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=60698
bylaska@archive.emsl.pnl.gov:chemdb2/82/3/nwchemarrows.out-462370-2021-4-9-21:37:2
argument 1 = /home/bylaska/Projects/Work/RUNARROWS/nwchemarrows.nw
============================== echo of input deck ==============================
permanent_dir /home/bylaska/Projects/Work/RUNARROWS
scratch_dir /home/bylaska/Projects/Work/RUNARROWS
######################### START NWCHEM INPUT DECK - NWJOB 117177 ########################
#
# NWChemJobId: 6027394e8f8dc9c7a24fcb86
#
# NWChem Input Generation (tnt_submit5) - The current time is Fri Feb 12 18:28:18 2021
# - adding tag osmiles:C[O:10][N+:20](C1=[C:11]C=CC(=C1)[N+](=O)[O-])([O-])[O:21]:osmiles to input deck.
#
# - pubchem_synonyms = ['']
#
# - queue_number = 117177
# - mformula = C7H6N2O5
# - name = CO[N](=O)(=O)c1[c]ccc(c1)N(=O)=O
# - smiles = C[O:10][N+:20](C1=[C:11]C=CC(=C1)[N+](=O)[O-])([O-])[O:21]
# - csmiles = CO[N+](c1[c]ccc(c1)[N+](=O)[O-])([O])[O-]
# - InChI = InChI=1S/C7H6N2O5/c1-14-9(12,13)7-4-2-3-6(5-7)8(10)11/h2-3,5H,1H3
# - InChIKey = YRJRPQHCGZVWBA-UHFFFAOYSA-N
# - pubchem_cid = 0
# - pubchem_smiles =
# - pubchem_iupac =
# - pubchem_synonym0 =
# - theory = dft
# - pspw4 = False
# - paw = False
# - xc = pbe
# - basis = default
# - basisHZ = default
# - theory_property = dft
# - property_pspw4 = False
# - property_paw = False
# - xc_property = pbe
# - basis_property = default
# - basisHZ_property = default
# - type = ovcb
# - solvation_type = COSMO
# - charge = 0
# - mult = 1
# - babel gen. xyz = True
# - cactus gen. xyz = False
# - bonds rotated = False
# - machine = Shirky
# - emailresults =
#
# - twirl webpage = TwirlMol Link
# - image webpage = GIF Image Link
# - nmrdb webpage = 1H NMR prediction
# - nmrdb webpage = 13C NMR prediction
# - nmrdb webpage = COSY prediction
# - nmrdb webpage = HSQC/HMBC prediction
#
#
#
# H
#
#
# /
# /
# /
# _ |
# O /
# _.____________\
# / \
# | / / \
# | / / \ |
# | | / \ \
# / | \ \
# / / \ \
# O. _____ N+ _________\ / \ /_________ H
# \ \ /
# | |
# \ /
# | \ /
# | \ /
# | | ___________ |
# \ /
# \______________
# H O / \
# | |
# __ __ / \
# \__ __/ / \
# \_ _/ / \
# \_/
# /\ _
# | \ H N+ ______ O
# / \
# / \ /
# / \ /|
# \ / /
# H H / /
#
# O
#
#
#
#
#
title "swnc: ovcb theory=dft xc=pbe formula=C7H6N2O5 charge=0 mult=1"
#machinejob:Shirky
#vtag= osmiles:C[O:10][N+:20](C1=[C:11]C=CC(=C1)[N+](=O)[O-])([O-])[O:21]:osmiles
echo
start dft-pbe-117177
memory 1900 mb
charge 0
geometry units angstroms print xyz noautosym
C 3.67678 3.14703 -1.02280
O 4.00878 1.82019 -1.40321
N 3.32047 0.87014 -0.58495
C 3.63912 -0.50273 -0.96605
C 4.54885 -0.74316 -2.00409
C 4.86949 -2.03919 -2.40467
C 4.27973 -3.12913 -1.76625
C 3.37183 -2.91230 -0.72017
C 3.04892 -1.60882 -0.31578
N 2.75502 -4.06377 -0.04664
O 3.06821 -5.19591 -0.44452
O 1.96256 -3.83507 0.87471
O 3.64982 1.05015 0.71749
O 1.98062 1.05398 -0.67715
H 2.61683 3.36114 -1.18654
H 4.25114 3.82314 -1.66364
H 3.96032 3.35712 0.01227
H 5.57762 -2.19118 -3.21577
H 4.53632 -4.13594 -2.09341
H 2.34225 -1.42693 0.49517
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 xpbe96 cpbe96
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 2.096000 1.576000 2.126000 1.635000 1.635000 1.635000 1.635000 1.635000 1.635000 2.126000 1.576000 1.576000 1.576000 1.576000 1.172000 1.172000 1.172000 1.172000 1.172000 1.172000
end
task dft energy ignore
### Generating HOMO and LUMO Gaussian cube files ###
dplot
TITLE HOMO_Orbital
vectors dft-pbe-117177.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
51
gaussian
output homo-restricted.cube
end
task dplot
dplot
TITLE LUMO_Orbital
vectors dft-pbe-117177.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
52
gaussian
output lumo-restricted.cube
end
task dplot
######################### END NWCHEM INPUT DECK - NWJOB 117177 ########################
================================================================================
Northwest Computational Chemistry Package (NWChem) 6.8
------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2015
Pacific Northwest National Laboratory
Battelle Memorial Institute
NWChem is an open-source computational chemistry package
distributed under the terms of the
Educational Community License (ECL) 2.0
A copy of the license is included with this distribution
in the LICENSE.TXT file
ACKNOWLEDGMENT
--------------
This software and its documentation were developed at the
EMSL at Pacific Northwest National Laboratory, a multiprogram
national laboratory, operated for the U.S. Department of Energy
by Battelle under Contract Number DE-AC05-76RL01830. Support
for this work was provided by the Department of Energy Office
of Biological and Environmental Research, Office of Basic
Energy Sciences, and the Office of Advanced Scientific Computing.
Job information
---------------
hostname = arrow7
program = /home/bylaska/bin/nwchem
date = Thu Apr 8 22:01:05 2021
compiled = Sun_Nov_26_12:45:38_2017
source = /home/bylaska/nwchem-releases/nwchem
nwchem branch = Development
nwchem revision = 29635
ga revision = N/A
input = /home/bylaska/Projects/Work/RUNARROWS/nwchemarrows.nw
prefix = dft-pbe-117177.
data base = /home/bylaska/Projects/Work/RUNARROWS/dft-pbe-117177.db
status = startup
nproc = 32
time left = -1s
Memory information
------------------
heap = 62259198 doubles = 475.0 Mbytes
stack = 62259195 doubles = 475.0 Mbytes
global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack)
total = 249036793 doubles = 1900.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = /home/bylaska/Projects/Work/RUNARROWS
0 scratch = /home/bylaska/Projects/Work/RUNARROWS
NWChem Input Module
-------------------
swnc: ovcb theory=dft xc=pbe formula=C7H6N2O5 charge=0 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 C 6.0000 0.26716088 4.19753137 -0.29012010
2 O 8.0000 0.59916088 2.87069137 -0.67053010
3 N 7.0000 -0.08914912 1.92064137 0.14772990
4 C 6.0000 0.22950088 0.54777137 -0.23337010
5 C 6.0000 1.13923088 0.30734137 -1.27141010
6 C 6.0000 1.45987088 -0.98868863 -1.67199010
7 C 6.0000 0.87011088 -2.07862863 -1.03357010
8 C 6.0000 -0.03778912 -1.86179863 0.01250990
9 C 6.0000 -0.36069912 -0.55831863 0.41689990
10 N 7.0000 -0.65459912 -3.01326863 0.68603990
11 O 8.0000 -0.34140912 -4.14540863 0.28815990
12 O 8.0000 -1.44705912 -2.78456863 1.60738990
13 O 8.0000 0.24020088 2.10065137 1.45016990
14 O 8.0000 -1.42899912 2.10448137 0.05552990
15 H 1.0000 -0.79278912 4.41164137 -0.45386010
16 H 1.0000 0.84152088 4.87364137 -0.93096010
17 H 1.0000 0.55070088 4.40762137 0.74494990
18 H 1.0000 2.16800088 -1.14067863 -2.48309010
19 H 1.0000 1.12670088 -3.08543863 -1.36073010
20 H 1.0000 -1.06736912 -0.37642863 1.22784990
Atomic Mass
-----------
C 12.000000
O 15.994910
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 880.1798692455
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 1.41966
2 Stretch 1 15 1.09369
3 Stretch 1 16 1.09439
4 Stretch 1 17 1.09357
5 Stretch 2 3 1.43035
6 Stretch 3 4 1.45998
7 Stretch 3 13 1.35544
8 Stretch 3 14 1.35554
9 Stretch 4 5 1.40105
10 Stretch 4 9 1.41231
11 Stretch 5 6 1.39390
12 Stretch 6 7 1.39405
13 Stretch 6 18 1.08740
14 Stretch 7 8 1.40199
15 Stretch 7 19 1.08928
16 Stretch 8 9 1.40245
17 Stretch 8 10 1.46969
18 Stretch 9 20 1.09092
19 Stretch 10 11 1.24022
20 Stretch 10 12 1.23660
21 Bend 1 2 3 110.79045
22 Bend 2 1 15 111.68461
23 Bend 2 1 16 107.32316
24 Bend 2 1 17 111.87241
25 Bend 2 3 4 111.72915
26 Bend 2 3 13 110.15496
27 Bend 2 3 14 110.28284
28 Bend 3 4 5 119.76764
29 Bend 3 4 9 121.67183
30 Bend 4 3 13 108.82460
31 Bend 4 3 14 108.99610
32 Bend 4 5 6 121.45581
33 Bend 4 9 8 119.92905
34 Bend 4 9 20 118.84158
35 Bend 5 4 9 118.56027
36 Bend 5 6 7 119.86977
37 Bend 5 6 18 119.61164
38 Bend 6 7 8 119.65292
39 Bend 6 7 19 119.04234
40 Bend 7 6 18 120.51846
41 Bend 7 8 9 120.53027
42 Bend 7 8 10 119.50835
43 Bend 8 7 19 121.30474
44 Bend 8 9 20 121.22893
45 Bend 8 10 11 117.52903
46 Bend 8 10 12 117.74278
47 Bend 9 8 10 119.96132
48 Bend 11 10 12 124.72819
49 Bend 13 3 14 106.70933
50 Bend 15 1 16 107.45882
51 Bend 15 1 17 110.81647
52 Bend 16 1 17 107.42636
53 Torsion 1 2 3 4 179.54115
54 Torsion 1 2 3 13 -59.37518
55 Torsion 1 2 3 14 58.15163
56 Torsion 2 3 4 5 1.37377
57 Torsion 2 3 4 9 -178.43655
58 Torsion 3 2 1 15 -63.92478
59 Torsion 3 2 1 16 178.54369
60 Torsion 3 2 1 17 60.94631
61 Torsion 3 4 5 6 -179.41905
62 Torsion 3 4 9 8 179.38992
63 Torsion 3 4 9 20 -0.37362
64 Torsion 4 5 6 7 -0.03714
65 Torsion 4 5 6 18 179.83557
66 Torsion 4 9 8 7 0.09609
67 Torsion 4 9 8 10 -179.81772
68 Torsion 5 4 3 13 -120.47921
69 Torsion 5 4 3 14 123.50505
70 Torsion 5 4 9 8 -0.42261
71 Torsion 5 4 9 20 179.81385
72 Torsion 5 6 7 8 -0.29882
73 Torsion 5 6 7 19 179.70342
74 Torsion 6 5 4 9 0.39715
75 Torsion 6 7 8 9 0.26892
76 Torsion 6 7 8 10 -179.81688
77 Torsion 7 8 9 20 179.85386
78 Torsion 7 8 10 11 -0.23205
79 Torsion 7 8 10 12 179.75382
80 Torsion 8 7 6 18 179.82964
81 Torsion 9 4 3 13 59.71047
82 Torsion 9 4 3 14 -56.30527
83 Torsion 9 8 7 19 -179.73337
84 Torsion 9 8 10 11 179.68264
85 Torsion 9 8 10 12 -0.33149
86 Torsion 10 8 7 19 0.18083
87 Torsion 10 8 9 20 -0.05995
88 Torsion 18 6 7 19 -0.16812
XYZ format geometry
-------------------
20
geometry
C 0.26716088 4.19753137 -0.29012010
O 0.59916088 2.87069137 -0.67053010
N -0.08914912 1.92064137 0.14772990
C 0.22950088 0.54777137 -0.23337010
C 1.13923088 0.30734137 -1.27141010
C 1.45987088 -0.98868863 -1.67199010
C 0.87011088 -2.07862863 -1.03357010
C -0.03778912 -1.86179863 0.01250990
C -0.36069912 -0.55831863 0.41689990
N -0.65459912 -3.01326863 0.68603990
O -0.34140912 -4.14540863 0.28815990
O -1.44705912 -2.78456863 1.60738990
O 0.24020088 2.10065137 1.45016990
O -1.42899912 2.10448137 0.05552990
H -0.79278912 4.41164137 -0.45386010
H 0.84152088 4.87364137 -0.93096010
H 0.55070088 4.40762137 0.74494990
H 2.16800088 -1.14067863 -2.48309010
H 1.12670088 -3.08543863 -1.36073010
H -1.06736912 -0.37642863 1.22784990
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 O | 1 C | 2.68277 | 1.41966
3 N | 2 O | 2.70298 | 1.43035
4 C | 3 N | 2.75897 | 1.45998
5 C | 4 C | 2.64760 | 1.40105
6 C | 5 C | 2.63410 | 1.39390
7 C | 6 C | 2.63437 | 1.39405
8 C | 7 C | 2.64938 | 1.40199
9 C | 4 C | 2.66888 | 1.41231
9 C | 8 C | 2.65024 | 1.40245
10 N | 8 C | 2.77731 | 1.46969
11 O | 10 N | 2.34367 | 1.24022
12 O | 10 N | 2.33684 | 1.23660
13 O | 3 N | 2.56142 | 1.35544
14 O | 3 N | 2.56160 | 1.35554
15 H | 1 C | 2.06677 | 1.09369
16 H | 1 C | 2.06810 | 1.09439
17 H | 1 C | 2.06655 | 1.09357
18 H | 6 C | 2.05488 | 1.08740
19 H | 7 C | 2.05845 | 1.08928
20 H | 9 C | 2.06154 | 1.09092
------------------------------------------------------------------------------
number of included internuclear distances: 20
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 O | 1 C | 15 H | 111.68
2 O | 1 C | 16 H | 107.32
2 O | 1 C | 17 H | 111.87
15 H | 1 C | 16 H | 107.46
15 H | 1 C | 17 H | 110.82
16 H | 1 C | 17 H | 107.43
1 C | 2 O | 3 N | 110.79
2 O | 3 N | 4 C | 111.73
2 O | 3 N | 13 O | 110.15
2 O | 3 N | 14 O | 110.28
4 C | 3 N | 13 O | 108.82
4 C | 3 N | 14 O | 109.00
13 O | 3 N | 14 O | 106.71
3 N | 4 C | 5 C | 119.77
3 N | 4 C | 9 C | 121.67
5 C | 4 C | 9 C | 118.56
4 C | 5 C | 6 C | 121.46
5 C | 6 C | 7 C | 119.87
5 C | 6 C | 18 H | 119.61
7 C | 6 C | 18 H | 120.52
6 C | 7 C | 8 C | 119.65
6 C | 7 C | 19 H | 119.04
8 C | 7 C | 19 H | 121.30
7 C | 8 C | 9 C | 120.53
7 C | 8 C | 10 N | 119.51
9 C | 8 C | 10 N | 119.96
4 C | 9 C | 8 C | 119.93
4 C | 9 C | 20 H | 118.84
8 C | 9 C | 20 H | 121.23
8 C | 10 N | 11 O | 117.53
8 C | 10 N | 12 O | 117.74
11 O | 10 N | 12 O | 124.73
------------------------------------------------------------------------------
number of included internuclear angles: 32
==============================================================================
warning:::::::::::::: from_nwchemrc
NWCHEM_BASIS_LIBRARY set to: