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=79878
bylaska@archive.emsl.pnl.gov:chemdb2/24/10/nwchemarrows-2024-4-16-23-25-183913.out-676232-2024-4-18-5:37:2
argument 1 = /home/bylaska/Projects/Work/RUNARROWS0/nwchemarrows-2024-4-16-23-25-183913.nw
============================== echo of input deck ==============================
permanent_dir /home/bylaska/Projects/Work/RUNARROWS0
scratch_dir /home/bylaska/Projects/Work/RUNARROWS0
######################### START NWCHEM INPUT DECK - NWJOB 183913 ########################
#
# NWChemJobId: 661ec5c8b248575eb854eed8
#
# NWChem Input Generation (tnt_submit5) - The current time is Tue Apr 16 11:38:52 2024
# - adding tag resubmitjob:6 osmiles:O=N(=O)NCN(CN(CO)N(=O)=O)N(=O)=O:osmiles to input deck.
#
# - pubchem_synonyms = ['']
#
# - queue_number = 183913
# - mformula = C3H8N6O7
# - name = /srv/arrows/Projects/Work/chemdb99-878759.xyz theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0}
# - smiles = OCN(N(=O)=O)CN(N(=O)=O)CNN(=O)=O
# - csmiles = OCN(N(=O)=O)CN(N(=O)=O)CNN(=O)=O
# - InChI = InChI=1S/C3H8N6O7/c10-3-6(9(15)16)2-5(8(13)14)1-4-7(11)12/h4,10H,1-3H2
# - InChIKey = KLQICZGVIIMEGJ-UHFFFAOYSA-N
# - pubchem_cid = 0
# - pubchem_smiles =
# - pubchem_iupac =
# - pubchem_synonym0 =
# - theory = dft
# - pspw4 = False
# - paw = False
# - xc = b3lyp
# - basis = 6-311++G(2d,2p)
# - basisHZ = default
# - theory_property = dft
# - property_pspw4 = False
# - property_paw = False
# - xc_property = b3lyp
# - basis_property = 6-311++G(2d,2p)
# - 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
#
#
#
# O
#
#
#
# | |
# | |
# | |
#
#
# H N
#
# ___ ___ \_
# \__ __/ \_ \_
# \_ \
# N \ O O
# H H
#
#
# | \ / | |
# | \ / | |
# | \ / | |
# | \ |
# | \ /
# H __________/_ /_ N
# / \__ __/ \__
# / \_ __/ \_ ___ \_
# | \_ __/ \_ __/ \_ \_
# / \_ \
# / N N \ O
# /
#
# H
# | |
# | |
# | |
# |
# |
# N H _________/_
# / \__
# _/ \_ | \__
# _/ _/ \_ \_ / \_
# / _/ \_ \ /
# O / \ O / O
#
#
# H
# |
# |
# |
#
#
# H
#
#
#
#
#
title "swnc: ovcb theory=dft xc=b3lyp formula=C3H8N6O7 charge=0 mult=1"
#machinejob:Shirky
#vtag= resubmitjob:6 osmiles:O=N(=O)NCN(CN(CO)N(=O)=O)N(=O)=O:osmiles
echo
start dft-b3lyp-183913
memory 1900 mb
charge 0
geometry units angstroms print xyz noautosym noautoz
O 0.592327 1.457442 3.027650
N 1.157340 1.444328 1.940045
O 1.749615 2.376650 1.411934
N 1.164583 0.256118 1.254155
C 0.145243 -0.741421 1.598601
N -0.305160 -1.438538 0.414448
C -1.425787 -1.001414 -0.400627
N -1.132888 0.079055 -1.343869
C -0.002260 0.033222 -2.264324
O 1.170403 0.615186 -1.730048
N -1.630294 1.350338 -1.073378
O -2.486582 1.459830 -0.208304
O -1.176906 2.261595 -1.755591
N 0.478432 -2.503121 -0.050583
O 0.140486 -3.022397 -1.104909
O 1.425013 -2.828154 0.643079
H 1.393606 0.396627 0.272566
H -0.710385 -0.245580 2.052983
H 0.549501 -1.462672 2.302158
H -2.209119 -0.642034 0.258266
H -1.782952 -1.861665 -0.954654
H -0.291416 0.516371 -3.193119
H 0.205894 -1.016717 -2.440730
H 1.092431 1.574457 -1.809054
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; diagonal_hessian; 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 2.126000 1.576000 2.126000 2.096000 2.126000 2.096000 2.126000 2.096000 1.576000 2.126000 1.576000 1.576000 2.126000 1.576000 1.576000 1.172000 1.172000 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-b3lyp-183913.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
62
gaussian
output homo-restricted.cube
end
task dplot
dplot
TITLE LUMO_Orbital
vectors dft-b3lyp-183913.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
63
gaussian
output lumo-restricted.cube
end
task dplot
######################### END NWCHEM INPUT DECK - NWJOB 183913 ########################
================================================================================
Northwest Computational Chemistry Package (NWChem) 7.2.0
--------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2022
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 = arrow16
program = /home/bylaska/bin/nwchem
date = Tue Apr 16 23:25:07 2024
compiled = Fri_Dec_16_23:31:25_2022
source = /home/bylaska/nwchem-releases/nwchem
nwchem branch = 7.2.0
nwchem revision = v7.2.0-beta1-192-ge2a12cd
ga revision = 5.8.0
use scalapack = F
input = /home/bylaska/Projects/Work/RUNARROWS0/nwchemarrows-2024-4-16-23-25-183913.nw
prefix = dft-b3lyp-183913.
data base = /home/bylaska/Projects/Work/RUNARROWS0/dft-b3lyp-183913.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=C3H8N6O7 charge=0 mult=1
---------------------------------------------------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
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 0.59241027 1.45841309 3.02485540
2 N 7.0000 1.15742327 1.44529909 1.93725040
3 O 8.0000 1.74969827 2.37762109 1.40913940
4 N 7.0000 1.16466627 0.25708909 1.25136040
5 C 6.0000 0.14532627 -0.74044991 1.59580640
6 N 7.0000 -0.30507673 -1.43756691 0.41165340
7 C 6.0000 -1.42570373 -1.00044291 -0.40342160
8 N 7.0000 -1.13280473 0.08002609 -1.34666360
9 C 6.0000 -0.00217673 0.03419309 -2.26711860
10 O 8.0000 1.17048627 0.61615709 -1.73284260
11 N 7.0000 -1.63021073 1.35130909 -1.07617260
12 O 8.0000 -2.48649873 1.46080109 -0.21109860
13 O 8.0000 -1.17682273 2.26256609 -1.75838560
14 N 7.0000 0.47851527 -2.50214991 -0.05337760
15 O 8.0000 0.14056927 -3.02142591 -1.10770360
16 O 8.0000 1.42509627 -2.82718291 0.64028440
17 H 1.0000 1.39368927 0.39759809 0.26977140
18 H 1.0000 -0.71030173 -0.24460891 2.05018840
19 H 1.0000 0.54958427 -1.46170091 2.29936340
20 H 1.0000 -2.20903573 -0.64106291 0.25547140
21 H 1.0000 -1.78286873 -1.86069391 -0.95744860
22 H 1.0000 -0.29133273 0.51734209 -3.19591360
23 H 1.0000 0.20597727 -1.01574591 -2.44352460
24 H 1.0000 1.09251427 1.57542809 -1.81184860
Atomic Mass
-----------
O 15.994910
N 14.003070
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 1293.3448476206
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000000000 -0.0000000000 -0.0000000000
XYZ format geometry
-------------------
24
geometry
O 0.59241027 1.45841309 3.02485540
N 1.15742327 1.44529909 1.93725040
O 1.74969827 2.37762109 1.40913940
N 1.16466627 0.25708909 1.25136040
C 0.14532627 -0.74044991 1.59580640
N -0.30507673 -1.43756691 0.41165340
C -1.42570373 -1.00044291 -0.40342160
N -1.13280473 0.08002609 -1.34666360
C -0.00217673 0.03419309 -2.26711860
O 1.17048627 0.61615709 -1.73284260
N -1.63021073 1.35130909 -1.07617260
O -2.48649873 1.46080109 -0.21109860
O -1.17682273 2.26256609 -1.75838560
N 0.47851527 -2.50214991 -0.05337760
O 0.14056927 -3.02142591 -1.10770360
O 1.42509627 -2.82718291 0.64028440
H 1.39368927 0.39759809 0.26977140
H -0.71030173 -0.24460891 2.05018840
H 0.54958427 -1.46170091 2.29936340
H -2.20903573 -0.64106291 0.25547140
H -1.78286873 -1.86069391 -0.95744860
H -0.29133273 0.51734209 -3.19591360
H 0.20597727 -1.01574591 -2.44352460
H 1.09251427 1.57542809 -1.81184860
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 N | 1 O | 2.31620 | 1.22568
3 O | 2 N | 2.31360 | 1.22430
4 N | 2 N | 2.59267 | 1.37198
5 C | 4 N | 2.77267 | 1.46724
6 N | 5 C | 2.73263 | 1.44605
7 C | 6 N | 2.74579 | 1.45301
8 N | 7 C | 2.76631 | 1.46387
9 C | 8 N | 2.75645 | 1.45865
10 O | 9 C | 2.67199 | 1.41396
11 N | 8 N | 2.62987 | 1.39167
12 O | 11 N | 2.30947 | 1.22212
13 O | 11 N | 2.31548 | 1.22530
14 N | 6 N | 2.64805 | 1.40129
15 O | 14 N | 2.31093 | 1.22289
16 O | 14 N | 2.30115 | 1.21771
17 H | 4 N | 1.92317 | 1.01770
18 H | 5 C | 2.05661 | 1.08831
19 H | 5 C | 2.05157 | 1.08564
20 H | 7 C | 2.05007 | 1.08485
21 H | 7 C | 2.04802 | 1.08376
22 H | 9 C | 2.05251 | 1.08614
23 H | 9 C | 2.05000 | 1.08481
24 H | 10 O | 1.82486 | 0.96567
------------------------------------------------------------------------------
number of included internuclear distances: 23
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
1 O | 2 N | 3 O | 126.70
1 O | 2 N | 4 N | 117.08
3 O | 2 N | 4 N | 116.19
2 N | 4 N | 5 C | 117.89
2 N | 4 N | 17 H | 111.33
5 C | 4 N | 17 H | 118.47
4 N | 5 C | 6 N | 110.60
4 N | 5 C | 18 H | 109.54
4 N | 5 C | 19 H | 110.19
6 N | 5 C | 18 H | 108.46
6 N | 5 C | 19 H | 109.05
18 H | 5 C | 19 H | 108.96
5 C | 6 N | 7 C | 123.68
5 C | 6 N | 14 N | 117.63
7 C | 6 N | 14 N | 118.27
6 N | 7 C | 8 N | 115.42
6 N | 7 C | 20 H | 108.41
6 N | 7 C | 21 H | 107.59
8 N | 7 C | 20 H | 106.94
8 N | 7 C | 21 H | 108.81
20 H | 7 C | 21 H | 109.60
7 C | 8 N | 9 C | 122.58
7 C | 8 N | 11 N | 118.52
9 C | 8 N | 11 N | 115.37
8 N | 9 C | 10 O | 113.05
8 N | 9 C | 22 H | 108.62
8 N | 9 C | 23 H | 106.37
10 O | 9 C | 22 H | 111.15
10 O | 9 C | 23 H | 107.50
22 H | 9 C | 23 H | 110.03
9 C | 10 O | 24 H | 108.12
8 N | 11 N | 12 O | 118.02
8 N | 11 N | 13 O | 116.03
12 O | 11 N | 13 O | 125.93
6 N | 14 N | 15 O | 117.01
6 N | 14 N | 16 O | 116.64
15 O | 14 N | 16 O | 126.34
------------------------------------------------------------------------------
number of included internuclear angles: 37
==============================================================================
library name resolved from: .nwchemrc
library file name is: