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=79612
bylaska@archive.emsl.pnl.gov:chemdb2/83/35/nwchemarrows-2024-4-9-18-0-183439.out-668971-2024-4-9-11:37:1
argument 1 = /anfhome/eric.bylaska/Work/SNWC/arrows-183439/nwchemarrows-2024-4-9-18-0-183439.nw
NWChem w/ OpenMP: maximum threads = 1
============================== echo of input deck ==============================
permanent_dir /anfhome/eric.bylaska/Work/SNWC/arrows-183439
scratch_dir /anfhome/eric.bylaska/Work/SNWC/arrows-183439
######################### START NWCHEM INPUT DECK - NWJOB 183439 ########################
#
# NWChemJobId: 6615816ae4fcfa7bc6a5bf16
#
# NWChem Input Generation (tnt_submit5) - The current time is Tue Apr 9 10:56:39 2024
# - adding tag osmiles:FC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F:osmiles to input deck.
#
# - pubchem_synonyms = ['1H-Perfluoropentane', '375-61-1', '1H-Undecafluoropentane', '1,1,1,2,2,3,3,4,4,5,5-undecafluoropentane', 'SCHEMBL37369', 'DTXSID50895160', 'MFCD08458172', 'AKOS025310387', 'NS00110683', 'U0076', 'D92774', 'A823758']
#
# - queue_number = 183439
# - mformula = C5F11H1
# - name = FC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
# - smiles = FC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
# - csmiles = FC(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)F
# - InChI = InChI=1S/C5HF11/c6-1(7)2(8,9)3(10,11)4(12,13)5(14,15)16/h1H
# - InChIKey = WXFBZGUXZMEPIR-UHFFFAOYSA-N
# - pubchem_cid = 9816874
# - pubchem_smiles = C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F
# - pubchem_iupac = 1,1,1,2,2,3,3,4,4,5,5-undecafluoropentane
# - pubchem_synonym0 = 1H-Perfluoropentane
# - 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
#
#
#
#
# F F
#
#
#
#
# | |
# F | | F
# | |
# __ | | __
# \__ | | __/
# \__ | | _/
# \__ | | __/
# \/___________________/
# / \
# / \
# / |
# / \
# F | \
# / \
# __ / \
# \__ / \
# \_ / |
# \__ / \
# \\ \_____________ F
# _/ \ _/|
# _/ \ _/ |
# _/ | _/ |
# _/ \ _/ |
# __/ \ __/ |
# \ |
# F \ F |
# \ |
# | |
# \
# \
# ______________ F
# __/| H
# __/ |
# __/ |
# __/ |
# |
# F |
# |
# |
#
#
#
# F
#
#
#
#
#
title "swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1"
#machinejob:Shirky
#vtag= osmiles:FC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F:osmiles
echo
start dft-b3lyp-183439
memory 1900 mb
charge 0
geometry units angstroms print xyz noautosym
F 2.24035 3.07457 2.53049
C 1.94890 2.41668 1.38592
F 2.56274 3.09038 0.38445
C 2.42124 0.98355 1.45420
F 1.83842 0.35942 2.51556
F 1.94929 0.31955 0.35470
C 3.92992 0.82539 1.51705
F 4.21365 -0.51877 1.51052
F 4.47419 1.29259 0.34996
C 4.66084 1.45648 2.68064
F 5.99336 1.15162 2.55623
F 4.60943 2.81805 2.61350
C 4.15998 0.96878 4.02798
F 3.96248 -0.37725 4.04723
F 5.03137 1.25077 5.01790
F 2.98236 1.53877 4.36474
H 0.86830 2.47148 1.22305
end
basis "ao basis" cartesian print
C library "6-311++G(2d,2p)"
F library "6-311++G(2d,2p)"
H 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 1.280000 2.096000 1.280000 2.096000 1.280000 1.280000 2.096000 1.280000 1.280000 2.096000 1.280000 1.280000 2.096000 1.280000 1.280000 1.280000 1.172000
end
task dft energy ignore
### Generating HOMO and LUMO Gaussian cube files ###
dplot
TITLE HOMO_Orbital
vectors dft-b3lyp-183439.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
65
gaussian
output homo-restricted.cube
end
task dplot
dplot
TITLE LUMO_Orbital
vectors dft-b3lyp-183439.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
66
gaussian
output lumo-restricted.cube
end
task dplot
######################### END NWCHEM INPUT DECK - NWJOB 183439 ########################
================================================================================
Northwest Computational Chemistry Package (NWChem) 7.2.2
--------------------------------------------------------
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 = bsc120c-pg0-9
program = /opt/nwchem/bin/nwchem
date = Tue Apr 9 18:07:43 2024
compiled = Sun_Apr_07_02:56:48_2024
source = /nwchem
nwchem branch = 7.2.2
nwchem revision = v7.2.0-beta1-554-ga83175e5c3
ga revision = 5.8.0
use scalapack = T
input = /anfhome/eric.bylaska/Work/SNWC/arrows-183439/nwchemarrows-2024-4-9-18-0-183439.nw
prefix = dft-b3lyp-183439.
data base = /anfhome/eric.bylaska/Work/SNWC/arrows-183439/dft-b3lyp-183439.db
status = startup
nproc = 119
time left = -1s
Memory information
------------------
heap = 96847638 doubles = 738.9 Mbytes
stack = 96847639 doubles = 738.9 Mbytes
global = 55341511 doubles = 422.2 Mbytes (distinct from heap & stack)
total = 249036788 doubles = 1900.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = /anfhome/eric.bylaska/Work/SNWC/arrows-183439
0 scratch = /anfhome/eric.bylaska/Work/SNWC/arrows-183439
NWChem Input Module
-------------------
swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 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 F 9.0000 -1.31589877 1.77938492 0.19337223
2 C 6.0000 -1.60734877 1.12149492 -0.95119777
3 F 9.0000 -0.99350877 1.79519492 -1.95266777
4 C 6.0000 -1.13500877 -0.31163508 -0.88291777
5 F 9.0000 -1.71782877 -0.93576508 0.17844223
6 F 9.0000 -1.60695877 -0.97563508 -1.98241777
7 C 6.0000 0.37367123 -0.46979508 -0.82006777
8 F 9.0000 0.65740123 -1.81395508 -0.82659777
9 F 9.0000 0.91794123 -0.00259508 -1.98715777
10 C 6.0000 1.10459123 0.16129492 0.34352223
11 F 9.0000 2.43711123 -0.14356508 0.21911223
12 F 9.0000 1.05318123 1.52286492 0.27638223
13 C 6.0000 0.60373123 -0.32640508 1.69086223
14 F 9.0000 0.40623123 -1.67243508 1.71011223
15 F 9.0000 1.47512123 -0.04441508 2.68078223
16 F 9.0000 -0.57388877 0.24358492 2.02762223
17 H 1.0000 -2.68794877 1.17629492 -1.11406777
Atomic Mass
-----------
F 18.998400
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 1519.4937922263
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 1.35196
2 Stretch 2 3 1.35411
3 Stretch 2 4 1.51051
4 Stretch 2 17 1.09418
5 Stretch 4 5 1.36224
6 Stretch 4 6 1.36841
7 Stretch 4 7 1.51825
8 Stretch 7 8 1.37379
9 Stretch 7 9 1.36989
10 Stretch 7 10 1.51210
11 Stretch 10 11 1.37260
12 Stretch 10 12 1.36419
13 Stretch 10 13 1.51791
14 Stretch 13 14 1.36058
15 Stretch 13 15 1.34862
16 Stretch 13 16 1.35096
17 Bend 1 2 3 106.63648
18 Bend 1 2 4 110.85542
19 Bend 1 2 17 108.33343
20 Bend 2 4 5 109.64108
21 Bend 2 4 6 108.43395
22 Bend 2 4 7 114.29532
23 Bend 3 2 4 111.32851
24 Bend 3 2 17 108.22118
25 Bend 4 2 17 111.28879
26 Bend 4 7 8 107.87595
27 Bend 4 7 9 108.90552
28 Bend 4 7 10 117.95063
29 Bend 5 4 6 104.84149
30 Bend 5 4 7 110.19164
31 Bend 6 4 7 108.99163
32 Bend 7 10 11 107.86770
33 Bend 7 10 12 111.12890
34 Bend 7 10 13 112.92034
35 Bend 8 7 9 104.33471
36 Bend 8 7 10 108.19072
37 Bend 9 7 10 108.73583
38 Bend 10 13 14 112.22958
39 Bend 10 13 15 111.78698
40 Bend 10 13 16 111.92141
41 Bend 11 10 12 104.70256
42 Bend 11 10 13 109.23387
43 Bend 12 10 13 110.60545
44 Bend 14 13 15 106.87388
45 Bend 14 13 16 106.69898
46 Bend 15 13 16 106.97990
47 Torsion 1 2 4 5 58.17614
48 Torsion 1 2 4 6 172.10719
49 Torsion 1 2 4 7 -66.10147
50 Torsion 2 4 7 8 -177.17516
51 Torsion 2 4 7 9 -64.50412
52 Torsion 2 4 7 10 59.97314
53 Torsion 3 2 4 5 176.70821
54 Torsion 3 2 4 6 -69.36075
55 Torsion 3 2 4 7 52.43060
56 Torsion 4 7 10 11 178.04767
57 Torsion 4 7 10 12 -67.71853
58 Torsion 4 7 10 13 57.24404
59 Torsion 5 4 2 17 -62.46767
60 Torsion 5 4 7 8 58.84152
61 Torsion 5 4 7 9 171.51256
62 Torsion 5 4 7 10 -64.01018
63 Torsion 6 4 2 17 51.46337
64 Torsion 6 4 7 8 -55.69042
65 Torsion 6 4 7 9 56.98062
66 Torsion 6 4 7 10 -178.54212
67 Torsion 7 4 2 17 173.25472
68 Torsion 7 10 13 14 43.39599
69 Torsion 7 10 13 15 163.46561
70 Torsion 7 10 13 16 -76.54315
71 Torsion 8 7 10 11 55.35515
72 Torsion 8 7 10 12 169.58895
73 Torsion 8 7 10 13 -65.44848
74 Torsion 9 7 10 11 -57.39098
75 Torsion 9 7 10 12 56.84282
76 Torsion 9 7 10 13 -178.19461
77 Torsion 11 10 13 14 -76.62661
78 Torsion 11 10 13 15 43.44301
79 Torsion 11 10 13 16 163.43425
80 Torsion 12 10 13 14 168.64243
81 Torsion 12 10 13 15 -71.28795
82 Torsion 12 10 13 16 48.70329
XYZ format geometry
-------------------
17
geometry
F -1.31589877 1.77938492 0.19337223
C -1.60734877 1.12149492 -0.95119777
F -0.99350877 1.79519492 -1.95266777
C -1.13500877 -0.31163508 -0.88291777
F -1.71782877 -0.93576508 0.17844223
F -1.60695877 -0.97563508 -1.98241777
C 0.37367123 -0.46979508 -0.82006777
F 0.65740123 -1.81395508 -0.82659777
F 0.91794123 -0.00259508 -1.98715777
C 1.10459123 0.16129492 0.34352223
F 2.43711123 -0.14356508 0.21911223
F 1.05318123 1.52286492 0.27638223
C 0.60373123 -0.32640508 1.69086223
F 0.40623123 -1.67243508 1.71011223
F 1.47512123 -0.04441508 2.68078223
F -0.57388877 0.24358492 2.02762223
H -2.68794877 1.17629492 -1.11406777
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 F | 2.55484 | 1.35196
3 F | 2 C | 2.55890 | 1.35411
4 C | 2 C | 2.85444 | 1.51051
5 F | 4 C | 2.57426 | 1.36224
6 F | 4 C | 2.58591 | 1.36841
7 C | 4 C | 2.86907 | 1.51825
8 F | 7 C | 2.59610 | 1.37379
9 F | 7 C | 2.58872 | 1.36989
10 C | 7 C | 2.85746 | 1.51210
11 F | 10 C | 2.59384 | 1.37260
12 F | 10 C | 2.57795 | 1.36419
13 C | 10 C | 2.86843 | 1.51791
14 F | 13 C | 2.57112 | 1.36058
15 F | 13 C | 2.54853 | 1.34862
16 F | 13 C | 2.55294 | 1.35096
17 H | 2 C | 2.06770 | 1.09418
------------------------------------------------------------------------------
number of included internuclear distances: 16
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
1 F | 2 C | 3 F | 106.64
1 F | 2 C | 4 C | 110.86
1 F | 2 C | 17 H | 108.33
3 F | 2 C | 4 C | 111.33
3 F | 2 C | 17 H | 108.22
4 C | 2 C | 17 H | 111.29
2 C | 4 C | 5 F | 109.64
2 C | 4 C | 6 F | 108.43
2 C | 4 C | 7 C | 114.30
5 F | 4 C | 6 F | 104.84
5 F | 4 C | 7 C | 110.19
6 F | 4 C | 7 C | 108.99
4 C | 7 C | 8 F | 107.88
4 C | 7 C | 9 F | 108.91
4 C | 7 C | 10 C | 117.95
8 F | 7 C | 9 F | 104.33
8 F | 7 C | 10 C | 108.19
9 F | 7 C | 10 C | 108.74
7 C | 10 C | 11 F | 107.87
7 C | 10 C | 12 F | 111.13
7 C | 10 C | 13 C | 112.92
11 F | 10 C | 12 F | 104.70
11 F | 10 C | 13 C | 109.23
12 F | 10 C | 13 C | 110.61
10 C | 13 C | 14 F | 112.23
10 C | 13 C | 15 F | 111.79
10 C | 13 C | 16 F | 111.92
14 F | 13 C | 15 F | 106.87
14 F | 13 C | 16 F | 106.70
15 F | 13 C | 16 F | 106.98
------------------------------------------------------------------------------
number of included internuclear angles: 30
==============================================================================
library name resolved from: environment
library file name is: