.096000 1.576000 1.635000 1.635000 2.126000 1.576000 1.172000 1.576000 1.172000 1.172000 1.172000
end
task dft energy ignore
### Generating HOMO and LUMO Gaussian cube files ###
dplot
TITLE HOMO_Orbital
vectors dft-b3lyp-113652.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
40
gaussian
output homo-restricted.cube
end
task dplot
dplot
TITLE LUMO_Orbital
vectors dft-b3lyp-113652.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
41
gaussian
output lumo-restricted.cube
end
task dplot
######################### END NWCHEM INPUT DECK - NWJOB 113652 ########################
================================================================================
Northwest Computational Chemistry Package (NWChem) 6.8
------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2015
Pacific Northwest National Laboratory
Battelle Memorial Institute
NWChem is an open-source computational chemistry package
distributed under the terms of the
Educational Community License (ECL) 2.0
A copy of the license is included with this distribution
in the LICENSE.TXT file
ACKNOWLEDGMENT
--------------
This software and its documentation were developed at the
EMSL at Pacific Northwest National Laboratory, a multiprogram
national laboratory, operated for the U.S. Department of Energy
by Battelle under Contract Number DE-AC05-76RL01830. Support
for this work was provided by the Department of Energy Office
of Biological and Environmental Research, Office of Basic
Energy Sciences, and the Office of Advanced Scientific Computing.
Job information
---------------
hostname = arrow10
program = /home/bylaska/bin/nwchem
date = Wed Jan 6 04:09:04 2021
compiled = Thu_Dec_07_09:34:11_2017
source = /home/bylaska/nwchem-releases/nwchem
nwchem branch = Development
nwchem revision = 29635
ga revision = N/A
input = /home/bylaska/Projects/Work/RUNARROWS0/nwchemarrows-2021-1-6-4-9-113652.nw
prefix = dft-b3lyp-113652.
data base = /home/bylaska/Projects/Work/RUNARROWS0/dft-b3lyp-113652.db
status = startup
nproc = 32
time left = -1s
Memory information
------------------
heap = 62259198 doubles = 475.0 Mbytes
stack = 62259195 doubles = 475.0 Mbytes
global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack)
total = 249036793 doubles = 1900.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = /home/bylaska/Projects/Work/RUNARROWS0
0 scratch = /home/bylaska/Projects/Work/RUNARROWS0
NWChem Input Module
-------------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H4N1O4 charge=-1 mult=1
----------------------------------------------------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
Geometry "geometry" -> ""
-------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -1.81842962 0.43910101 1.40253810
2 C 6.0000 -1.65392962 -0.36751899 0.45377810
3 C 6.0000 -1.38117962 -0.00164899 -0.81532190
4 C 6.0000 0.08123038 0.08448101 -0.93356190
5 C 6.0000 0.86576038 -1.08786899 -0.49574190
6 O 8.0000 2.03816038 -1.22441899 -0.80878190
7 C 6.0000 0.18339038 -1.98806899 0.46217810
8 C 6.0000 -1.01090962 -1.59044899 0.93182810
9 N 7.0000 0.65309038 1.29375101 -0.36264190
10 O 8.0000 0.25093038 1.75714101 0.69191810
11 H 1.0000 -0.53818962 1.26692101 1.08177810
12 O 8.0000 1.55325038 1.97345101 -0.96237190
13 H 1.0000 -1.87681962 0.88640101 -1.21908190
14 H 1.0000 0.68990038 -2.88329899 0.79517810
15 H 1.0000 -1.54398962 -2.18202899 1.67524810
Atomic Mass
-----------
O 15.994910
C 12.000000
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 616.0798915259
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 1.25612
2 Stretch 2 3 1.34865
3 Stretch 2 8 1.46204
4 Stretch 3 4 1.46971
5 Stretch 3 13 1.09422
6 Stretch 4 5 1.47702
7 Stretch 4 9 1.45441
8 Stretch 5 6 1.22113
9 Stretch 5 7 1.48108
10 Stretch 7 8 1.34351
11 Stretch 7 14 1.08115
12 Stretch 8 15 1.08941
13 Stretch 9 10 1.22007
14 Stretch 9 12 1.27748
15 Stretch 10 11 1.00748
16 Bend 1 2 3 124.26586
17 Bend 1 2 8 110.35037
18 Bend 2 3 4 107.02796
19 Bend 2 3 13 118.41093
20 Bend 2 8 7 121.61555
21 Bend 2 8 15 117.52498
22 Bend 3 2 8 116.46544
23 Bend 3 4 5 117.26832
24 Bend 3 4 9 114.10331
25 Bend 4 3 13 111.92951
26 Bend 4 5 6 121.51555
27 Bend 4 5 7 115.43120
28 Bend 4 9 10 121.70066
29 Bend 4 9 12 122.35447
30 Bend 5 4 9 109.55678
31 Bend 5 7 8 117.11417
32 Bend 5 7 14 119.12024
33 Bend 6 5 7 122.69549
34 Bend 7 8 15 120.85180
35 Bend 8 7 14 123.63187
36 Bend 9 10 11 114.06955
37 Bend 10 9 12 115.84647
38 Torsion 1 2 3 4 89.17076
39 Torsion 1 2 3 13 -38.40033
40 Torsion 1 2 8 7 -119.09076
41 Torsion 1 2 8 15 61.90868
42 Torsion 2 3 4 5 52.19177
43 Torsion 2 3 4 9 -77.83645
44 Torsion 2 8 7 5 3.98549
45 Torsion 2 8 7 14 179.73591
46 Torsion 3 2 8 7 29.72039
47 Torsion 3 2 8 15 -149.28017
48 Torsion 3 4 5 6 164.41594
49 Torsion 3 4 5 7 -22.27524
50 Torsion 3 4 9 10 40.57797
51 Torsion 3 4 9 12 -135.66474
52 Torsion 4 3 2 8 -54.84879
53 Torsion 4 5 7 8 -6.18369
54 Torsion 4 5 7 14 177.86617
55 Torsion 4 9 10 11 -3.98280
56 Torsion 5 4 3 13 -176.52971
57 Torsion 5 4 9 10 -93.17713
58 Torsion 5 4 9 12 90.58016
59 Torsion 5 7 8 15 -177.04692
60 Torsion 6 5 4 9 -63.46530
61 Torsion 6 5 7 8 167.03771
62 Torsion 6 5 7 14 -8.91244
63 Torsion 7 5 4 9 109.84353
64 Torsion 8 2 3 13 177.58012
65 Torsion 9 4 3 13 53.44207
66 Torsion 11 10 9 12 172.49071
67 Torsion 14 7 8 15 -1.29649
XYZ format geometry
-------------------
15
geometry
O -1.81842962 0.43910101 1.40253810
C -1.65392962 -0.36751899 0.45377810
C -1.38117962 -0.00164899 -0.81532190
C 0.08123038 0.08448101 -0.93356190
C 0.86576038 -1.08786899 -0.49574190
O 2.03816038 -1.22441899 -0.80878190
C 0.18339038 -1.98806899 0.46217810
C -1.01090962 -1.59044899 0.93182810
N 0.65309038 1.29375101 -0.36264190
O 0.25093038 1.75714101 0.69191810
H -0.53818962 1.26692101 1.08177810
O 1.55325038 1.97345101 -0.96237190
H -1.87681962 0.88640101 -1.21908190
H 0.68990038 -2.88329899 0.79517810
H -1.54398962 -2.18202899 1.67524810
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 O | 2.37373 | 1.25612
3 C | 2 C | 2.54859 | 1.34865
4 C | 3 C | 2.77735 | 1.46971
5 C | 4 C | 2.79116 | 1.47702
6 O | 5 C | 2.30760 | 1.22113
7 C | 5 C | 2.79884 | 1.48108
8 C | 2 C | 2.76286 | 1.46204
8 C | 7 C | 2.53887 | 1.34351
9 N | 4 C | 2.74844 | 1.45441
10 O | 9 N | 2.30559 | 1.22007
11 H | 10 O | 1.90386 | 1.00748
12 O | 9 N | 2.41409 | 1.27748
13 H | 3 C | 2.06777 | 1.09422
14 H | 7 C | 2.04307 | 1.08115
15 H | 8 C | 2.05869 | 1.08941
------------------------------------------------------------------------------
number of included internuclear distances: 15
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
1 O | 2 C | 3 C | 124.27
1 O | 2 C | 8 C | 110.35
3 C | 2 C | 8 C | 116.47
2 C | 3 C | 4 C | 107.03
2 C | 3 C | 13 H | 118.41
4 C | 3 C | 13 H | 111.93
3 C | 4 C | 5 C | 117.27
3 C | 4 C | 9 N | 114.10
5 C | 4 C | 9 N | 109.56
4 C | 5 C | 6 O | 121.52
4 C | 5 C | 7 C | 115.43
6 O | 5 C | 7 C | 122.70
5 C | 7 C | 8 C | 117.11
5 C | 7 C | 14 H | 119.12
8 C | 7 C | 14 H | 123.63
2 C | 8 C | 7 C | 121.62
2 C | 8 C | 15 H | 117.52
7 C | 8 C | 15 H | 120.85
4 C | 9 N | 10 O | 121.70
4 C | 9 N | 12 O | 122.35
10 O | 9 N | 12 O | 115.85
9 N | 10 O | 11 H | 114.07
------------------------------------------------------------------------------
number of included internuclear angles: 22
==============================================================================
warning:::::::::::::: from_nwchemrc
NWCHEM_BASIS_LIBRARY set to: