Results from an EMSL Arrows Request
Making molecular modeling accessible by combining NWChem, databases, web APIs (https://arrows.emsl.pnnl.gov/api), and email (arrows@emsl.pnnl.gov)
nwdatafile: fetch Id=80168 datafilename=mo_orbital_nwchemarrows-2025-2-10-20-15-188161.out-346432-2025-2-11-6:37:2
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 168475 ########################
#
# NWChemJobId: 62f9c8fe5847bbcd4bc53e45
#
# NWChem Input Generation (tnt_submit5) - The current time is Sun Aug 14 21:17:40 2022
# - adding tag osmiles:O[C]1C(C)[C](N(=O)=O)C(C(=C1O)N(=O)=O)O:osmiles to input deck.
#
# - pubchem_synonyms = ['']
#
# - queue_number = 168475
# - mformula = C7H8N2O7
# - name = O[C]1C(C)[C](N(=O)=O)C(C(=C1O)N(=O)=O)O
# - smiles = O[C]1C(C)[C](N(=O)=O)C(C(=C1O)N(=O)=O)O
# - csmiles = O[C]1C(C)[C](N(=O)=O)C(C(=C1O)N(=O)=O)O
# - InChI = InChI=1S/C7H8N2O7/c1-2-3(8(13)14)6(11)4(9(15)16)7(12)5(2)10/h2,6,10-12H,1H3
# - InChIKey = OXRLXKNRMBIXSK-UHFFFAOYSA-N
# - pubchem_cid = 0
# - 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 = 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
# H O
#
#
# | | \ / | |
# | | \ / | |
# | | | / | |
# \ |
# \ /
# | /
# N __ N _
# _/ __ __/ \__ __ \_
# _/ _ \__ __/ \___ __/ __ \__
# /___/ \_ __/ \__ _/ \___
# O H \_. \__/ O
# | |
# | |
# | | |
# | | | |
# H | | | |
# \_ | | | |
# \_ | | | |
# \_ | | | |
# \_| | |
# |_____________|_ _
# / / \__ __/ \_
# / / \__ ___/ \__
# / / \__ __/ \__
# / / \_./ O
# / / |
# / / |
# |
# H H | |
# | |
# | |
# | |
#
#
# O H
#
# _/
# _/
# /
# H
#
#
#
#
#
title "swnc: ovcb theory=dft xc=b3lyp formula=C7H8N2O7 charge=0 mult=1"
#machinejob:Shirky
#vtag= osmiles:O[C]1C(C)[C](N(=O)=O)C(C(=C1O)N(=O)=O)O:osmiles
echo
start dft-b3lyp-168475
memory 1900 mb
charge 0
geometry units angstroms print xyz noautosym
O 1.52019 -0.36985 1.28589
C 2.28671 -0.20493 0.15662
C 2.66108 1.17957 -0.30198
C 1.49213 1.76241 -1.10790
C 3.92345 1.13988 -1.10067
N 4.57057 2.38948 -1.39101
O 4.21489 3.38110 -0.74748
O 5.44158 2.38350 -2.26869
C 4.38978 -0.04965 -1.87141
C 3.60620 -1.28640 -1.54074
C 2.65074 -1.38314 -0.59564
O 1.91873 -2.50318 -0.26938
N 3.89547 -2.43309 -2.38008
O 3.55362 -3.55399 -1.97205
O 4.42557 -2.21816 -3.47695
O 5.75462 -0.29893 -1.52146
H 1.27952 0.46221 1.72738
H 2.81086 1.79233 0.59622
H 1.30643 1.19101 -2.02540
H 1.68134 2.80107 -1.39877
H 0.56766 1.75533 -0.51878
H 4.31980 0.16292 -2.94611
H 2.29692 -3.29077 -0.71450
H 6.30068 0.29883 -2.07231
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 2.096000 2.096000 2.096000 2.126000 1.576000 1.576000 2.096000 1.635000 1.635000 1.576000 2.126000 1.576000 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-168475.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
60
gaussian
output homo-restricted.cube
end
task dplot
dplot
TITLE LUMO_Orbital
vectors dft-b3lyp-168475.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
61
gaussian
output lumo-restricted.cube
end
task dplot
######################### END NWCHEM INPUT DECK - NWJOB 168475 ########################
================================================================================
Northwest Computational Chemistry Package (NWChem) 6.8
------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2018
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 = arrow2
program = /home/bylaska/bin/nwchem
date = Mon Aug 15 20:38:04 2022
compiled = Thu_Oct_18_13:29:21_2018
source = /home/bylaska/nwchem-releases/nwchem
nwchem branch = Development
nwchem revision = N/A
ga revision = 5.6.5
use scalapack = F
input = /home/bylaska/Projects/Work/RUNARROWS/nwchemarrows.nw
prefix = dft-b3lyp-168475.
data base = /home/bylaska/Projects/Work/RUNARROWS/dft-b3lyp-168475.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=b3lyp formula=C7H8N2O7 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 O 8.0000 -1.98414025 -0.25633350 2.48323317
2 C 6.0000 -1.21762025 -0.09141350 1.35396317
3 C 6.0000 -0.84325025 1.29308650 0.89536317
4 C 6.0000 -2.01220025 1.87592650 0.08944317
5 C 6.0000 0.41911975 1.25339650 0.09667317
6 N 7.0000 1.06623975 2.50299650 -0.19366683
7 O 8.0000 0.71055975 3.49461650 0.44986317
8 O 8.0000 1.93724975 2.49701650 -1.07134683
9 C 6.0000 0.88544975 0.06386650 -0.67406683
10 C 6.0000 0.10186975 -1.17288350 -0.34339683
11 C 6.0000 -0.85359025 -1.26962350 0.60170317
12 O 8.0000 -1.58560025 -2.38966350 0.92796317
13 N 7.0000 0.39113975 -2.31957350 -1.18273683
14 O 8.0000 0.04928975 -3.44047350 -0.77470683
15 O 8.0000 0.92123975 -2.10464350 -2.27960683
16 O 8.0000 2.25028975 -0.18541350 -0.32411683
17 H 1.0000 -2.22481025 0.57572650 2.92472317
18 H 1.0000 -0.69347025 1.90584650 1.79356317
19 H 1.0000 -2.19790025 1.30452650 -0.82805683
20 H 1.0000 -1.82299025 2.91458650 -0.20142683
21 H 1.0000 -2.93667025 1.86884650 0.67856317
22 H 1.0000 0.81546975 0.27643650 -1.74876683
23 H 1.0000 -1.20741025 -3.17725350 0.48284317
24 H 1.0000 2.79634975 0.41234650 -0.87496683
Atomic Mass
-----------
O 15.994910
C 12.000000
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 1198.5015684619
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 1.37477
2 Stretch 1 17 0.97219
3 Stretch 2 3 1.50576
4 Stretch 2 11 1.44450
5 Stretch 3 4 1.53481
6 Stretch 3 5 1.49434
7 Stretch 3 18 1.09758
8 Stretch 4 19 1.09672
9 Stretch 4 20 1.09509
10 Stretch 4 21 1.09625
11 Stretch 5 6 1.43686
12 Stretch 5 9 1.49214
13 Stretch 6 7 1.23448
14 Stretch 6 8 1.23653
15 Stretch 9 10 1.50096
16 Stretch 9 16 1.43087
17 Stretch 9 22 1.09775
18 Stretch 10 11 1.34740
19 Stretch 10 13 1.45020
20 Stretch 11 12 1.37723
21 Stretch 12 23 0.98054
22 Stretch 13 14 1.24087
23 Stretch 13 15 1.23706
24 Stretch 16 24 0.97925
25 Bend 1 2 3 119.94054
26 Bend 1 2 11 118.06286
27 Bend 2 1 17 114.10302
28 Bend 2 3 4 108.64666
29 Bend 2 3 5 110.38896
30 Bend 2 3 18 107.33844
31 Bend 2 11 10 119.04049
32 Bend 2 11 12 113.95481
33 Bend 3 2 11 121.91773
34 Bend 3 4 19 111.74001
35 Bend 3 4 20 111.59579
36 Bend 3 4 21 110.95560
37 Bend 3 5 6 117.73347
38 Bend 3 5 9 124.14283
39 Bend 4 3 5 111.89027
40 Bend 4 3 18 108.76196
41 Bend 5 3 18 109.69028
42 Bend 5 6 7 117.61217
43 Bend 5 6 8 117.15882
44 Bend 5 9 10 112.32862
45 Bend 5 9 16 108.09881
46 Bend 5 9 22 109.35332
47 Bend 6 5 9 116.62676
48 Bend 7 6 8 125.22900
49 Bend 9 10 11 125.72406
50 Bend 9 10 13 114.82729
51 Bend 9 16 24 106.73672
52 Bend 10 9 16 107.48950
53 Bend 10 9 22 109.99591
54 Bend 10 11 12 126.97415
55 Bend 10 13 14 117.96913
56 Bend 10 13 15 117.46982
57 Bend 11 10 13 119.38302
58 Bend 11 12 23 109.91846
59 Bend 14 13 15 124.51043
60 Bend 16 9 22 109.51033
61 Bend 19 4 20 107.53025
62 Bend 19 4 21 107.66335
63 Bend 20 4 21 107.13187
64 Torsion 1 2 3 4 -82.48721
65 Torsion 1 2 3 5 154.47411
66 Torsion 1 2 3 18 34.96219
67 Torsion 1 2 11 10 -167.02479
68 Torsion 1 2 11 12 14.84617
69 Torsion 2 3 4 19 -64.07488
70 Torsion 2 3 4 20 175.48747
71 Torsion 2 3 4 21 56.09117
72 Torsion 2 3 5 6 -167.83221
73 Torsion 2 3 5 9 26.62594
74 Torsion 2 11 10 9 2.27331
75 Torsion 2 11 10 13 -174.62038
76 Torsion 2 11 12 23 -171.80892
77 Torsion 3 2 1 17 -0.86090
78 Torsion 3 2 11 10 16.20877
79 Torsion 3 2 11 12 -161.92027
80 Torsion 3 5 6 7 14.58528
81 Torsion 3 5 6 8 -165.40720
82 Torsion 3 5 9 10 -11.54071
83 Torsion 3 5 9 16 -129.96750
84 Torsion 3 5 9 22 110.87581
85 Torsion 4 3 2 11 94.21988
86 Torsion 4 3 5 6 71.04017
87 Torsion 4 3 5 9 -94.50168
88 Torsion 5 3 2 11 -28.81880
89 Torsion 5 3 4 19 58.05552
90 Torsion 5 3 4 20 -62.38212
91 Torsion 5 3 4 21 178.22157
92 Torsion 5 9 10 11 -4.62977
93 Torsion 5 9 10 13 172.38800
94 Torsion 5 9 16 24 -82.97943
95 Torsion 6 5 3 18 -49.75327
96 Torsion 6 5 9 10 -177.22832
97 Torsion 6 5 9 16 64.34489
98 Torsion 6 5 9 22 -54.81180
99 Torsion 7 6 5 9 -178.77977
100 Torsion 8 6 5 9 1.22774
101 Torsion 9 5 3 18 144.70488
102 Torsion 9 10 11 12 -179.86699
103 Torsion 9 10 13 14 162.30386
104 Torsion 9 10 13 15 -20.16586
105 Torsion 10 9 16 24 155.55075
106 Torsion 10 11 12 23 10.23862
107 Torsion 11 2 1 17 -177.69359
108 Torsion 11 2 3 18 -148.33073
109 Torsion 11 10 9 16 114.15562
110 Torsion 11 10 9 22 -126.68191
111 Torsion 11 10 13 14 -20.47450
112 Torsion 11 10 13 15 157.05578
113 Torsion 12 11 10 13 3.23933
114 Torsion 13 10 9 16 -68.82662
115 Torsion 13 10 9 22 50.33586
116 Torsion 18 3 4 19 179.38646
117 Torsion 18 3 4 20 58.94882
118 Torsion 18 3 4 21 -60.44749
119 Torsion 22 9 16 24 36.07777
XYZ format geometry
-------------------
24
geometry
O -1.98414025 -0.25633350 2.48323317
C -1.21762025 -0.09141350 1.35396317
C -0.84325025 1.29308650 0.89536317
C -2.01220025 1.87592650 0.08944317
C 0.41911975 1.25339650 0.09667317
N 1.06623975 2.50299650 -0.19366683
O 0.71055975 3.49461650 0.44986317
O 1.93724975 2.49701650 -1.07134683
C 0.88544975 0.06386650 -0.67406683
C 0.10186975 -1.17288350 -0.34339683
C -0.85359025 -1.26962350 0.60170317
O -1.58560025 -2.38966350 0.92796317
N 0.39113975 -2.31957350 -1.18273683
O 0.04928975 -3.44047350 -0.77470683
O 0.92123975 -2.10464350 -2.27960683
O 2.25028975 -0.18541350 -0.32411683
H -2.22481025 0.57572650 2.92472317
H -0.69347025 1.90584650 1.79356317
H -2.19790025 1.30452650 -0.82805683
H -1.82299025 2.91458650 -0.20142683
H -2.93667025 1.86884650 0.67856317
H 0.81546975 0.27643650 -1.74876683
H -1.20741025 -3.17725350 0.48284317
H 2.79634975 0.41234650 -0.87496683
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 O | 2.59795 | 1.37477
3 C | 2 C | 2.84547 | 1.50576
4 C | 3 C | 2.90038 | 1.53481
5 C | 3 C | 2.82390 | 1.49434
6 N | 5 C | 2.71527 | 1.43686
7 O | 6 N | 2.33284 | 1.23448
8 O | 6 N | 2.33671 | 1.23653
9 C | 5 C | 2.81974 | 1.49214
10 C | 9 C | 2.83641 | 1.50096
11 C | 2 C | 2.72972 | 1.44450
11 C | 10 C | 2.54621 | 1.34740
12 O | 11 C | 2.60260 | 1.37723
13 N | 10 C | 2.74047 | 1.45020
14 O | 13 N | 2.34491 | 1.24087
15 O | 13 N | 2.33771 | 1.23706
16 O | 9 C | 2.70396 | 1.43087
17 H | 1 O | 1.83718 | 0.97219
18 H | 3 C | 2.07412 | 1.09758
19 H | 4 C | 2.07250 | 1.09672
20 H | 4 C | 2.06942 | 1.09509
21 H | 4 C | 2.07161 | 1.09625
22 H | 9 C | 2.07445 | 1.09775
23 H | 12 O | 1.85295 | 0.98054
24 H | 16 O | 1.85052 | 0.97925
------------------------------------------------------------------------------
number of included internuclear distances: 24
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 O | 17 H | 114.10
1 O | 2 C | 3 C | 119.94
1 O | 2 C | 11 C | 118.06
3 C | 2 C | 11 C | 121.92
2 C | 3 C | 4 C | 108.65
2 C | 3 C | 5 C | 110.39
2 C | 3 C | 18 H | 107.34
4 C | 3 C | 5 C | 111.89
4 C | 3 C | 18 H | 108.76
5 C | 3 C | 18 H | 109.69
3 C | 4 C | 19 H | 111.74
3 C | 4 C | 20 H | 111.60
3 C | 4 C | 21 H | 110.96
19 H | 4 C | 20 H | 107.53
19 H | 4 C | 21 H | 107.66
20 H | 4 C | 21 H | 107.13
3 C | 5 C | 6 N | 117.73
3 C | 5 C | 9 C | 124.14
6 N | 5 C | 9 C | 116.63
5 C | 6 N | 7 O | 117.61
5 C | 6 N | 8 O | 117.16
7 O | 6 N | 8 O | 125.23
5 C | 9 C | 10 C | 112.33
5 C | 9 C | 16 O | 108.10
5 C | 9 C | 22 H | 109.35
10 C | 9 C | 16 O | 107.49
10 C | 9 C | 22 H | 110.00
16 O | 9 C | 22 H | 109.51
9 C | 10 C | 11 C | 125.72
9 C | 10 C | 13 N | 114.83
11 C | 10 C | 13 N | 119.38
2 C | 11 C | 10 C | 119.04
2 C | 11 C | 12 O | 113.95
10 C | 11 C | 12 O | 126.97
11 C | 12 O | 23 H | 109.92
10 C | 13 N | 14 O | 117.97
10 C | 13 N | 15 O | 117.47
14 O | 13 N | 15 O | 124.51
9 C | 16 O | 24 H | 106.74
------------------------------------------------------------------------------
number of included internuclear angles: 39
==============================================================================
library name resolved from: .nwchemrc
library file name is: