Results from an EMSL Arrows Calculation
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##################### start nwoutput #######################
nwout file for Id=30399
archive.emsl.pnl.gov:chemdb2/88/15/dft-pbe0-C1H3O1-53854.out-2016-6-15-9:57:54
argument 1 = /home/bylaska/SNWC/tntjob_53854/dft-C1H3O1-54543-2016-6-15-15:20:4.nw
============================== echo of input deck ==============================
permanent_dir /home/bylaska/SNWC/tntjob_53854
title "swnc: ovcb theory=dft xc=pbe0 formula=C1H3O1 charge=-1 mult=1 machinejob:we13550 "
#vtag= osmiles:C[O-]:osmiles
echo
start dft-pbe0-C1H3O1-53854
memory 1900 mb
charge -1
geometry units angstroms print xyz noautosym
C 1.08182 -0.04314 -0.08622
O 2.40640 -0.04314 -0.08622
H 0.57637 -0.43169 -0.98664
H 0.57637 0.93091 0.02749
H 0.57637 -0.62865 0.70047
end
basis "ao basis" cartesian print
* library "6-311++G(2d,2p)"
end
dft
direct
noio
grid nodisk
mult 1
xc pbe0
iterations 5001
end
driver; 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 1.172000 1.172000 1.172000
end
task dft energy ignore
### Generating HOMO and LUMO Gaussian cube files ###
dplot
TITLE HOMO_Orbital
vectors dft-pbe0-C1H3O1-53854.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
9
gaussian
output homo-restricted.cube
end
task dplot
dplot
TITLE LUMO_Orbital
vectors dft-pbe0-C1H3O1-53854.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
10
gaussian
output lumo-restricted.cube
end
task dplot
================================================================================
Northwest Computational Chemistry Package (NWChem) 6.6
------------------------------------------------------
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 = we13550
program = /home/bylaska/bin/nwchem
date = Wed Jun 15 09:21:33 2016
compiled = Mon_Oct_26_11:58:17_2015
source = /home/bylaska/nwchem-releases/nwchem
nwchem branch = Development
nwchem revision = 27549
ga revision = 10587
input = /home/bylaska/SNWC/tntjob_53854/dft-C1H3O1-54543-2016-6-15-15:20:4.nw
prefix = dft-pbe0-C1H3O1-53854.
data base = /home/bylaska/SNWC/tntjob_53854/dft-pbe0-C1H3O1-53854.db
status = startup
nproc = 1
time left = -1s
Memory information
------------------
heap = 62259196 doubles = 475.0 Mbytes
stack = 62259201 doubles = 475.0 Mbytes
global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack)
total = 249036797 doubles = 1900.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = /home/bylaska/SNWC/tntjob_53854
0 scratch = .
NWChem Input Module
-------------------
swnc: ovcb theory=dft xc=pbe0 formula=C1H3O1 charge=-1 mult=1 machinejob:we13550
--------------------------------------------------------------------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
Looking for out-of-plane bends
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 -0.53413471 0.00000059 0.00000118
2 O 8.0000 0.79044529 0.00000059 0.00000118
3 H 1.0000 -1.03958471 -0.38854941 -0.90041882
4 H 1.0000 -1.03958471 0.97405059 0.11371118
5 H 1.0000 -1.03958471 -0.58550941 0.78669118
Atomic Mass
-----------
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 34.8615354871
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 1.32458
2 Stretch 1 3 1.10327
3 Stretch 1 4 1.10326
4 Stretch 1 5 1.10326
5 Bend 2 1 3 117.26700
6 Bend 2 1 4 117.26729
7 Bend 2 1 5 117.26729
8 Bend 3 1 4 100.67038
9 Bend 3 1 5 100.67027
10 Bend 4 1 5 100.67085
XYZ format geometry
-------------------
5
geometry
C -0.53413471 0.00000059 0.00000118
O 0.79044529 0.00000059 0.00000118
H -1.03958471 -0.38854941 -0.90041882
H -1.03958471 0.97405059 0.11371118
H -1.03958471 -0.58550941 0.78669118
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 O | 1 C | 2.50309 | 1.32458
3 H | 1 C | 2.08488 | 1.10327
4 H | 1 C | 2.08486 | 1.10326
5 H | 1 C | 2.08486 | 1.10326
------------------------------------------------------------------------------
number of included internuclear distances: 4
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 O | 1 C | 3 H | 117.27
2 O | 1 C | 4 H | 117.27
2 O | 1 C | 5 H | 117.27
3 H | 1 C | 4 H | 100.67
3 H | 1 C | 5 H | 100.67
4 H | 1 C | 5 H | 100.67
------------------------------------------------------------------------------
number of included internuclear angles: 6
==============================================================================
Summary of "ao basis" -> "" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
* 6-311++G(2d,2p) on all atoms
Deleted DRIVER restart files
NWChem Geometry Optimization
----------------------------
swnc: ovcb theory=dft xc=pbe0 formula=C1H3O1 charge=-1 mult=1 machinejob:we13550
maximum gradient threshold (gmax) = 0.000450
rms gradient threshold (grms) = 0.000300
maximum cartesian step threshold (xmax) = 0.001800
rms cartesian step threshold (xrms) = 0.001200
fixed trust radius (trust) = 0.300000
maximum step size to saddle (sadstp) = 0.100000
energy precision (eprec) = 5.0D-06
maximum number of steps (nptopt) = 50
initial hessian option (inhess) = 0
line search option (linopt) = 1
hessian update option (modupd) = 1
saddle point option (modsad) = 0
initial eigen-mode to follow (moddir) = 0
initial variable to follow (vardir) = 0
follow first negative mode (firstneg) = T
apply conjugacy (opcg) = F
source of zmatrix = autoz
-------------------
Energy Minimization
-------------------
Names of Z-matrix variables
1 2 3 4 5
6 7 8 9 10
Variables with the same non-blank name are constrained to be equal
Using diagonal initial Hessian
Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10
--------
Step 0
--------
Geometry "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 -0.53413471 0.00000059 0.00000118
2 O 8.0000 0.79044529 0.00000059 0.00000118
3 H 1.0000 -1.03958471 -0.38854941 -0.90041882
4 H 1.0000 -1.03958471 0.97405059 0.11371118
5 H 1.0000 -1.03958471 -0.58550941 0.78669118
Atomic Mass
-----------
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 34.8615354871
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1H3O1 charge=-1 mult=1 machinejob:we13550
Basis "ao basis" -> "ao basis" (cartesian)
-----
C (Carbon)
----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 4.56324000E+03 0.001967
1 S 6.82024000E+02 0.015231
1 S 1.54973000E+02 0.076127
1 S 4.44553000E+01 0.260801
1 S 1.30290000E+01 0.616462
1 S 1.82773000E+00 0.221006
2 S 2.09642000E+01 0.114660
2 S 4.80331000E+00 0.919999
2 S 1.45933000E+00 -0.003031
3 P 2.09642000E+01 0.040249
3 P 4.80331000E+00 0.237594
3 P 1.45933000E+00 0.815854
4 S 4.83456000E-01 1.000000
5 P 4.83456000E-01 1.000000
6 S 1.45585000E-01 1.000000
7 P 1.45585000E-01 1.000000
8 S 4.38000000E-02 1.000000
9 P 4.38000000E-02 1.000000
10 D 1.25200000E+00 1.000000
11 D 3.13000000E-01 1.000000
O (Oxygen)
----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 8.58850000E+03 0.001895
1 S 1.29723000E+03 0.014386
1 S 2.99296000E+02 0.070732
1 S 8.73771000E+01 0.240001
1 S 2.56789000E+01 0.594797
1 S 3.74004000E+00 0.280802
2 S 4.21175000E+01 0.113889
2 S 9.62837000E+00 0.920811
2 S 2.85332000E+00 -0.003274
3 P 4.21175000E+01 0.036511
3 P 9.62837000E+00 0.237153
3 P 2.85332000E+00 0.819702
4 S 9.05661000E-01 1.000000
5 P 9.05661000E-01 1.000000
6 S 2.55611000E-01 1.000000
7 P 2.55611000E-01 1.000000
8 S 8.45000000E-02 1.000000
9 P 8.45000000E-02 1.000000
10 D 2.58400000E+00 1.000000
11 D 6.46000000E-01 1.000000
H (Hydrogen)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 3.38650000E+01 0.025494
1 S 5.09479000E+00 0.190373
1 S 1.15879000E+00 0.852161
2 S 3.25840000E-01 1.000000
3 S 1.02741000E-01 1.000000
4 S 3.60000000E-02 1.000000
5 P 1.50000000E+00 1.000000
6 P 3.75000000E-01 1.000000
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 18
Alpha electrons : 9
Beta electrons : 9
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 88
number of shells: 40
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 10.0 434
O 0.60 49 10.0 434
H 0.35 45 11.0 434
Grid pruning is: on
Number of quadrature shells: 233
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -113.94635808
Renormalizing density from 17.00 to 18
Non-variational initial energy
------------------------------
Total energy = -118.794166
1-e energy = -236.793035
2-e energy = 83.137334
HOMO = 0.104102
LUMO = 0.174788
Time after variat. SCF: 0.6
Time prior to 1st pass: 0.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62256332
Stack Space remaining (MW): 62.26 62258572
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -114.8530402899 -1.50D+02 2.15D-02 1.89D+00 3.9
d= 0,ls=0.0,diis 2 -114.7925603733 6.05D-02 2.06D-02 2.02D+00 7.1
d= 0,ls=0.0,diis 3 -114.9948385898 -2.02D-01 1.00D-02 1.19D-01 10.4
d= 0,ls=0.0,diis 4 -115.0035640878 -8.73D-03 1.55D-03 4.36D-02 13.6
d= 0,ls=0.0,diis 5 -115.0075053770 -3.94D-03 3.33D-04 3.19D-04 17.0
Resetting Diis
d= 0,ls=0.0,diis 6 -115.0075519461 -4.66D-05 8.87D-05 1.36D-06 20.3
d= 0,ls=0.0,diis 7 -115.0075521858 -2.40D-07 2.57D-05 3.59D-08 23.6
d= 0,ls=0.0,diis 8 -115.0075521870 -1.22D-09 3.33D-06 9.15D-08 27.0
Total DFT energy = -115.007552187044
One electron energy = -230.553220727417
Coulomb energy = 95.901687544214
Exchange-Corr. energy = -15.217554490983
Nuclear repulsion energy = 34.861535487143
Numeric. integr. density = 18.000000565606
Total iterative time = 26.4s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.886395D+01
MO Center= 7.9D-01, 5.9D-07, 1.2D-06, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.552758 2 O s 31 0.464799 2 O s
Vector 2 Occ=2.000000D+00 E=-1.001369D+01
MO Center= -5.3D-01, 5.9D-07, 1.2D-06, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565172 1 C s 2 0.455332 1 C s
Vector 3 Occ=2.000000D+00 E=-7.088125D-01
MO Center= 3.8D-01, 6.6D-07, 1.4D-06, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.478260 2 O s 39 0.301198 2 O s
6 0.215341 1 C s 31 -0.161876 2 O s
Vector 4 Occ=2.000000D+00 E=-4.222096D-01
MO Center= -6.8D-01, 1.4D-06, 4.3D-06, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.377724 1 C s 35 -0.244487 2 O s
39 -0.198948 2 O s
Vector 5 Occ=2.000000D+00 E=-1.924160D-01
MO Center= -5.5D-01, 8.4D-02, 1.6D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.263396 1 C py 70 0.198765 4 H s
80 -0.190121 5 H s 4 0.180425 1 C py
Vector 6 Occ=2.000000D+00 E=-1.924135D-01
MO Center= -5.5D-01, -8.4D-02, -1.6D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.263396 1 C pz 60 -0.224524 3 H s
5 0.180424 1 C pz
Vector 7 Occ=2.000000D+00 E=-1.365793D-01
MO Center= 6.0D-01, 1.6D-07, -2.4D-07, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.331875 2 O px 39 0.299130 2 O s
7 -0.242745 1 C px 40 0.230690 2 O px
32 0.226581 2 O px 35 0.190712 2 O s
3 -0.157182 1 C px 11 -0.151884 1 C px
Vector 8 Occ=2.000000D+00 E= 3.001091D-02
MO Center= 3.9D-01, 5.6D-02, 6.4D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.374385 2 O py 41 0.350391 2 O py
72 -0.304916 4 H s 33 0.253691 2 O py
82 0.254118 5 H s 71 -0.246433 4 H s
81 0.205376 5 H s 45 0.185804 2 O py
Vector 9 Occ=2.000000D+00 E= 3.001128D-02
MO Center= 3.9D-01, -5.6D-02, -6.4D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.374384 2 O pz 42 0.350391 2 O pz
62 0.322764 3 H s 61 0.260854 3 H s
34 0.253691 2 O pz 82 -0.205374 5 H s
46 0.185804 2 O pz 81 -0.165982 5 H s
Vector 10 Occ=0.000000D+00 E= 1.338111D-01
MO Center= -2.2D+00, -1.8D-06, -3.6D-06, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.037714 1 C s 62 -2.393996 3 H s
72 -2.394012 4 H s 82 -2.394020 5 H s
43 -1.354840 2 O s 15 -0.710687 1 C px
61 -0.524850 3 H s 71 -0.524853 4 H s
81 -0.524855 5 H s 44 0.355518 2 O px
Vector 11 Occ=0.000000D+00 E= 1.683680D-01
MO Center= -1.7D+00, 8.7D-01, 8.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.013205 4 H s 82 -3.978733 5 H s
16 -1.747351 1 C py 62 -1.034469 3 H s
71 -0.593636 4 H s 81 0.471135 5 H s
17 0.373705 1 C pz 12 0.325600 1 C py
Vector 12 Occ=0.000000D+00 E= 1.683683D-01
MO Center= -1.7D+00, -8.7D-01, -8.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 5.191435 3 H s 82 -3.491624 5 H s
17 1.747325 1 C pz 72 -1.699839 4 H s
61 -0.614752 3 H s 81 0.413465 5 H s
16 0.373685 1 C py 13 -0.325598 1 C pz
71 0.201292 4 H s
Vector 13 Occ=0.000000D+00 E= 2.088649D-01
MO Center= 1.4D-02, 4.6D-06, -8.7D-07, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.530331 2 O s 15 -2.119400 1 C px
10 -1.052108 1 C s 39 -0.672940 2 O s
62 -0.552381 3 H s 72 -0.552338 4 H s
82 -0.552423 5 H s 14 0.498600 1 C s
44 -0.404029 2 O px 61 -0.317767 3 H s
Vector 14 Occ=0.000000D+00 E= 2.633638D-01
MO Center= -5.7D-01, 8.1D-01, 7.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 -4.850598 5 H s 62 4.776347 3 H s
17 4.434499 1 C pz 81 -0.867464 5 H s
61 0.854229 3 H s 46 -0.785451 2 O pz
16 -0.577924 1 C py 13 -0.193005 1 C pz
80 0.157204 5 H s 60 -0.154800 3 H s
Vector 15 Occ=0.000000D+00 E= 2.633644D-01
MO Center= -5.7D-01, -8.1D-01, -7.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.558287 4 H s 16 -4.434545 1 C py
62 -2.843305 3 H s 82 -2.714665 5 H s
71 0.994074 4 H s 45 0.785458 2 O py
17 -0.577877 1 C pz 61 -0.508473 3 H s
81 -0.485472 5 H s 12 0.193000 1 C py
Vector 16 Occ=0.000000D+00 E= 2.734781D-01
MO Center= -1.7D+00, -6.2D-05, 2.5D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.788052 1 C s 43 -3.580037 2 O s
62 -3.527428 3 H s 72 -3.527333 4 H s
82 -3.527633 5 H s 15 -1.739556 1 C px
61 -1.395365 3 H s 71 -1.395352 4 H s
81 -1.395402 5 H s 44 1.050115 2 O px
Vector 17 Occ=0.000000D+00 E= 3.644148D-01
MO Center= 9.9D-01, -1.8D-06, -4.5D-06, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.195161 1 C s 14 6.896097 1 C s
43 -2.971133 2 O s 44 2.630034 2 O px
6 -2.154853 1 C s 61 -2.018763 3 H s
71 -2.018734 4 H s 81 -2.018735 5 H s
15 -1.309098 1 C px 24 -1.308307 1 C dxx
Vector 18 Occ=0.000000D+00 E= 3.815443D-01
MO Center= -1.0D+00, -2.5D-01, -5.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 3.108191 3 H s 62 -2.287588 3 H s
13 1.874063 1 C pz 81 -1.584815 5 H s
71 -1.523449 4 H s 82 1.166384 5 H s
72 1.121209 4 H s 12 0.783479 1 C py
46 -0.515256 2 O pz 60 0.469575 3 H s
Vector 19 Occ=0.000000D+00 E= 3.815454D-01
MO Center= -1.0D+00, 2.5D-01, 5.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.709575 4 H s 81 -2.674118 5 H s
72 -1.994129 4 H s 82 1.968063 5 H s
12 -1.874091 1 C py 13 0.783492 1 C pz
45 0.515254 2 O py 70 0.409352 4 H s
80 -0.403998 5 H s 25 0.331486 1 C dxy
Vector 20 Occ=0.000000D+00 E= 4.401577D-01
MO Center= -5.0D-01, -5.4D-05, -7.6D-06, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.703726 1 C s 61 -4.026225 3 H s
71 -4.026230 4 H s 81 -4.026293 5 H s
10 3.603935 1 C s 15 -2.120222 1 C px
62 -2.052165 3 H s 72 -2.052479 4 H s
82 -2.052205 5 H s 11 -1.794861 1 C px
Vector 21 Occ=0.000000D+00 E= 4.427113D-01
MO Center= 7.8D-01, -2.4D-03, 1.3D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.238554 3 H s 72 -1.717444 4 H s
46 -1.613057 2 O pz 17 1.533268 1 C pz
45 -1.377424 2 O py 16 1.309298 1 C py
82 -0.520726 5 H s 42 0.504044 2 O pz
60 0.461242 3 H s 41 0.430411 2 O py
Vector 22 Occ=0.000000D+00 E= 4.427118D-01
MO Center= 7.8D-01, 2.5D-03, -1.3D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 2.284137 5 H s 45 -1.613071 2 O py
72 -1.592991 4 H s 16 1.533302 1 C py
46 1.377425 2 O pz 17 -1.309302 1 C pz
62 -0.690805 3 H s 41 0.504042 2 O py
80 0.470638 5 H s 42 -0.430411 2 O pz
Vector 23 Occ=0.000000D+00 E= 4.654104D-01
MO Center= 1.2D-01, -9.0D-06, -7.2D-06, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.196812 1 C s 43 -5.285642 2 O s
10 3.877757 1 C s 39 3.382790 2 O s
61 -1.478322 3 H s 71 -1.478359 4 H s
81 -1.478362 5 H s 11 -1.328574 1 C px
6 -1.047012 1 C s 62 -0.925396 3 H s
Vector 24 Occ=0.000000D+00 E= 5.786879D-01
MO Center= -5.0D-02, -4.3D-06, -3.5D-06, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.114191 1 C s 43 -9.344253 2 O s
10 8.353611 1 C s 11 3.797503 1 C px
44 2.808009 2 O px 62 -1.895370 3 H s
72 -1.895381 4 H s 82 -1.895396 5 H s
6 -1.376808 1 C s 40 1.343745 2 O px
center of mass
--------------
x = 0.18827126 y = 0.00000050 z = 0.00000100
moments of inertia (a.u.)
------------------
10.383619172454 -0.000041000386 -0.000082000773
-0.000041000386 63.675032081412 -0.000009194002
-0.000082000773 -0.000009194002 63.675029088872
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -9.000000 -9.000000 17.000000
1 1 0 0 -0.879462 -0.439731 -0.439731 0.000000
1 0 1 0 0.000006 0.000003 0.000003 0.000000
1 0 0 1 0.000014 0.000007 0.000007 0.000000
2 2 0 0 -16.343302 -25.942050 -25.942050 35.540798
2 1 1 0 -0.000028 -0.000033 -0.000033 0.000037
2 1 0 1 -0.000057 -0.000066 -0.000066 0.000074
2 0 2 0 -13.118425 -9.134961 -9.134961 5.151498
2 0 1 1 -0.000022 -0.000016 -0.000016 0.000009
2 0 0 2 -13.118473 -9.134987 -9.134987 5.151501
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 18
Alpha electrons : 9
Beta electrons : 9
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 88
number of shells: 40
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 10.0 434
O 0.60 49 10.0 434
H 0.35 45 11.0 434
Grid pruning is: on
Number of quadrature shells: 233
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=pbe0 formula=C1H3O1 charge=-1 mult=1 machinejob:we13550
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.009368 0.000001 0.000002 -0.007733 0.000003 0.000006
2 O 1.493725 0.000001 0.000002 -0.005757 0.000000 -0.000000
3 H -1.964530 -0.734252 -1.701545 0.004496 0.007760 0.017982
4 H -1.964530 1.840689 0.214883 0.004497 -0.019458 -0.002273
5 H -1.964530 -1.106452 1.486631 0.004498 0.011695 -0.015715
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 8.52 |
----------------------------------------
| WALL | 0.01 | 8.60 |
----------------------------------------
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -115.00755219 0.0D+00 0.01947 0.01098 0.00000 0.00000 38.6
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.32458 -0.00576
2 Stretch 1 3 1.10327 -0.01947
3 Stretch 1 4 1.10326 -0.01947
4 Stretch 1 5 1.10326 -0.01947
5 Bend 2 1 3 117.26700 0.00216
6 Bend 2 1 4 117.26729 0.00216
7 Bend 2 1 5 117.26729 0.00216
8 Bend 3 1 4 100.67038 -0.00268
9 Bend 3 1 5 100.67027 -0.00268
10 Bend 4 1 5 100.67085 -0.00268
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1H3O1 charge=-1 mult=1 machinejob:we13550
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 18
Alpha electrons : 9
Beta electrons : 9
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 88
number of shells: 40
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 10.0 434
O 0.60 49 10.0 434
H 0.35 45 11.0 434
Grid pruning is: on
Number of quadrature shells: 233
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=C1H3O1 charge=-1 mult=1 machinejob:we13550
Time after variat. SCF: 38.4
Time prior to 1st pass: 38.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62256332
Stack Space remaining (MW): 62.26 62258572
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -115.0092941104 -1.49D+02 7.10D-04 3.90D-03 41.7
d= 0,ls=0.0,diis 2 -115.0096396476 -3.46D-04 6.34D-04 6.16D-04 45.0
d= 0,ls=0.0,diis 3 -115.0096699052 -3.03D-05 1.69D-04 3.90D-04 48.3
d= 0,ls=0.0,diis 4 -115.0097181338 -4.82D-05 6.06D-05 2.23D-06 51.7
d= 0,ls=0.0,diis 5 -115.0097182323 -9.85D-08 1.44D-05 1.71D-06 55.0
d= 0,ls=0.0,diis 6 -115.0097183895 -1.57D-07 1.13D-05 1.50D-08 58.4
d= 0,ls=0.0,diis 7 -115.0097183926 -3.07D-09 2.81D-06 1.12D-10 61.7
Total DFT energy = -115.009718392558
One electron energy = -229.725225693796
Coulomb energy = 95.451385454045
Exchange-Corr. energy = -15.180222668363
Nuclear repulsion energy = 34.444344515555
Numeric. integr. density = 17.999999307920
Total iterative time = 23.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.886752D+01
MO Center= 7.9D-01, 1.5D-06, 1.7D-06, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.552759 2 O s 31 0.464805 2 O s
Vector 2 Occ=2.000000D+00 E=-1.002593D+01
MO Center= -5.4D-01, -1.5D-06, -3.5D-06, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565222 1 C s 2 0.455452 1 C s
Vector 3 Occ=2.000000D+00 E=-7.085230D-01
MO Center= 3.9D-01, 7.5D-07, 5.2D-07, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.480698 2 O s 39 0.303087 2 O s
6 0.217268 1 C s 31 -0.162597 2 O s
Vector 4 Occ=2.000000D+00 E=-4.126131D-01
MO Center= -6.6D-01, -1.6D-06, -7.2D-07, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.383470 1 C s 35 -0.245622 2 O s
39 -0.200468 2 O s
Vector 5 Occ=2.000000D+00 E=-1.909937D-01
MO Center= -5.5D-01, 1.8D-01, -6.6D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.263479 1 C py 70 0.219519 4 H s
4 0.178993 1 C py 60 -0.155539 3 H s
Vector 6 Occ=2.000000D+00 E=-1.909933D-01
MO Center= -5.5D-01, -1.8D-01, 6.6D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.263479 1 C pz 80 0.216540 5 H s
5 0.178993 1 C pz 60 -0.163678 3 H s
Vector 7 Occ=2.000000D+00 E=-1.370042D-01
MO Center= 5.7D-01, 1.7D-06, 4.9D-07, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.331178 2 O px 39 0.292808 2 O s
7 -0.244262 1 C px 40 0.231617 2 O px
32 0.225863 2 O px 35 0.186023 2 O s
3 -0.158774 1 C px 11 -0.151444 1 C px
Vector 8 Occ=2.000000D+00 E= 2.766836D-02
MO Center= 3.8D-01, 6.1D-03, -9.1D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.308605 2 O pz 62 0.300092 3 H s
42 0.289128 2 O pz 61 0.253112 3 H s
37 0.231799 2 O py 41 0.217169 2 O py
72 -0.212745 4 H s 34 0.209115 2 O pz
71 -0.179451 4 H s 33 0.157070 2 O py
Vector 9 Occ=2.000000D+00 E= 2.766861D-02
MO Center= 3.8D-01, -6.1D-03, 9.1D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.308606 2 O py 82 0.296100 5 H s
41 0.289127 2 O py 81 0.249750 5 H s
38 -0.231799 2 O pz 72 -0.223642 4 H s
42 -0.217169 2 O pz 33 0.209115 2 O py
71 -0.188641 4 H s 34 -0.157070 2 O pz
Vector 10 Occ=0.000000D+00 E= 1.341052D-01
MO Center= -2.1D+00, -1.1D-05, -1.7D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.601683 1 C s 62 -2.293096 3 H s
72 -2.293056 4 H s 82 -2.293068 5 H s
43 -1.298772 2 O s 15 -0.610646 1 C px
61 -0.451105 3 H s 71 -0.451112 4 H s
81 -0.451111 5 H s 44 0.323490 2 O px
Vector 11 Occ=0.000000D+00 E= 1.681183D-01
MO Center= -1.7D+00, 2.4D-01, -1.2D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 4.814552 3 H s 72 -3.700305 4 H s
17 1.320001 1 C pz 16 1.130194 1 C py
82 -1.114254 5 H s 61 -0.587725 3 H s
71 0.451730 4 H s 13 -0.244882 1 C pz
12 -0.209670 1 C py
Vector 12 Occ=0.000000D+00 E= 1.681185D-01
MO Center= -1.7D+00, -2.4D-01, 1.2D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 4.916072 5 H s 72 -3.422998 4 H s
62 -1.493068 3 H s 16 1.319988 1 C py
17 -1.130196 1 C pz 81 -0.600133 5 H s
71 0.417869 4 H s 12 -0.244882 1 C py
13 0.209673 1 C pz 61 0.182271 3 H s
Vector 13 Occ=0.000000D+00 E= 2.084386D-01
MO Center= -7.2D-03, 3.2D-05, 1.3D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.561034 2 O s 15 -2.060713 1 C px
10 -1.173613 1 C s 39 -0.684328 2 O s
62 -0.475892 3 H s 72 -0.475758 4 H s
82 -0.475893 5 H s 44 -0.422984 2 O px
6 0.331677 1 C s 61 -0.255013 3 H s
Vector 14 Occ=0.000000D+00 E= 2.620667D-01
MO Center= -5.8D-01, 4.9D-01, -6.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 5.226459 5 H s 17 -3.505203 1 C pz
16 2.655313 1 C py 72 -2.651967 4 H s
62 -2.575105 3 H s 81 0.989171 5 H s
46 0.625041 2 O pz 71 -0.501993 4 H s
61 -0.487444 3 H s 45 -0.473490 2 O py
Vector 15 Occ=0.000000D+00 E= 2.620675D-01
MO Center= -5.8D-01, -4.9D-01, 6.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 4.548690 3 H s 72 -4.504164 4 H s
16 3.505216 1 C py 17 2.655326 1 C pz
61 0.860996 3 H s 71 -0.852454 4 H s
45 -0.625043 2 O py 46 -0.473490 2 O pz
Vector 16 Occ=0.000000D+00 E= 2.741422D-01
MO Center= -1.7D+00, -4.1D-05, 1.3D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.999343 1 C s 43 -3.449806 2 O s
62 -3.359970 3 H s 72 -3.360200 4 H s
82 -3.360580 5 H s 15 -1.554101 1 C px
61 -1.210673 3 H s 71 -1.210732 4 H s
81 -1.210786 5 H s 44 0.978322 2 O px
Vector 17 Occ=0.000000D+00 E= 3.586271D-01
MO Center= 7.6D-01, 1.0D-05, -2.9D-06, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.890133 1 C s 14 7.259115 1 C s
43 -2.996589 2 O s 44 2.474204 2 O px
61 -2.140785 3 H s 71 -2.140763 4 H s
81 -2.140719 5 H s 6 -2.002959 1 C s
15 -1.256987 1 C px 24 -1.219304 1 C dxx
Vector 18 Occ=0.000000D+00 E= 3.756244D-01
MO Center= -9.9D-01, 1.5D-01, -6.0D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 2.761969 3 H s 62 -2.181793 3 H s
71 -2.182691 4 H s 72 1.724199 4 H s
13 1.457913 1 C pz 12 1.306770 1 C py
81 -0.579281 5 H s 82 0.457596 5 H s
60 0.404726 3 H s 46 -0.388527 2 O pz
Vector 19 Occ=0.000000D+00 E= 3.756246D-01
MO Center= -9.9D-01, -1.5D-01, 6.0D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 2.854806 5 H s 82 -2.255146 5 H s
71 -1.929069 4 H s 72 1.523894 4 H s
12 1.457916 1 C py 13 -1.306768 1 C pz
61 -0.925724 3 H s 62 0.731287 3 H s
80 0.418328 5 H s 45 -0.388527 2 O py
Vector 20 Occ=0.000000D+00 E= 4.355503D-01
MO Center= -2.2D-01, 3.2D-05, 1.1D-04, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.183424 1 C s 61 -3.720218 3 H s
71 -3.720390 4 H s 81 -3.720440 5 H s
10 2.554054 1 C s 62 -1.875717 3 H s
72 -1.875044 4 H s 82 -1.875015 5 H s
11 -1.702634 1 C px 15 -1.627231 1 C px
Vector 21 Occ=0.000000D+00 E= 4.405763D-01
MO Center= 7.7D-01, -1.0D-02, -3.1D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.157407 4 H s 45 2.091765 2 O py
16 -1.945948 1 C py 82 -1.252221 5 H s
62 -0.904629 3 H s 41 -0.657207 2 O py
12 -0.497694 1 C py 70 0.437590 4 H s
71 -0.315943 4 H s 80 -0.254009 5 H s
Vector 22 Occ=0.000000D+00 E= 4.405773D-01
MO Center= 7.7D-01, 1.0D-02, 3.0D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 -2.091770 2 O pz 62 1.968133 3 H s
17 1.945961 1 C pz 82 -1.768296 5 H s
42 0.657206 2 O pz 13 0.497702 1 C pz
60 0.399249 3 H s 80 -0.358638 5 H s
61 -0.289402 3 H s 81 0.258375 5 H s
Vector 23 Occ=0.000000D+00 E= 4.614467D-01
MO Center= 8.3D-02, -1.6D-05, 7.6D-06, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -5.241846 2 O s 14 4.920019 1 C s
39 3.344041 2 O s 10 2.953000 1 C s
15 1.175564 1 C px 11 -0.980312 1 C px
6 -0.969802 1 C s 61 -0.726640 3 H s
71 -0.726624 4 H s 81 -0.726637 5 H s
Vector 24 Occ=0.000000D+00 E= 5.796516D-01
MO Center= -2.5D-02, -6.0D-06, 4.5D-06, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.923566 1 C s 43 -9.215728 2 O s
10 7.890113 1 C s 11 3.673062 1 C px
44 2.696785 2 O px 62 -1.837792 3 H s
72 -1.837802 4 H s 82 -1.837840 5 H s
40 1.351725 2 O px 6 -1.189512 1 C s
center of mass
--------------
x = 0.18467011 y = -0.00000006 z = -0.00000162
moments of inertia (a.u.)
------------------
11.208858778311 -0.000132524733 -0.000210752860
-0.000132524733 64.433140818118 -0.000028223482
-0.000210752860 -0.000028223482 64.433127927775
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -9.000000 -9.000000 17.000000
1 1 0 0 -0.827815 -0.388614 -0.388614 -0.050588
1 0 1 0 0.000007 0.000007 0.000007 -0.000008
1 0 0 1 0.000006 0.000021 0.000021 -0.000037
2 2 0 0 -16.494826 -26.083449 -26.083449 35.672073
2 1 1 0 -0.000034 -0.000057 -0.000057 0.000080
2 1 0 1 -0.000031 -0.000076 -0.000076 0.000121
2 0 2 0 -13.226650 -9.393780 -9.393780 5.560909
2 0 1 1 0.000000 -0.000014 -0.000014 0.000028
2 0 0 2 -13.226681 -9.393801 -9.393801 5.560922
Line search:
step= 1.00 grad=-4.1D-03 hess= 2.0D-03 energy= -115.009718 mode=accept
new step= 1.00 predicted energy= -115.009718
--------
Step 1
--------
Geometry "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 -0.54038624 -0.00000151 -0.00000350
2 O 8.0000 0.79108637 0.00000151 0.00000175
3 H 1.0000 -1.03771392 -0.40369512 -0.93551476
4 H 1.0000 -1.03771422 1.01201732 0.11814669
5 H 1.0000 -1.03771552 -0.60832926 0.81735571
Atomic Mass
-----------
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 34.4443445156
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0505882233 -0.0000076120 -0.0000366694
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1H3O1 charge=-1 mult=1 machinejob:we13550
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 18
Alpha electrons : 9
Beta electrons : 9
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 88
number of shells: 40
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 10.0 434
O 0.60 49 10.0 434
H 0.35 45 11.0 434
Grid pruning is: on
Number of quadrature shells: 233
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=C1H3O1 charge=-1 mult=1 machinejob:we13550
Time after variat. SCF: 61.9
Time prior to 1st pass: 61.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62256332
Stack Space remaining (MW): 62.26 62258572
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -115.0097183927 -1.49D+02 3.99D-07 1.06D-11 65.2
d= 0,ls=0.0,diis 2 -115.0097183927 9.66D-13 5.04D-08 2.57D-11 68.5
Total DFT energy = -115.009718392680
One electron energy = -229.725248897166
Coulomb energy = 95.451411446337
Exchange-Corr. energy = -15.180225457407
Nuclear repulsion energy = 34.444344515555
Numeric. integr. density = 17.999999307951
Total iterative time = 6.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.886752D+01
MO Center= 7.9D-01, 1.5D-06, 1.7D-06, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.552759 2 O s 31 0.464805 2 O s
Vector 2 Occ=2.000000D+00 E=-1.002593D+01
MO Center= -5.4D-01, -1.5D-06, -3.5D-06, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565222 1 C s 2 0.455452 1 C s
Vector 3 Occ=2.000000D+00 E=-7.085225D-01
MO Center= 3.9D-01, 7.5D-07, 5.2D-07, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.480698 2 O s 39 0.303087 2 O s
6 0.217267 1 C s 31 -0.162597 2 O s
Vector 4 Occ=2.000000D+00 E=-4.126122D-01
MO Center= -6.6D-01, -1.6D-06, -7.2D-07, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.383470 1 C s 35 -0.245621 2 O s
39 -0.200468 2 O s
Vector 5 Occ=2.000000D+00 E=-1.909929D-01
MO Center= -5.5D-01, 1.8D-01, -6.6D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.263488 1 C py 70 0.219524 4 H s
4 0.178999 1 C py 60 -0.155523 3 H s
Vector 6 Occ=2.000000D+00 E=-1.909925D-01
MO Center= -5.5D-01, -1.8D-01, 6.6D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.263488 1 C pz 80 0.216533 5 H s
5 0.178999 1 C pz 60 -0.163693 3 H s
Vector 7 Occ=2.000000D+00 E=-1.370039D-01
MO Center= 5.7D-01, 1.7D-06, 4.9D-07, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.331178 2 O px 39 0.292808 2 O s
7 -0.244262 1 C px 40 0.231617 2 O px
32 0.225863 2 O px 35 0.186022 2 O s
3 -0.158774 1 C px 11 -0.151444 1 C px
Vector 8 Occ=2.000000D+00 E= 2.766871D-02
MO Center= 3.8D-01, 6.1D-03, -9.1D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.308592 2 O pz 62 0.300081 3 H s
42 0.289115 2 O pz 61 0.253110 3 H s
37 0.231817 2 O py 41 0.217186 2 O py
72 -0.212753 4 H s 34 0.209105 2 O pz
71 -0.179463 4 H s 33 0.157082 2 O py
Vector 9 Occ=2.000000D+00 E= 2.766897D-02
MO Center= 3.8D-01, -6.1D-03, 9.1D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.308592 2 O py 82 0.296098 5 H s
41 0.289114 2 O py 81 0.249755 5 H s
38 -0.231817 2 O pz 72 -0.223624 4 H s
42 -0.217186 2 O pz 33 0.209105 2 O py
71 -0.188631 4 H s 34 -0.157082 2 O pz
Vector 10 Occ=0.000000D+00 E= 1.341059D-01
MO Center= -2.1D+00, -1.1D-05, -1.7D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.601665 1 C s 62 -2.293093 3 H s
72 -2.293052 4 H s 82 -2.293064 5 H s
43 -1.298766 2 O s 15 -0.610645 1 C px
61 -0.451103 3 H s 71 -0.451110 4 H s
81 -0.451109 5 H s 44 0.323489 2 O px
Vector 11 Occ=0.000000D+00 E= 1.681190D-01
MO Center= -1.7D+00, 2.4D-01, -1.2D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 4.815721 3 H s 72 -3.697603 4 H s
17 1.320887 1 C pz 16 1.129151 1 C py
82 -1.118123 5 H s 61 -0.587867 3 H s
71 0.451400 4 H s 13 -0.245045 1 C pz
12 -0.209476 1 C py
Vector 12 Occ=0.000000D+00 E= 1.681192D-01
MO Center= -1.7D+00, -2.4D-01, 1.2D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 4.915187 5 H s 72 -3.425906 4 H s
62 -1.489274 3 H s 16 1.320874 1 C py
17 -1.129153 1 C pz 81 -0.600024 5 H s
71 0.418224 4 H s 12 -0.245045 1 C py
13 0.209479 1 C pz 61 0.181807 3 H s
Vector 13 Occ=0.000000D+00 E= 2.084388D-01
MO Center= -7.2D-03, 3.2D-05, 1.3D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.561041 2 O s 15 -2.060709 1 C px
10 -1.173621 1 C s 39 -0.684329 2 O s
62 -0.475884 3 H s 72 -0.475751 4 H s
82 -0.475885 5 H s 44 -0.422987 2 O px
6 0.331678 1 C s 61 -0.255008 3 H s
Vector 14 Occ=0.000000D+00 E= 2.620670D-01
MO Center= -5.8D-01, 4.9D-01, -6.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 5.226466 5 H s 17 -3.505365 1 C pz
16 2.655101 1 C py 72 -2.651695 4 H s
62 -2.575383 3 H s 81 0.989171 5 H s
46 0.625069 2 O pz 71 -0.501942 4 H s
61 -0.487497 3 H s 45 -0.473452 2 O py
Vector 15 Occ=0.000000D+00 E= 2.620678D-01
MO Center= -5.8D-01, -4.9D-01, 6.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 4.548538 3 H s 72 -4.504328 4 H s
16 3.505378 1 C py 17 2.655114 1 C pz
61 0.860966 3 H s 71 -0.852484 4 H s
45 -0.625071 2 O py 46 -0.473452 2 O pz
Vector 16 Occ=0.000000D+00 E= 2.741428D-01
MO Center= -1.7D+00, -4.1D-05, 1.3D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.999363 1 C s 43 -3.449805 2 O s
62 -3.359975 3 H s 72 -3.360205 4 H s
82 -3.360585 5 H s 15 -1.554106 1 C px
61 -1.210678 3 H s 71 -1.210737 4 H s
81 -1.210790 5 H s 44 0.978323 2 O px
Vector 17 Occ=0.000000D+00 E= 3.586274D-01
MO Center= 7.6D-01, 1.0D-05, -2.9D-06, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.890128 1 C s 14 7.259077 1 C s
43 -2.996582 2 O s 44 2.474206 2 O px
61 -2.140777 3 H s 71 -2.140755 4 H s
81 -2.140710 5 H s 6 -2.002959 1 C s
15 -1.256985 1 C px 24 -1.219304 1 C dxx
Vector 18 Occ=0.000000D+00 E= 3.756250D-01
MO Center= -9.9D-01, 1.5D-01, -6.0D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 2.762077 3 H s 62 -2.181878 3 H s
71 -2.182467 4 H s 72 1.724022 4 H s
13 1.458066 1 C pz 12 1.306601 1 C py
81 -0.579613 5 H s 82 0.457858 5 H s
60 0.404742 3 H s 46 -0.388569 2 O pz
Vector 19 Occ=0.000000D+00 E= 3.756251D-01
MO Center= -9.9D-01, -1.5D-01, 6.0D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 2.854740 5 H s 82 -2.255094 5 H s
71 -1.929323 4 H s 72 1.524095 4 H s
12 1.458068 1 C py 13 -1.306600 1 C pz
61 -0.925403 3 H s 62 0.731033 3 H s
80 0.418318 5 H s 45 -0.388570 2 O py
Vector 20 Occ=0.000000D+00 E= 4.355507D-01
MO Center= -2.2D-01, 3.2D-05, 1.1D-04, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.183429 1 C s 61 -3.720223 3 H s
71 -3.720395 4 H s 81 -3.720445 5 H s
10 2.554071 1 C s 62 -1.875718 3 H s
72 -1.875044 4 H s 82 -1.875015 5 H s
11 -1.702638 1 C px 15 -1.627233 1 C px
Vector 21 Occ=0.000000D+00 E= 4.405765D-01
MO Center= 7.7D-01, -1.0D-02, -3.1D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.157418 4 H s 45 2.091763 2 O py
16 -1.945950 1 C py 82 -1.252174 5 H s
62 -0.904686 3 H s 41 -0.657207 2 O py
12 -0.497692 1 C py 70 0.437591 4 H s
71 -0.315946 4 H s 80 -0.253999 5 H s
Vector 22 Occ=0.000000D+00 E= 4.405774D-01
MO Center= 7.7D-01, 1.0D-02, 3.0D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 -2.091769 2 O pz 62 1.968113 3 H s
17 1.945963 1 C pz 82 -1.768336 5 H s
42 0.657206 2 O pz 13 0.497700 1 C pz
60 0.399243 3 H s 80 -0.358645 5 H s
61 -0.289400 3 H s 81 0.258382 5 H s
Vector 23 Occ=0.000000D+00 E= 4.614472D-01
MO Center= 8.3D-02, -1.6D-05, 7.6D-06, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -5.241865 2 O s 14 4.920044 1 C s
39 3.344041 2 O s 10 2.953024 1 C s
15 1.175562 1 C px 11 -0.980306 1 C px
6 -0.969808 1 C s 61 -0.726644 3 H s
71 -0.726629 4 H s 81 -0.726641 5 H s
Vector 24 Occ=0.000000D+00 E= 5.796519D-01
MO Center= -2.5D-02, -6.0D-06, 4.5D-06, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.923565 1 C s 43 -9.215722 2 O s
10 7.890121 1 C s 11 3.673064 1 C px
44 2.696784 2 O px 62 -1.837792 3 H s
72 -1.837802 4 H s 82 -1.837840 5 H s
40 1.351727 2 O px 6 -1.189514 1 C s
center of mass
--------------
x = 0.18467011 y = -0.00000006 z = -0.00000162
moments of inertia (a.u.)
------------------
11.208858778311 -0.000132524733 -0.000210752860
-0.000132524733 64.433140818118 -0.000028223482
-0.000210752860 -0.000028223482 64.433127927775
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -9.000000 -9.000000 17.000000
1 1 0 0 -0.827826 -0.388619 -0.388619 -0.050588
1 0 1 0 0.000007 0.000007 0.000007 -0.000008
1 0 0 1 0.000006 0.000021 0.000021 -0.000037
2 2 0 0 -16.494814 -26.083444 -26.083444 35.672073
2 1 1 0 -0.000034 -0.000057 -0.000057 0.000080
2 1 0 1 -0.000031 -0.000076 -0.000076 0.000121
2 0 2 0 -13.226636 -9.393772 -9.393772 5.560909
2 0 1 1 0.000000 -0.000014 -0.000014 0.000028
2 0 0 2 -13.226666 -9.393794 -9.393794 5.560922
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 18
Alpha electrons : 9
Beta electrons : 9
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 88
number of shells: 40
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 10.0 434
O 0.60 49 10.0 434
H 0.35 45 11.0 434
Grid pruning is: on
Number of quadrature shells: 233
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=pbe0 formula=C1H3O1 charge=-1 mult=1 machinejob:we13550
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.021182 -0.000003 -0.000007 -0.004443 0.000000 0.000001
2 O 1.494936 0.000003 0.000003 0.004048 0.000000 0.000000
3 H -1.960995 -0.762873 -1.767867 0.000131 0.000661 0.001532
4 H -1.960996 1.912435 0.223265 0.000132 -0.001659 -0.000194
5 H -1.960998 -1.149576 1.544578 0.000132 0.000998 -0.001340
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 8.44 |
----------------------------------------
| WALL | 0.01 | 8.50 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -115.00971839 -2.2D-03 0.00405 0.00156 0.03265 0.07202 80.4
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.33147 0.00405
2 Stretch 1 3 1.13379 -0.00156
3 Stretch 1 4 1.13379 -0.00156
4 Stretch 1 5 1.13379 -0.00156
5 Bend 2 1 3 116.01746 0.00028
6 Bend 2 1 4 116.01715 0.00028
7 Bend 2 1 5 116.01729 0.00028
8 Bend 3 1 4 102.20399 -0.00034
9 Bend 3 1 5 102.20371 -0.00034
10 Bend 4 1 5 102.20362 -0.00034
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1H3O1 charge=-1 mult=1 machinejob:we13550
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 18
Alpha electrons : 9
Beta electrons : 9
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 88
number of shells: 40
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 10.0 434
O 0.60 49 10.0 434
H 0.35 45 11.0 434
Grid pruning is: on
Number of quadrature shells: 233
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=C1H3O1 charge=-1 mult=1 machinejob:we13550
Time after variat. SCF: 79.8
Time prior to 1st pass: 79.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62256332
Stack Space remaining (MW): 62.26 62258572
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -115.0097367098 -1.50D+02 1.21D-04 1.64D-04 83.2
d= 0,ls=0.0,diis 2 -115.0097585801 -2.19D-05 4.95D-05 7.65D-06 86.5
d= 0,ls=0.0,diis 3 -115.0097590514 -4.71D-07 2.71D-05 3.04D-06 89.9
d= 0,ls=0.0,diis 4 -115.0097593921 -3.41D-07 6.39D-06 4.74D-07 93.3
Total DFT energy = -115.009759392134
One electron energy = -229.834962651147
Coulomb energy = 95.501254484317
Exchange-Corr. energy = -15.180025948822
Nuclear repulsion energy = 34.503974723519
Numeric. integr. density = 17.999999015408
Total iterative time = 13.4s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.886763D+01
MO Center= 7.9D-01, 1.0D-06, 1.0D-06, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.552757 2 O s 31 0.464801 2 O s
Vector 2 Occ=2.000000D+00 E=-1.002664D+01
MO Center= -5.4D-01, -1.8D-06, -3.5D-06, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565223 1 C s 2 0.455454 1 C s
Vector 3 Occ=2.000000D+00 E=-7.112103D-01
MO Center= 3.9D-01, 3.0D-07, -2.2D-07, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.480399 2 O s 39 0.301754 2 O s
6 0.217815 1 C s 31 -0.162535 2 O s
Vector 4 Occ=2.000000D+00 E=-4.108098D-01
MO Center= -6.6D-01, -1.7D-06, -2.9D-06, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.383968 1 C s 35 -0.245546 2 O s
39 -0.200878 2 O s
Vector 5 Occ=2.000000D+00 E=-1.914509D-01
MO Center= -5.5D-01, 4.8D-02, -1.8D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.212478 3 H s 9 -0.207284 1 C pz
8 -0.189030 1 C py 70 -0.169678 4 H s
Vector 6 Occ=2.000000D+00 E=-1.914507D-01
MO Center= -5.5D-01, -4.8D-02, 1.8D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -0.220638 5 H s 8 0.207284 1 C py
9 -0.189030 1 C pz
Vector 7 Occ=2.000000D+00 E=-1.378629D-01
MO Center= 5.7D-01, 1.0D-06, 3.3D-07, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.331496 2 O px 39 0.293501 2 O s
7 -0.244094 1 C px 40 0.231335 2 O px
32 0.226271 2 O px 35 0.186155 2 O s
3 -0.158920 1 C px 11 -0.150436 1 C px
Vector 8 Occ=2.000000D+00 E= 2.742556D-02
MO Center= 3.7D-01, -7.8D-03, -9.4D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.324444 2 O pz 42 0.304060 2 O pz
62 0.305094 3 H s 61 0.258293 3 H s
34 0.219766 2 O pz 37 0.207707 2 O py
72 -0.195717 4 H s 41 0.194656 2 O py
71 -0.165706 4 H s 46 0.160809 2 O pz
Vector 9 Occ=2.000000D+00 E= 2.742574D-02
MO Center= 3.7D-01, 7.8D-03, 9.4D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.324444 2 O py 41 0.304059 2 O py
82 0.289165 5 H s 81 0.244811 5 H s
72 -0.239237 4 H s 33 0.219766 2 O py
38 -0.207706 2 O pz 71 -0.202551 4 H s
42 -0.194657 2 O pz 45 0.160810 2 O py
Vector 10 Occ=0.000000D+00 E= 1.342197D-01
MO Center= -2.1D+00, -1.4D-05, -2.3D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.572034 1 C s 62 -2.286527 3 H s
72 -2.286459 4 H s 82 -2.286468 5 H s
43 -1.301970 2 O s 15 -0.600025 1 C px
61 -0.443425 3 H s 71 -0.443429 4 H s
81 -0.443426 5 H s 44 0.320550 2 O px
Vector 11 Occ=0.000000D+00 E= 1.681373D-01
MO Center= -1.7D+00, -3.1D-01, -1.2D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 5.000967 3 H s 72 -2.840537 4 H s
82 -2.160423 5 H s 17 1.533300 1 C pz
16 0.809463 1 C py 61 -0.614519 3 H s
71 0.349075 4 H s 13 -0.285082 1 C pz
81 0.265496 5 H s 12 -0.150501 1 C py
Vector 12 Occ=0.000000D+00 E= 1.681374D-01
MO Center= -1.7D+00, 3.1D-01, 1.2D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 -4.527290 5 H s 72 4.134622 4 H s
16 -1.533285 1 C py 17 0.809464 1 C pz
81 0.556334 5 H s 71 -0.508083 4 H s
62 0.392677 3 H s 12 0.285081 1 C py
13 -0.150502 1 C pz
Vector 13 Occ=0.000000D+00 E= 2.084357D-01
MO Center= -5.7D-03, 3.2D-05, 1.0D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.584162 2 O s 15 -2.048811 1 C px
10 -1.204623 1 C s 39 -0.685189 2 O s
62 -0.455337 3 H s 72 -0.455211 4 H s
82 -0.455342 5 H s 44 -0.427375 2 O px
6 0.339141 1 C s 35 0.251525 2 O s
Vector 14 Occ=0.000000D+00 E= 2.618210D-01
MO Center= -5.8D-01, 4.9D-01, -6.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 5.198123 5 H s 17 -3.493752 1 C pz
16 2.664429 1 C py 72 -2.652189 4 H s
62 -2.546686 3 H s 81 0.987610 5 H s
46 0.623993 2 O pz 71 -0.504002 4 H s
61 -0.483956 3 H s 45 -0.475874 2 O py
Vector 15 Occ=0.000000D+00 E= 2.618218D-01
MO Center= -5.8D-01, -4.9D-01, 6.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 4.532535 3 H s 72 -4.471333 4 H s
16 3.493757 1 C py 17 2.664441 1 C pz
61 0.861282 3 H s 71 -0.849502 4 H s
45 -0.623995 2 O py 46 -0.475874 2 O pz
Vector 16 Occ=0.000000D+00 E= 2.743418D-01
MO Center= -1.7D+00, -2.6D-05, 1.6D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.933834 1 C s 43 -3.459652 2 O s
62 -3.345577 3 H s 72 -3.345937 4 H s
82 -3.346311 5 H s 15 -1.534512 1 C px
61 -1.191700 3 H s 71 -1.191779 4 H s
81 -1.191837 5 H s 44 0.974366 2 O px
Vector 17 Occ=0.000000D+00 E= 3.577287D-01
MO Center= 7.3D-01, 9.4D-06, 5.8D-06, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.893543 1 C s 14 7.264495 1 C s
43 -3.045771 2 O s 44 2.468013 2 O px
61 -2.139697 3 H s 71 -2.139711 4 H s
81 -2.139696 5 H s 6 -1.999231 1 C s
15 -1.234470 1 C px 27 -1.222933 1 C dyy
Vector 18 Occ=0.000000D+00 E= 3.752827D-01
MO Center= -9.8D-01, 4.6D-01, 4.0D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.766559 4 H s 72 -2.184583 4 H s
81 -2.120760 5 H s 12 -1.924208 1 C py
82 1.674636 5 H s 61 -0.645794 3 H s
45 0.521345 2 O py 62 0.509934 3 H s
70 0.405943 4 H s 13 0.354896 1 C pz
Vector 19 Occ=0.000000D+00 E= 3.752828D-01
MO Center= -9.8D-01, -4.6D-01, -4.0D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 2.821715 3 H s 62 -2.228096 3 H s
81 -1.970111 5 H s 13 1.924209 1 C pz
82 1.555681 5 H s 71 -0.851563 4 H s
72 0.672420 4 H s 46 -0.521342 2 O pz
60 0.414039 3 H s 12 0.354896 1 C py
Vector 20 Occ=0.000000D+00 E= 4.351763D-01
MO Center= -1.9D-01, 5.5D-05, 9.9D-05, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.094108 1 C s 61 -3.684731 3 H s
71 -3.684898 4 H s 81 -3.684894 5 H s
10 2.419216 1 C s 62 -1.851092 3 H s
72 -1.850294 4 H s 82 -1.850446 5 H s
11 -1.693369 1 C px 15 -1.566261 1 C px
Vector 21 Occ=0.000000D+00 E= 4.403415D-01
MO Center= 7.6D-01, -8.2D-03, -1.8D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.162834 4 H s 45 2.087793 2 O py
16 -1.942585 1 C py 82 -1.180956 5 H s
62 -0.980979 3 H s 41 -0.656365 2 O py
12 -0.483157 1 C py 70 0.434322 4 H s
71 -0.337282 4 H s 80 -0.237186 5 H s
Vector 22 Occ=0.000000D+00 E= 4.403424D-01
MO Center= 7.6D-01, 8.1D-03, 1.7D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 -2.087798 2 O pz 17 1.942597 1 C pz
62 1.930166 3 H s 82 -1.815464 5 H s
42 0.656364 2 O pz 13 0.483167 1 C pz
60 0.387654 3 H s 80 -0.364556 5 H s
61 -0.302297 3 H s 81 0.282817 5 H s
Vector 23 Occ=0.000000D+00 E= 4.618724D-01
MO Center= 8.6D-02, -1.3D-05, 9.5D-06, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.313276 2 O s 14 -4.765116 1 C s
39 -3.348139 2 O s 10 -2.913239 1 C s
15 -1.216382 1 C px 6 0.971045 1 C s
11 0.921480 1 C px 44 -0.731998 2 O px
61 0.650271 3 H s 71 0.650252 4 H s
Vector 24 Occ=0.000000D+00 E= 5.813054D-01
MO Center= -4.9D-02, -3.7D-06, 2.3D-06, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.932356 1 C s 43 -9.243216 2 O s
10 7.932009 1 C s 11 3.733358 1 C px
44 2.701248 2 O px 62 -1.840196 3 H s
72 -1.840204 4 H s 82 -1.840225 5 H s
40 1.380644 2 O px 6 -1.170090 1 C s
center of mass
--------------
x = 0.17961011 y = -0.00000070 z = -0.00000232
moments of inertia (a.u.)
------------------
11.306071981053 -0.000114708882 -0.000173581203
-0.000114708882 64.024022173998 -0.000010065317
-0.000173581203 -0.000010065317 64.024011903280
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -9.000000 -9.000000 17.000000
1 1 0 0 -0.801298 -0.338730 -0.338730 -0.123837
1 0 1 0 0.000009 0.000013 0.000013 -0.000017
1 0 0 1 0.000002 0.000025 0.000025 -0.000047
2 2 0 0 -16.509269 -25.951616 -25.951616 35.393962
2 1 1 0 -0.000039 -0.000053 -0.000053 0.000066
2 1 0 1 -0.000014 -0.000056 -0.000056 0.000097
2 0 2 0 -13.248539 -9.428839 -9.428839 5.609139
2 0 1 1 0.000006 -0.000002 -0.000002 0.000010
2 0 0 2 -13.248569 -9.428859 -9.428859 5.609150
Line search:
step= 1.00 grad=-7.9D-05 hess= 3.8D-05 energy= -115.009759 mode=accept
new step= 1.00 predicted energy= -115.009759
--------
Step 2
--------
Geometry "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 -0.54061799 -0.00000181 -0.00000355
2 O 8.0000 0.78571452 0.00000104 0.00000100
3 H 1.0000 -1.03584498 -0.40544019 -0.93956176
4 H 1.0000 -1.03584710 1.01639660 0.11865653
5 H 1.0000 -1.03584798 -0.61096270 0.82089366
Atomic Mass
-----------
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 34.5039747235
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.1238372212 -0.0000166754 -0.0000468990
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1H3O1 charge=-1 mult=1 machinejob:we13550
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 18
Alpha electrons : 9
Beta electrons : 9
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 88
number of shells: 40
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 10.0 434
O 0.60 49 10.0 434
H 0.35 45 11.0 434
Grid pruning is: on
Number of quadrature shells: 233
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=C1H3O1 charge=-1 mult=1 machinejob:we13550
Time after variat. SCF: 93.5
Time prior to 1st pass: 93.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62256332
Stack Space remaining (MW): 62.26 62258572
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -115.0097594482 -1.50D+02 4.68D-06 6.16D-09 96.8
d= 0,ls=0.0,diis 2 -115.0097594474 8.09D-10 2.07D-06 1.73D-08 100.1
Total DFT energy = -115.009759447350
One electron energy = -229.836378674666
Coulomb energy = 95.502793214828
Exchange-Corr. energy = -15.180148711031
Nuclear repulsion energy = 34.503974723519
Numeric. integr. density = 17.999999015392
Total iterative time = 6.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.886762D+01
MO Center= 7.9D-01, 1.0D-06, 1.0D-06, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.552757 2 O s 31 0.464801 2 O s
Vector 2 Occ=2.000000D+00 E=-1.002665D+01
MO Center= -5.4D-01, -1.8D-06, -3.5D-06, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565223 1 C s 2 0.455454 1 C s
Vector 3 Occ=2.000000D+00 E=-7.112004D-01
MO Center= 3.9D-01, 3.0D-07, -2.2D-07, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.480397 2 O s 39 0.301757 2 O s
6 0.217818 1 C s 31 -0.162535 2 O s
Vector 4 Occ=2.000000D+00 E=-4.108095D-01
MO Center= -6.6D-01, -1.7D-06, -2.9D-06, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.383969 1 C s 35 -0.245546 2 O s
39 -0.200881 2 O s
Vector 5 Occ=2.000000D+00 E=-1.914483D-01
MO Center= -5.5D-01, 4.8D-02, -1.8D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.212406 3 H s 9 -0.207094 1 C pz
8 -0.189239 1 C py 70 -0.169827 4 H s
Vector 6 Occ=2.000000D+00 E=-1.914481D-01
MO Center= -5.5D-01, -4.8D-02, 1.8D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -0.220682 5 H s 8 0.207094 1 C py
9 -0.189239 1 C pz
Vector 7 Occ=2.000000D+00 E=-1.378615D-01
MO Center= 5.7D-01, 1.0D-06, 3.3D-07, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.331498 2 O px 39 0.293490 2 O s
7 -0.244092 1 C px 40 0.231342 2 O px
32 0.226273 2 O px 35 0.186149 2 O s
3 -0.158920 1 C px 11 -0.150429 1 C px
Vector 8 Occ=2.000000D+00 E= 2.743073D-02
MO Center= 3.7D-01, -7.9D-03, -9.4D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.324459 2 O pz 42 0.304077 2 O pz
62 0.305148 3 H s 61 0.258297 3 H s
34 0.219776 2 O pz 37 0.207681 2 O py
72 -0.195731 4 H s 41 0.194634 2 O py
71 -0.165690 4 H s 46 0.160817 2 O pz
Vector 9 Occ=2.000000D+00 E= 2.743091D-02
MO Center= 3.7D-01, 7.9D-03, 9.4D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.324459 2 O py 41 0.304076 2 O py
82 0.289205 5 H s 81 0.244804 5 H s
72 -0.239292 4 H s 33 0.219776 2 O py
38 -0.207681 2 O pz 71 -0.202564 4 H s
42 -0.194634 2 O pz 45 0.160818 2 O py
Vector 10 Occ=0.000000D+00 E= 1.342177D-01
MO Center= -2.1D+00, -1.4D-05, -2.3D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.572130 1 C s 62 -2.286546 3 H s
72 -2.286478 4 H s 82 -2.286488 5 H s
43 -1.301994 2 O s 15 -0.600030 1 C px
61 -0.443435 3 H s 71 -0.443439 4 H s
81 -0.443436 5 H s 44 0.320554 2 O px
Vector 11 Occ=0.000000D+00 E= 1.681353D-01
MO Center= -1.7D+00, -3.3D-01, -1.2D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 5.005179 3 H s 72 -2.792841 4 H s
82 -2.212331 5 H s 17 1.542520 1 C pz
16 0.791794 1 C py 61 -0.615046 3 H s
71 0.343219 4 H s 13 -0.286800 1 C pz
81 0.271879 5 H s
Vector 12 Occ=0.000000D+00 E= 1.681355D-01
MO Center= -1.7D+00, 3.3D-01, 1.2D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 -4.502185 5 H s 72 4.167023 4 H s
16 -1.542505 1 C py 17 0.791795 1 C pz
81 0.553257 5 H s 71 -0.512072 4 H s
62 0.335171 3 H s 12 0.286799 1 C py
Vector 13 Occ=0.000000D+00 E= 2.084362D-01
MO Center= -5.7D-03, 3.2D-05, 1.0D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.584148 2 O s 15 -2.048833 1 C px
10 -1.204632 1 C s 39 -0.685185 2 O s
62 -0.455378 3 H s 72 -0.455252 4 H s
82 -0.455384 5 H s 44 -0.427382 2 O px
6 0.339146 1 C s 35 0.251523 2 O s
Vector 14 Occ=0.000000D+00 E= 2.618215D-01
MO Center= -5.8D-01, 4.9D-01, -6.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 5.198158 5 H s 17 -3.495577 1 C pz
16 2.662041 1 C py 72 -2.649126 4 H s
62 -2.549783 3 H s 81 0.987614 5 H s
46 0.624325 2 O pz 71 -0.503419 4 H s
61 -0.484543 3 H s 45 -0.475452 2 O py
Vector 15 Occ=0.000000D+00 E= 2.618223D-01
MO Center= -5.8D-01, -4.9D-01, 6.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 4.530786 3 H s 72 -4.473141 4 H s
16 3.495582 1 C py 17 2.662052 1 C pz
61 0.860948 3 H s 71 -0.849844 4 H s
45 -0.624326 2 O py 46 -0.475451 2 O pz
Vector 16 Occ=0.000000D+00 E= 2.743410D-01
MO Center= -1.7D+00, -2.6D-05, 1.6D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.933768 1 C s 43 -3.459682 2 O s
62 -3.345557 3 H s 72 -3.345917 4 H s
82 -3.346290 5 H s 15 -1.534487 1 C px
61 -1.191683 3 H s 71 -1.191762 4 H s
81 -1.191820 5 H s 44 0.974384 2 O px
Vector 17 Occ=0.000000D+00 E= 3.577272D-01
MO Center= 7.3D-01, 9.4D-06, 5.8D-06, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.893515 1 C s 14 7.264309 1 C s
43 -3.045707 2 O s 44 2.468017 2 O px
61 -2.139660 3 H s 71 -2.139674 4 H s
81 -2.139658 5 H s 6 -1.999227 1 C s
15 -1.234471 1 C px 27 -1.222932 1 C dyy
Vector 18 Occ=0.000000D+00 E= 3.752828D-01
MO Center= -9.8D-01, 4.6D-01, 4.0D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.765459 4 H s 72 -2.183674 4 H s
81 -2.123327 5 H s 12 -1.923755 1 C py
82 1.676631 5 H s 61 -0.642128 3 H s
45 0.521234 2 O py 62 0.507030 3 H s
70 0.405782 4 H s 13 0.357398 1 C pz
Vector 19 Occ=0.000000D+00 E= 3.752830D-01
MO Center= -9.8D-01, -4.6D-01, -4.0D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 2.822562 3 H s 62 -2.228723 3 H s
81 -1.967360 5 H s 13 1.923757 1 C pz
82 1.553480 5 H s 71 -0.855161 4 H s
72 0.675249 4 H s 46 -0.521231 2 O pz
60 0.414164 3 H s 12 0.357399 1 C py
Vector 20 Occ=0.000000D+00 E= 4.351761D-01
MO Center= -1.9D-01, 5.5D-05, 9.9D-05, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.094397 1 C s 61 -3.684775 3 H s
71 -3.684942 4 H s 81 -3.684939 5 H s
10 2.419391 1 C s 62 -1.851131 3 H s
72 -1.850333 4 H s 82 -1.850485 5 H s
11 -1.693392 1 C px 15 -1.566228 1 C px
Vector 21 Occ=0.000000D+00 E= 4.403421D-01
MO Center= 7.6D-01, -8.2D-03, -1.8D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.162838 4 H s 45 2.087770 2 O py
16 -1.942549 1 C py 82 -1.180707 5 H s
62 -0.981233 3 H s 41 -0.656362 2 O py
12 -0.483148 1 C py 70 0.434328 4 H s
71 -0.337305 4 H s 80 -0.237140 5 H s
Vector 22 Occ=0.000000D+00 E= 4.403430D-01
MO Center= 7.6D-01, 8.1D-03, 1.7D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 -2.087776 2 O pz 17 1.942561 1 C pz
62 1.930024 3 H s 82 -1.815612 5 H s
42 0.656361 2 O pz 13 0.483159 1 C pz
60 0.387631 3 H s 80 -0.364591 5 H s
61 -0.302295 3 H s 81 0.282859 5 H s
Vector 23 Occ=0.000000D+00 E= 4.618746D-01
MO Center= 8.6D-02, -1.3D-05, 9.5D-06, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.313388 2 O s 14 -4.764888 1 C s
39 -3.348148 2 O s 10 -2.913353 1 C s
15 -1.216421 1 C px 6 0.971097 1 C s
11 0.921404 1 C px 44 -0.732096 2 O px
61 0.650180 3 H s 71 0.650160 4 H s
Vector 24 Occ=0.000000D+00 E= 5.813065D-01
MO Center= -4.9D-02, -3.7D-06, 2.3D-06, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.932346 1 C s 43 -9.243202 2 O s
10 7.932032 1 C s 11 3.733404 1 C px
44 2.701260 2 O px 62 -1.840197 3 H s
72 -1.840205 4 H s 82 -1.840227 5 H s
40 1.380652 2 O px 6 -1.170097 1 C s
center of mass
--------------
x = 0.17961011 y = -0.00000070 z = -0.00000232
moments of inertia (a.u.)
------------------
11.306071981053 -0.000114708882 -0.000173581203
-0.000114708882 64.024022173998 -0.000010065317
-0.000173581203 -0.000010065317 64.024011903280
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -9.000000 -9.000000 17.000000
1 1 0 0 -0.801211 -0.338687 -0.338687 -0.123837
1 0 1 0 0.000009 0.000013 0.000013 -0.000017
1 0 0 1 0.000002 0.000025 0.000025 -0.000047
2 2 0 0 -16.509639 -25.951801 -25.951801 35.393962
2 1 1 0 -0.000039 -0.000053 -0.000053 0.000066
2 1 0 1 -0.000014 -0.000055 -0.000055 0.000097
2 0 2 0 -13.248811 -9.428975 -9.428975 5.609139
2 0 1 1 0.000006 -0.000002 -0.000002 0.000010
2 0 0 2 -13.248841 -9.428995 -9.428995 5.609150
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 18
Alpha electrons : 9
Beta electrons : 9
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 88
number of shells: 40
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 10.0 434
O 0.60 49 10.0 434
H 0.35 45 11.0 434
Grid pruning is: on
Number of quadrature shells: 233
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=pbe0 formula=C1H3O1 charge=-1 mult=1 machinejob:we13550
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.021620 -0.000003 -0.000007 -0.001338 0.000000 0.000001
2 O 1.484785 0.000002 0.000002 0.000148 0.000000 0.000000
3 H -1.957463 -0.766171 -1.775514 0.000397 0.000092 0.000213
4 H -1.957467 1.920711 0.224228 0.000397 -0.000230 -0.000027
5 H -1.957469 -1.154552 1.551264 0.000397 0.000139 -0.000186
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 8.42 |
----------------------------------------
| WALL | 0.01 | 8.49 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 2 -115.00975945 -4.1D-05 0.00038 0.00024 0.00483 0.01017 112.2
ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.32633 0.00015
2 Stretch 1 3 1.13684 -0.00038
3 Stretch 1 4 1.13684 -0.00038
4 Stretch 1 5 1.13684 -0.00038
5 Bend 2 1 3 115.82486 -0.00012
6 Bend 2 1 4 115.82462 -0.00012
7 Bend 2 1 5 115.82473 -0.00012
8 Bend 3 1 4 102.43634 0.00014
9 Bend 3 1 5 102.43626 0.00014
10 Bend 4 1 5 102.43614 0.00014
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1H3O1 charge=-1 mult=1 machinejob:we13550
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 18
Alpha electrons : 9
Beta electrons : 9
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 88
number of shells: 40
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 10.0 434
O 0.60 49 10.0 434
H 0.35 45 11.0 434
Grid pruning is: on
Number of quadrature shells: 233
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=C1H3O1 charge=-1 mult=1 machinejob:we13550
Time after variat. SCF: 111.4
Time prior to 1st pass: 111.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62256332
Stack Space remaining (MW): 62.26 62258572
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -115.0097611709 -1.50D+02 2.29D-05 4.66D-06 114.6
d= 0,ls=0.0,diis 2 -115.0097617422 -5.71D-07 2.12D-05 2.03D-06 117.9
d= 0,ls=0.0,diis 3 -115.0097618140 -7.18D-08 1.76D-05 1.18D-06 121.2
d= 0,ls=0.0,diis 4 -115.0097619142 -1.00D-07 5.86D-06 8.51D-08 124.5
Total DFT energy = -115.009761914195
One electron energy = -229.831639520674
Coulomb energy = 95.499754542104
Exchange-Corr. energy = -15.179694640924
Nuclear repulsion energy = 34.501817705299
Numeric. integr. density = 17.999998967881
Total iterative time = 13.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.886784D+01
MO Center= 7.9D-01, 1.0D-06, 1.1D-06, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.552757 2 O s 31 0.464801 2 O s
Vector 2 Occ=2.000000D+00 E=-1.002691D+01
MO Center= -5.4D-01, -1.9D-06, -3.9D-06, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565224 1 C s 2 0.455456 1 C s
Vector 3 Occ=2.000000D+00 E=-7.115233D-01
MO Center= 3.9D-01, 2.6D-07, -2.9D-07, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.480494 2 O s 39 0.301764 2 O s
6 0.217722 1 C s 31 -0.162567 2 O s
Vector 4 Occ=2.000000D+00 E=-4.107166D-01
MO Center= -6.6D-01, -1.8D-06, -3.7D-06, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.384046 1 C s 35 -0.245270 2 O s
39 -0.200713 2 O s
Vector 5 Occ=2.000000D+00 E=-1.913039D-01
MO Center= -5.5D-01, -6.4D-03, -1.9D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.232398 1 C pz 60 -0.220761 3 H s
5 0.157658 1 C pz 8 0.157021 1 C py
Vector 6 Occ=2.000000D+00 E=-1.913035D-01
MO Center= -5.5D-01, 6.4D-03, 1.9D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.232398 1 C py 80 -0.212049 5 H s
70 0.170319 4 H s 4 0.157657 1 C py
9 -0.157021 1 C pz
Vector 7 Occ=2.000000D+00 E=-1.381520D-01
MO Center= 5.7D-01, 1.0D-06, 5.8D-07, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.331521 2 O px 39 0.293564 2 O s
7 -0.243999 1 C px 40 0.231323 2 O px
32 0.226303 2 O px 35 0.186274 2 O s
3 -0.158886 1 C px 11 -0.150210 1 C px
Vector 8 Occ=2.000000D+00 E= 2.725803D-02
MO Center= 3.7D-01, -1.5D-02, -9.4D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.332216 2 O pz 42 0.311351 2 O pz
62 0.307070 3 H s 61 0.259879 3 H s
34 0.225027 2 O pz 37 0.194729 2 O py
72 -0.186329 4 H s 41 0.182498 2 O py
46 0.164493 2 O pz 71 -0.157704 4 H s
Vector 9 Occ=2.000000D+00 E= 2.725824D-02
MO Center= 3.7D-01, 1.5D-02, 9.4D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.332216 2 O py 41 0.311350 2 O py
82 0.284880 5 H s 72 -0.246949 4 H s
81 0.241103 5 H s 33 0.225027 2 O py
71 -0.209009 4 H s 38 -0.194729 2 O pz
42 -0.182498 2 O pz 45 0.164494 2 O py
Vector 10 Occ=0.000000D+00 E= 1.341985D-01
MO Center= -2.1D+00, -6.5D-06, -2.2D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.568790 1 C s 62 -2.285660 3 H s
72 -2.285614 4 H s 82 -2.285604 5 H s
43 -1.300783 2 O s 15 -0.604270 1 C px
61 -0.443768 3 H s 71 -0.443773 4 H s
81 -0.443769 5 H s 44 0.320985 2 O px
Vector 11 Occ=0.000000D+00 E= 1.681415D-01
MO Center= -1.7D+00, -1.3D-01, -1.2D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 4.956158 3 H s 72 -3.129255 4 H s
82 -1.826900 5 H s 17 1.469678 1 C pz
16 0.917207 1 C py 61 -0.609556 3 H s
71 0.384891 4 H s 13 -0.272663 1 C pz
81 0.224706 5 H s 12 -0.170166 1 C py
Vector 12 Occ=0.000000D+00 E= 1.681417D-01
MO Center= -1.7D+00, 1.3D-01, 1.2D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 4.668107 5 H s 72 -3.916187 4 H s
16 1.469660 1 C py 17 -0.917207 1 C pz
62 -0.751924 3 H s 81 -0.574147 5 H s
71 0.481667 4 H s 12 -0.272662 1 C py
13 0.170167 1 C pz
Vector 13 Occ=0.000000D+00 E= 2.084149D-01
MO Center= -3.1D-03, 3.1D-05, 1.3D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.585656 2 O s 15 -2.049650 1 C px
10 -1.204633 1 C s 39 -0.684595 2 O s
62 -0.454896 3 H s 72 -0.454766 4 H s
82 -0.454893 5 H s 44 -0.427660 2 O px
6 0.338795 1 C s 35 0.251503 2 O s
Vector 14 Occ=0.000000D+00 E= 2.618044D-01
MO Center= -5.8D-01, 4.6D-01, -7.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 5.188876 5 H s 17 -3.433506 1 C pz
16 2.736323 1 C py 72 -2.743428 4 H s
62 -2.446181 3 H s 81 0.986229 5 H s
46 0.613872 2 O pz 71 -0.521524 4 H s
45 -0.489224 2 O py 61 -0.465023 3 H s
Vector 15 Occ=0.000000D+00 E= 2.618052D-01
MO Center= -5.8D-01, -4.6D-01, 7.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 4.579822 3 H s 72 -4.408026 4 H s
16 3.433510 1 C py 17 2.736339 1 C pz
61 0.870574 3 H s 71 -0.837803 4 H s
45 -0.613873 2 O py 46 -0.489224 2 O pz
82 -0.171534 5 H s
Vector 16 Occ=0.000000D+00 E= 2.742995D-01
MO Center= -1.7D+00, -5.7D-05, 1.4D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.922956 1 C s 43 -3.456605 2 O s
62 -3.343463 3 H s 72 -3.343655 4 H s
82 -3.344110 5 H s 15 -1.541227 1 C px
61 -1.190398 3 H s 71 -1.190450 4 H s
81 -1.190516 5 H s 44 0.974783 2 O px
Vector 17 Occ=0.000000D+00 E= 3.577435D-01
MO Center= 7.3D-01, 9.5D-06, 4.8D-06, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.885538 1 C s 14 7.263925 1 C s
43 -3.045318 2 O s 44 2.471863 2 O px
61 -2.136411 3 H s 71 -2.136425 4 H s
81 -2.136397 5 H s 6 -1.997584 1 C s
15 -1.240734 1 C px 27 -1.221770 1 C dyy
Vector 18 Occ=0.000000D+00 E= 3.752032D-01
MO Center= -9.8D-01, 3.1D-01, 5.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.588647 4 H s 81 -2.408891 5 H s
72 -2.043779 4 H s 82 1.901853 5 H s
12 -1.838868 1 C py 13 0.661177 1 C pz
45 0.500141 2 O py 70 0.379272 4 H s
80 -0.352939 5 H s 8 -0.316923 1 C py
Vector 19 Occ=0.000000D+00 E= 3.752034D-01
MO Center= -9.8D-01, -3.1D-01, -5.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 2.885353 3 H s 62 -2.277983 3 H s
13 1.838872 1 C pz 81 -1.598328 5 H s
71 -1.286993 4 H s 82 1.261901 5 H s
72 1.016087 4 H s 12 0.661178 1 C py
46 -0.500138 2 O pz 60 0.422746 3 H s
Vector 20 Occ=0.000000D+00 E= 4.350104D-01
MO Center= -1.9D-01, 4.5D-05, 8.9D-05, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.089682 1 C s 61 -3.683877 3 H s
71 -3.684019 4 H s 81 -3.684018 5 H s
10 2.410670 1 C s 62 -1.852070 3 H s
72 -1.851386 4 H s 82 -1.851496 5 H s
11 -1.692335 1 C px 15 -1.581779 1 C px
Vector 21 Occ=0.000000D+00 E= 4.403624D-01
MO Center= 7.6D-01, -8.2D-03, -2.3D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.162734 4 H s 45 2.091887 2 O py
16 -1.948526 1 C py 82 -1.230136 5 H s
62 -0.931860 3 H s 41 -0.657445 2 O py
12 -0.483877 1 C py 70 0.433598 4 H s
71 -0.336349 4 H s 80 -0.246655 5 H s
Vector 22 Occ=0.000000D+00 E= 4.403633D-01
MO Center= 7.6D-01, 8.1D-03, 2.2D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 -2.091893 2 O pz 62 1.958538 3 H s
17 1.948541 1 C pz 82 -1.787013 5 H s
42 0.657444 2 O pz 13 0.483889 1 C pz
60 0.392708 3 H s 80 -0.358259 5 H s
61 -0.305726 3 H s 81 0.277591 5 H s
Vector 23 Occ=0.000000D+00 E= 4.619317D-01
MO Center= 9.0D-02, -1.5D-05, 6.6D-06, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.321002 2 O s 14 -4.831954 1 C s
39 -3.349912 2 O s 10 -2.933887 1 C s
15 -1.205739 1 C px 6 0.972118 1 C s
11 0.928313 1 C px 44 -0.728161 2 O px
61 0.670710 3 H s 71 0.670690 4 H s
Vector 24 Occ=0.000000D+00 E= 5.812491D-01
MO Center= -4.9D-02, -4.7D-06, 2.2D-06, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.910296 1 C s 43 -9.241613 2 O s
10 7.927533 1 C s 11 3.739388 1 C px
44 2.704369 2 O px 62 -1.836650 3 H s
72 -1.836650 4 H s 82 -1.836672 5 H s
40 1.381659 2 O px 6 -1.167563 1 C s
center of mass
--------------
x = 0.18069655 y = -0.00000078 z = -0.00000251
moments of inertia (a.u.)
------------------
11.309768918011 -0.000116446284 -0.000185688908
-0.000116446284 64.025721460528 -0.000007104713
-0.000185688908 -0.000007104713 64.025709489807
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -9.000000 -9.000000 17.000000
1 1 0 0 -0.798466 -0.345065 -0.345065 -0.108336
1 0 1 0 0.000008 0.000013 0.000013 -0.000018
1 0 0 1 0.000001 0.000025 0.000025 -0.000049
2 2 0 0 -16.514199 -25.959727 -25.959727 35.405255
2 1 1 0 -0.000033 -0.000050 -0.000050 0.000067
2 1 0 1 -0.000011 -0.000057 -0.000057 0.000102
2 0 2 0 -13.255129 -9.433051 -9.433051 5.610973
2 0 1 1 0.000006 -0.000000 -0.000000 0.000007
2 0 0 2 -13.255152 -9.433068 -9.433068 5.610984
Line search:
step= 1.00 grad=-3.5D-06 hess= 1.1D-06 energy= -115.009762 mode=accept
new step= 1.00 predicted energy= -115.009762
--------
Step 3
--------
Geometry "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 -0.53967646 -0.00000192 -0.00000393
2 O 8.0000 0.78621385 0.00000103 0.00000108
3 H 1.0000 -1.03632522 -0.40550616 -0.93971523
4 H 1.0000 -1.03632744 1.01656270 0.11867577
5 H 1.0000 -1.03632826 -0.61106270 0.82102818
Atomic Mass
-----------
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 34.5018177053
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.1083358615 -0.0000179332 -0.0000494439
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1H3O1 charge=-1 mult=1 machinejob:we13550
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 18
Alpha electrons : 9
Beta electrons : 9
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 88
number of shells: 40
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 10.0 434
O 0.60 49 10.0 434
H 0.35 45 11.0 434
Grid pruning is: on
Number of quadrature shells: 233
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=C1H3O1 charge=-1 mult=1 machinejob:we13550
Time after variat. SCF: 124.7
Time prior to 1st pass: 124.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62256332
Stack Space remaining (MW): 62.26 62258572
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -115.0097619237 -1.50D+02 6.46D-07 3.01D-09 128.0
d= 0,ls=0.0,diis 2 -115.0097619236 9.21D-11 5.40D-07 3.95D-09 131.4
Total DFT energy = -115.009761923631
One electron energy = -229.830681187445
Coulomb energy = 95.498686372764
Exchange-Corr. energy = -15.179584814249
Nuclear repulsion energy = 34.501817705299
Numeric. integr. density = 17.999998967841
Total iterative time = 6.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.886785D+01
MO Center= 7.9D-01, 1.0D-06, 1.1D-06, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.552757 2 O s 31 0.464801 2 O s
Vector 2 Occ=2.000000D+00 E=-1.002693D+01
MO Center= -5.4D-01, -1.9D-06, -3.9D-06, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565224 1 C s 2 0.455456 1 C s
Vector 3 Occ=2.000000D+00 E=-7.115292D-01
MO Center= 3.9D-01, 2.6D-07, -2.9D-07, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.480491 2 O s 39 0.301761 2 O s
6 0.217726 1 C s 31 -0.162566 2 O s
Vector 4 Occ=2.000000D+00 E=-4.107215D-01
MO Center= -6.6D-01, -1.8D-06, -3.8D-06, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.384048 1 C s 35 -0.245271 2 O s
39 -0.200715 2 O s
Vector 5 Occ=2.000000D+00 E=-1.913091D-01
MO Center= -5.5D-01, -6.3D-03, -1.9D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.232363 1 C pz 60 -0.220750 3 H s
5 0.157634 1 C pz 8 0.157077 1 C py
Vector 6 Occ=2.000000D+00 E=-1.913088D-01
MO Center= -5.5D-01, 6.3D-03, 1.9D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.232364 1 C py 80 -0.212065 5 H s
70 0.170284 4 H s 4 0.157634 1 C py
9 -0.157077 1 C pz
Vector 7 Occ=2.000000D+00 E=-1.381540D-01
MO Center= 5.7D-01, 1.0D-06, 5.9D-07, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.331520 2 O px 39 0.293569 2 O s
7 -0.244000 1 C px 40 0.231322 2 O px
32 0.226302 2 O px 35 0.186280 2 O s
3 -0.158886 1 C px 11 -0.150208 1 C px
Vector 8 Occ=2.000000D+00 E= 2.725611D-02
MO Center= 3.7D-01, -1.5D-02, -9.4D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.332232 2 O pz 42 0.311365 2 O pz
62 0.307079 3 H s 61 0.259879 3 H s
34 0.225038 2 O pz 37 0.194703 2 O py
72 -0.186314 4 H s 41 0.182474 2 O py
46 0.164496 2 O pz 71 -0.157687 4 H s
Vector 9 Occ=2.000000D+00 E= 2.725632D-02
MO Center= 3.7D-01, 1.5D-02, 9.4D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.332232 2 O py 41 0.311365 2 O py
82 0.284877 5 H s 72 -0.246968 4 H s
81 0.241093 5 H s 33 0.225038 2 O py
71 -0.209019 4 H s 38 -0.194703 2 O pz
42 -0.182474 2 O pz 45 0.164497 2 O py
Vector 10 Occ=0.000000D+00 E= 1.341973D-01
MO Center= -2.1D+00, -5.9D-06, -2.3D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.568789 1 C s 62 -2.285658 3 H s
72 -2.285613 4 H s 82 -2.285601 5 H s
43 -1.300782 2 O s 15 -0.604268 1 C px
61 -0.443772 3 H s 71 -0.443777 4 H s
81 -0.443774 5 H s 44 0.320984 2 O px
Vector 11 Occ=0.000000D+00 E= 1.681403D-01
MO Center= -1.7D+00, -9.0D-02, -1.2D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 4.942892 3 H s 72 -3.194279 4 H s
82 -1.748609 5 H s 17 1.454139 1 C pz
16 0.941645 1 C py 61 -0.607922 3 H s
71 0.392887 4 H s 13 -0.269780 1 C pz
81 0.215077 5 H s 12 -0.174700 1 C py
Vector 12 Occ=0.000000D+00 E= 1.681404D-01
MO Center= -1.7D+00, 9.0D-02, 1.2D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 4.697990 5 H s 72 -3.863326 4 H s
16 1.454121 1 C py 17 -0.941646 1 C pz
62 -0.834667 3 H s 81 -0.577821 5 H s
71 0.475164 4 H s 12 -0.269779 1 C py
13 0.174701 1 C pz
Vector 13 Occ=0.000000D+00 E= 2.084149D-01
MO Center= -3.2D-03, 3.1D-05, 1.3D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.585630 2 O s 15 -2.049661 1 C px
10 -1.204602 1 C s 39 -0.684588 2 O s
62 -0.454918 3 H s 72 -0.454789 4 H s
82 -0.454915 5 H s 44 -0.427647 2 O px
6 0.338787 1 C s 35 0.251502 2 O s
Vector 14 Occ=0.000000D+00 E= 2.618037D-01
MO Center= -5.8D-01, 4.6D-01, -7.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 5.188800 5 H s 17 -3.432270 1 C pz
16 2.737875 1 C py 72 -2.745421 4 H s
62 -2.444112 3 H s 81 0.986213 5 H s
46 0.613653 2 O pz 71 -0.521901 4 H s
45 -0.489503 2 O py 61 -0.464629 3 H s
Vector 15 Occ=0.000000D+00 E= 2.618045D-01
MO Center= -5.8D-01, -4.6D-01, 7.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 4.580929 3 H s 72 -4.406787 4 H s
16 3.432274 1 C py 17 2.737891 1 C pz
61 0.870783 3 H s 71 -0.837566 4 H s
45 -0.613654 2 O py 46 -0.489503 2 O pz
82 -0.173879 5 H s
Vector 16 Occ=0.000000D+00 E= 2.742980D-01
MO Center= -1.7D+00, -5.7D-05, 1.4D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.922855 1 C s 43 -3.456597 2 O s
62 -3.343446 3 H s 72 -3.343637 4 H s
82 -3.344092 5 H s 15 -1.541201 1 C px
61 -1.190367 3 H s 71 -1.190419 4 H s
81 -1.190485 5 H s 44 0.974772 2 O px
Vector 17 Occ=0.000000D+00 E= 3.577431D-01
MO Center= 7.3D-01, 9.5D-06, 4.8D-06, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.885567 1 C s 14 7.264195 1 C s
43 -3.045383 2 O s 44 2.471858 2 O px
61 -2.136461 3 H s 71 -2.136475 4 H s
81 -2.136447 5 H s 6 -1.997584 1 C s
15 -1.240748 1 C px 27 -1.221770 1 C dyy
Vector 18 Occ=0.000000D+00 E= 3.752003D-01
MO Center= -9.8D-01, 3.1D-01, 5.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.590750 4 H s 81 -2.406244 5 H s
72 -2.045463 4 H s 82 1.899785 5 H s
12 -1.839937 1 C py 13 0.658142 1 C pz
45 0.500419 2 O py 70 0.379579 4 H s
80 -0.352551 5 H s 8 -0.317113 1 C py
Vector 19 Occ=0.000000D+00 E= 3.752006D-01
MO Center= -9.8D-01, -3.1D-01, -5.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 2.885038 3 H s 62 -2.277762 3 H s
13 1.839941 1 C pz 81 -1.602284 5 H s
71 -1.282722 4 H s 82 1.265039 5 H s
72 1.012726 4 H s 12 0.658143 1 C py
46 -0.500417 2 O pz 60 0.422699 3 H s
Vector 20 Occ=0.000000D+00 E= 4.350096D-01
MO Center= -1.9D-01, 4.5D-05, 8.9D-05, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.089647 1 C s 61 -3.683845 3 H s
71 -3.683987 4 H s 81 -3.683986 5 H s
10 2.410549 1 C s 62 -1.852070 3 H s
72 -1.851387 4 H s 82 -1.851496 5 H s
11 -1.692306 1 C px 15 -1.581778 1 C px
Vector 21 Occ=0.000000D+00 E= 4.403623D-01
MO Center= 7.6D-01, -8.2D-03, -2.3D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.162716 4 H s 45 2.091885 2 O py
16 -1.948510 1 C py 82 -1.230022 5 H s
62 -0.931957 3 H s 41 -0.657442 2 O py
12 -0.483891 1 C py 70 0.433602 4 H s
71 -0.336331 4 H s 80 -0.246636 5 H s
Vector 22 Occ=0.000000D+00 E= 4.403632D-01
MO Center= 7.6D-01, 8.1D-03, 2.2D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 -2.091891 2 O pz 62 1.958462 3 H s
17 1.948525 1 C pz 82 -1.787059 5 H s
42 0.657440 2 O pz 13 0.483903 1 C pz
60 0.392699 3 H s 80 -0.358274 5 H s
61 -0.305700 3 H s 81 0.277585 5 H s
Vector 23 Occ=0.000000D+00 E= 4.619298D-01
MO Center= 9.0D-02, -1.5D-05, 6.6D-06, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.320849 2 O s 14 -4.831827 1 C s
39 -3.349903 2 O s 10 -2.933703 1 C s
15 -1.205741 1 C px 6 0.972079 1 C s
11 0.928361 1 C px 44 -0.728099 2 O px
61 0.670699 3 H s 71 0.670679 4 H s
Vector 24 Occ=0.000000D+00 E= 5.812477D-01
MO Center= -4.9D-02, -4.7D-06, 2.2D-06, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.910288 1 C s 43 -9.241651 2 O s
10 7.927458 1 C s 11 3.739348 1 C px
44 2.704365 2 O px 62 -1.836645 3 H s
72 -1.836645 4 H s 82 -1.836668 5 H s
40 1.381645 2 O px 6 -1.167546 1 C s
center of mass
--------------
x = 0.18069655 y = -0.00000078 z = -0.00000251
moments of inertia (a.u.)
------------------
11.309768918011 -0.000116446284 -0.000185688908
-0.000116446284 64.025721460528 -0.000007104713
-0.000185688908 -0.000007104713 64.025709489807
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -9.000000 -9.000000 17.000000
1 1 0 0 -0.798429 -0.345047 -0.345047 -0.108336
1 0 1 0 0.000007 0.000013 0.000013 -0.000018
1 0 0 1 0.000001 0.000025 0.000025 -0.000049
2 2 0 0 -16.514045 -25.959650 -25.959650 35.405255
2 1 1 0 -0.000033 -0.000050 -0.000050 0.000067
2 1 0 1 -0.000011 -0.000056 -0.000056 0.000102
2 0 2 0 -13.255076 -9.433024 -9.433024 5.610973
2 0 1 1 0.000006 -0.000000 -0.000000 0.000007
2 0 0 2 -13.255098 -9.433041 -9.433041 5.610984
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 18
Alpha electrons : 9
Beta electrons : 9
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 88
number of shells: 40
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 10.0 434
O 0.60 49 10.0 434
H 0.35 45 11.0 434
Grid pruning is: on
Number of quadrature shells: 233
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=pbe0 formula=C1H3O1 charge=-1 mult=1 machinejob:we13550
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.019841 -0.000004 -0.000007 -0.000608 0.000000 0.000000
2 O 1.485729 0.000002 0.000002 0.000151 0.000000 0.000000
3 H -1.958371 -0.766296 -1.775804 0.000152 0.000006 0.000015
4 H -1.958375 1.921025 0.224265 0.000152 -0.000017 -0.000002
5 H -1.958376 -1.154741 1.551518 0.000152 0.000010 -0.000013
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 8.44 |
----------------------------------------
| WALL | 0.01 | 8.44 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 3 -115.00976192 -2.5D-06 0.00015 0.00008 0.00067 0.00178 143.5
ok ok ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.32589 0.00015
2 Stretch 1 3 1.13761 -0.00008
3 Stretch 1 4 1.13761 -0.00008
4 Stretch 1 5 1.13761 -0.00008
5 Bend 2 1 3 115.88568 -0.00006
6 Bend 2 1 4 115.88541 -0.00006
7 Bend 2 1 5 115.88549 -0.00006
8 Bend 3 1 4 102.36305 0.00007
9 Bend 3 1 5 102.36301 0.00007
10 Bend 4 1 5 102.36285 0.00007
----------------------
Optimization converged
----------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 3 -115.00976192 -2.5D-06 0.00015 0.00008 0.00067 0.00178 143.5
ok ok ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.32589 0.00015
2 Stretch 1 3 1.13761 -0.00008
3 Stretch 1 4 1.13761 -0.00008
4 Stretch 1 5 1.13761 -0.00008
5 Bend 2 1 3 115.88568 -0.00006
6 Bend 2 1 4 115.88541 -0.00006
7 Bend 2 1 5 115.88549 -0.00006
8 Bend 3 1 4 102.36305 0.00007
9 Bend 3 1 5 102.36301 0.00007
10 Bend 4 1 5 102.36285 0.00007
Geometry "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 -0.53967646 -0.00000192 -0.00000393
2 O 8.0000 0.78621385 0.00000103 0.00000108
3 H 1.0000 -1.03632522 -0.40550616 -0.93971523
4 H 1.0000 -1.03632744 1.01656270 0.11867577
5 H 1.0000 -1.03632826 -0.61106270 0.82102818
Atomic Mass
-----------
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 34.5018177053
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.1083358615 -0.0000179332 -0.0000494439
Final and change from initial internal coordinates
--------------------------------------------------
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Change
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.32589 0.00131
2 Stretch 1 3 1.13761 0.03434
3 Stretch 1 4 1.13761 0.03435
4 Stretch 1 5 1.13761 0.03435
5 Bend 2 1 3 115.88568 -1.38132
6 Bend 2 1 4 115.88541 -1.38188
7 Bend 2 1 5 115.88549 -1.38180
8 Bend 3 1 4 102.36305 1.69267
9 Bend 3 1 5 102.36301 1.69274
10 Bend 4 1 5 102.36285 1.69199
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 O | 1 C | 2.50557 | 1.32589
3 H | 1 C | 2.14977 | 1.13761
4 H | 1 C | 2.14977 | 1.13761
5 H | 1 C | 2.14977 | 1.13761
------------------------------------------------------------------------------
number of included internuclear distances: 4
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 O | 1 C | 3 H | 115.89
2 O | 1 C | 4 H | 115.89
2 O | 1 C | 5 H | 115.89
3 H | 1 C | 4 H | 102.36
3 H | 1 C | 5 H | 102.36
4 H | 1 C | 5 H | 102.36
------------------------------------------------------------------------------
number of included internuclear angles: 6
==============================================================================
Task times cpu: 142.5s wall: 143.5s
NWChem Input Module
-------------------
NWChem Nuclear Hessian and Frequency Analysis
---------------------------------------------
NWChem Finite-difference Hessian
--------------------------------
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1H3O1 charge=-1 mult=1 machinejob:we13550
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 18
Alpha electrons : 9
Beta electrons : 9
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 88
number of shells: 40
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 10.0 434
O 0.60 49 10.0 434
H 0.35 45 11.0 434
Grid pruning is: on
Number of quadrature shells: 233
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=C1H3O1 charge=-1 mult=1 machinejob:we13550
Time after variat. SCF: 142.7
Time prior to 1st pass: 142.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62256332
Stack Space remaining (MW): 62.26 62258572
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -115.0097619241 -1.50D+02 1.75D-07 2.83D-11 146.0
d= 0,ls=0.0,diis 2 -115.0097619241 1.76D-12 6.52D-08 4.81D-11 149.3
Total DFT energy = -115.009761924085
One electron energy = -229.830543248483
Coulomb energy = 95.498536102718
Exchange-Corr. energy = -15.179572483619
Nuclear repulsion energy = 34.501817705299
Numeric. integr. density = 17.999998967827
Total iterative time = 6.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.886785D+01
MO Center= 7.9D-01, 1.0D-06, 1.1D-06, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.552757 2 O s 31 0.464801 2 O s
Vector 2 Occ=2.000000D+00 E=-1.002693D+01
MO Center= -5.4D-01, -1.9D-06, -3.9D-06, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565224 1 C s 2 0.455456 1 C s
Vector 3 Occ=2.000000D+00 E=-7.115294D-01
MO Center= 3.9D-01, 2.6D-07, -2.9D-07, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.480491 2 O s 39 0.301761 2 O s
6 0.217727 1 C s 31 -0.162566 2 O s
Vector 4 Occ=2.000000D+00 E=-4.107221D-01
MO Center= -6.6D-01, -1.8D-06, -3.8D-06, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.384048 1 C s 35 -0.245271 2 O s
39 -0.200715 2 O s
Vector 5 Occ=2.000000D+00 E=-1.913096D-01
MO Center= -5.5D-01, -6.3D-03, -1.9D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.232376 1 C pz 60 -0.220753 3 H s
5 0.157642 1 C pz 8 0.157059 1 C py
Vector 6 Occ=2.000000D+00 E=-1.913092D-01
MO Center= -5.5D-01, 6.3D-03, 1.9D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.232376 1 C py 80 -0.212060 5 H s
70 0.170295 4 H s 4 0.157642 1 C py
9 -0.157059 1 C pz
Vector 7 Occ=2.000000D+00 E=-1.381546D-01
MO Center= 5.7D-01, 1.0D-06, 5.9D-07, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.331520 2 O px 39 0.293569 2 O s
7 -0.244000 1 C px 40 0.231323 2 O px
32 0.226302 2 O px 35 0.186280 2 O s
3 -0.158886 1 C px 11 -0.150208 1 C px
Vector 8 Occ=2.000000D+00 E= 2.725582D-02
MO Center= 3.7D-01, -1.5D-02, -9.4D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.332273 2 O pz 42 0.311404 2 O pz
62 0.307090 3 H s 61 0.259885 3 H s
34 0.225066 2 O pz 37 0.194633 2 O py
72 -0.186263 4 H s 41 0.182408 2 O py
46 0.164516 2 O pz 71 -0.157642 4 H s
Vector 9 Occ=2.000000D+00 E= 2.725603D-02
MO Center= 3.7D-01, 1.5D-02, 9.4D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.332273 2 O py 41 0.311404 2 O py
82 0.284853 5 H s 72 -0.247010 4 H s
81 0.241071 5 H s 33 0.225066 2 O py
71 -0.209052 4 H s 38 -0.194633 2 O pz
42 -0.182408 2 O pz 45 0.164518 2 O py
Vector 10 Occ=0.000000D+00 E= 1.341971D-01
MO Center= -2.1D+00, -5.8D-06, -2.2D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.568797 1 C s 62 -2.285660 3 H s
72 -2.285615 4 H s 82 -2.285603 5 H s
43 -1.300782 2 O s 15 -0.604270 1 C px
61 -0.443774 3 H s 71 -0.443778 4 H s
81 -0.443775 5 H s 44 0.320985 2 O px
Vector 11 Occ=0.000000D+00 E= 1.681400D-01
MO Center= -1.7D+00, -8.1D-02, -1.2D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 4.940008 3 H s 72 -3.207481 4 H s
82 -1.732523 5 H s 17 1.450908 1 C pz
16 0.946616 1 C py 61 -0.607568 3 H s
71 0.394511 4 H s 13 -0.269181 1 C pz
81 0.213098 5 H s 12 -0.175623 1 C py
Vector 12 Occ=0.000000D+00 E= 1.681402D-01
MO Center= -1.7D+00, 8.1D-02, 1.2D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 4.703947 5 H s 72 -3.852374 4 H s
16 1.450891 1 C py 17 -0.946617 1 C pz
62 -0.851577 3 H s 81 -0.578554 5 H s
71 0.473818 4 H s 12 -0.269180 1 C py
13 0.175624 1 C pz
Vector 13 Occ=0.000000D+00 E= 2.084148D-01
MO Center= -3.2D-03, 3.1D-05, 1.3D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.585634 2 O s 15 -2.049659 1 C px
10 -1.204606 1 C s 39 -0.684588 2 O s
62 -0.454914 3 H s 72 -0.454785 4 H s
82 -0.454911 5 H s 44 -0.427650 2 O px
6 0.338788 1 C s 35 0.251502 2 O s
Vector 14 Occ=0.000000D+00 E= 2.618036D-01
MO Center= -5.8D-01, 4.6D-01, -7.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 5.188777 5 H s 17 -3.431919 1 C pz
16 2.738315 1 C py 72 -2.745986 4 H s
62 -2.443525 3 H s 81 0.986208 5 H s
46 0.613590 2 O pz 71 -0.522009 4 H s
45 -0.489582 2 O py 61 -0.464517 3 H s
Vector 15 Occ=0.000000D+00 E= 2.618044D-01
MO Center= -5.8D-01, -4.6D-01, 7.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 4.581242 3 H s 72 -4.406435 4 H s
16 3.431922 1 C py 17 2.738331 1 C pz
61 0.870842 3 H s 71 -0.837498 4 H s
45 -0.613591 2 O py 46 -0.489582 2 O pz
82 -0.174545 5 H s
Vector 16 Occ=0.000000D+00 E= 2.742978D-01
MO Center= -1.7D+00, -5.7D-05, 1.4D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.922842 1 C s 43 -3.456591 2 O s
62 -3.343444 3 H s 72 -3.343635 4 H s
82 -3.344090 5 H s 15 -1.541202 1 C px
61 -1.190364 3 H s 71 -1.190416 4 H s
81 -1.190482 5 H s 44 0.974771 2 O px
Vector 17 Occ=0.000000D+00 E= 3.577428D-01
MO Center= 7.3D-01, 9.5D-06, 4.8D-06, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.885556 1 C s 14 7.264181 1 C s
43 -3.045379 2 O s 44 2.471859 2 O px
61 -2.136455 3 H s 71 -2.136469 4 H s
81 -2.136442 5 H s 6 -1.997582 1 C s
15 -1.240748 1 C px 27 -1.221769 1 C dyy
Vector 18 Occ=0.000000D+00 E= 3.752000D-01
MO Center= -9.8D-01, 3.1D-01, 5.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.590870 4 H s 81 -2.406091 5 H s
72 -2.045556 4 H s 82 1.899663 5 H s
12 -1.839999 1 C py 13 0.657968 1 C pz
45 0.500437 2 O py 70 0.379597 4 H s
80 -0.352529 5 H s 8 -0.317124 1 C py
Vector 19 Occ=0.000000D+00 E= 3.752003D-01
MO Center= -9.8D-01, -3.1D-01, -5.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 2.885019 3 H s 62 -2.277745 3 H s
13 1.840002 1 C pz 81 -1.602511 5 H s
71 -1.282477 4 H s 82 1.265217 5 H s
72 1.012532 4 H s 12 0.657969 1 C py
46 -0.500434 2 O pz 60 0.422697 3 H s
Vector 20 Occ=0.000000D+00 E= 4.350094D-01
MO Center= -1.9D-01, 4.5D-05, 8.9D-05, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.089673 1 C s 61 -3.683849 3 H s
71 -3.683991 4 H s 81 -3.683990 5 H s
10 2.410564 1 C s 62 -1.852074 3 H s
72 -1.851391 4 H s 82 -1.851500 5 H s
11 -1.692308 1 C px 15 -1.581777 1 C px
Vector 21 Occ=0.000000D+00 E= 4.403621D-01
MO Center= 7.6D-01, -8.2D-03, -2.3D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.162718 4 H s 45 2.091884 2 O py
16 -1.948510 1 C py 82 -1.230012 5 H s
62 -0.931968 3 H s 41 -0.657441 2 O py
12 -0.483890 1 C py 70 0.433602 4 H s
71 -0.336332 4 H s 80 -0.246634 5 H s
Vector 22 Occ=0.000000D+00 E= 4.403630D-01
MO Center= 7.6D-01, 8.1D-03, 2.2D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 -2.091890 2 O pz 62 1.958458 3 H s
17 1.948525 1 C pz 82 -1.787067 5 H s
42 0.657440 2 O pz 13 0.483902 1 C pz
60 0.392698 3 H s 80 -0.358275 5 H s
61 -0.305700 3 H s 81 0.277587 5 H s
Vector 23 Occ=0.000000D+00 E= 4.619296D-01
MO Center= 9.0D-02, -1.5D-05, 6.6D-06, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.320855 2 O s 14 -4.831812 1 C s
39 -3.349902 2 O s 10 -2.933705 1 C s
15 -1.205744 1 C px 6 0.972081 1 C s
11 0.928355 1 C px 44 -0.728106 2 O px
61 0.670692 3 H s 71 0.670671 4 H s
Vector 24 Occ=0.000000D+00 E= 5.812474D-01
MO Center= -4.9D-02, -4.7D-06, 2.2D-06, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.910288 1 C s 43 -9.241649 2 O s
10 7.927460 1 C s 11 3.739346 1 C px
44 2.704365 2 O px 62 -1.836645 3 H s
72 -1.836645 4 H s 82 -1.836668 5 H s
40 1.381645 2 O px 6 -1.167546 1 C s
center of mass
--------------
x = 0.18069655 y = -0.00000078 z = -0.00000251
moments of inertia (a.u.)
------------------
11.309768918011 -0.000116446284 -0.000185688908
-0.000116446284 64.025721460528 -0.000007104713
-0.000185688908 -0.000007104713 64.025709489807
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -9.000000 -9.000000 17.000000
1 1 0 0 -0.798427 -0.345046 -0.345046 -0.108336
1 0 1 0 0.000007 0.000013 0.000013 -0.000018
1 0 0 1 0.000001 0.000025 0.000025 -0.000049
2 2 0 0 -16.514044 -25.959650 -25.959650 35.405255
2 1 1 0 -0.000033 -0.000050 -0.000050 0.000067
2 1 0 1 -0.000011 -0.000056 -0.000056 0.000102
2 0 2 0 -13.255077 -9.433025 -9.433025 5.610973
2 0 1 1 0.000006 -0.000000 -0.000000 0.000007
2 0 0 2 -13.255099 -9.433042 -9.433042 5.610984
Saving state for dft with suffix hess
/home/bylaska/SNWC/tntjob_53854/dft-pbe0-C1H3O1-53854.movecs
initial hessian
zero matrix
atom: 1 xyz: 1(+) wall time: 150.4 date: Wed Jun 15 09:24:03 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1H3O1 charge=-1 mult=1 machinejob:we13550
Caching 1-el integrals
Time after variat. SCF: 149.5
Time prior to 1st pass: 149.5
Total DFT energy = -115.009744185821
One electron energy = -229.936299224021
Coulomb energy = 95.545020301484
Exchange-Corr. energy = -15.180006005332
Nuclear repulsion energy = 34.561540742047
Numeric. integr. density = 17.999998707126
Total iterative time = 16.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.009841 -0.000004 -0.000007 0.004193 -0.000000 -0.000000
2 O 1.485729 0.000002 0.000002 0.000000 0.000000 0.000000
3 H -1.958371 -0.766296 -1.775804 0.000000 0.000000 0.000000
4 H -1.958375 1.921025 0.224265 0.000000 0.000000 0.000000
5 H -1.958376 -1.154741 1.551518 0.000000 0.000000 0.000000
atom: 1 xyz: 1(-) wall time: 177.2 date: Wed Jun 15 09:24:30 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1H3O1 charge=-1 mult=1 machinejob:we13550
Caching 1-el integrals
Time after variat. SCF: 176.3
Time prior to 1st pass: 176.3
Total DFT energy = -115.009732379896
One electron energy = -229.725477268616
Coulomb energy = 95.452274768743
Exchange-Corr. energy = -15.179157288289
Nuclear repulsion energy = 34.442627408266
Numeric. integr. density = 17.999999235225
Total iterative time = 16.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.029841 -0.000004 -0.000007 -0.005283 0.000000 0.000000
2 O 1.485729 0.000002 0.000002 0.000000 0.000000 0.000000
3 H -1.958371 -0.766296 -1.775804 0.000000 0.000000 0.000000
4 H -1.958375 1.921025 0.224265 0.000000 0.000000 0.000000
5 H -1.958376 -1.154741 1.551518 0.000000 0.000000 0.000000
atom: 1 xyz: 2(+) wall time: 204.0 date: Wed Jun 15 09:24:57 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1H3O1 charge=-1 mult=1 machinejob:we13550
Caching 1-el integrals
Time after variat. SCF: 203.1
Time prior to 1st pass: 203.1
Total DFT energy = -115.009741879578
One electron energy = -229.829748103701
Coulomb energy = 95.497830540187
Exchange-Corr. energy = -15.179509378158
Nuclear repulsion energy = 34.501685062094
Numeric. integr. density = 17.999998992437
Total iterative time = 13.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.019841 0.009996 -0.000007 -0.000632 0.004030 0.000012
2 O 1.485729 0.000002 0.000002 0.000000 0.000000 0.000000
3 H -1.958371 -0.766296 -1.775804 0.000000 0.000000 0.000000
4 H -1.958375 1.921025 0.224265 0.000000 0.000000 0.000000
5 H -1.958376 -1.154741 1.551518 0.000000 0.000000 0.000000
atom: 1 xyz: 2(-) wall time: 227.5 date: Wed Jun 15 09:25:20 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1H3O1 charge=-1 mult=1 machinejob:we13550
Caching 1-el integrals
Time after variat. SCF: 226.6
Time prior to 1st pass: 226.6
Total DFT energy = -115.009742103976
One electron energy = -229.829746345740
Coulomb energy = 95.497829566347
Exchange-Corr. energy = -15.179509310345
Nuclear repulsion energy = 34.501683985761
Numeric. integr. density = 17.999998961031
Total iterative time = 12.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.019841 -0.010004 -0.000007 -0.000631 -0.003963 0.000012
2 O 1.485729 0.000002 0.000002 0.000000 0.000000 0.000000
3 H -1.958371 -0.766296 -1.775804 0.000000 0.000000 0.000000
4 H -1.958375 1.921025 0.224265 0.000000 0.000000 0.000000
5 H -1.958376 -1.154741 1.551518 0.000000 0.000000 0.000000
atom: 1 xyz: 3(+) wall time: 250.8 date: Wed Jun 15 09:25:43 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1H3O1 charge=-1 mult=1 machinejob:we13550
Caching 1-el integrals
Time after variat. SCF: 249.8
Time prior to 1st pass: 249.8
Total DFT energy = -115.009742032113
One electron energy = -229.829748137380
Coulomb energy = 95.497830835973
Exchange-Corr. energy = -15.179509408087
Nuclear repulsion energy = 34.501684677381
Numeric. integr. density = 17.999998932373
Total iterative time = 13.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.019841 -0.000004 0.009993 -0.000632 -0.000033 0.003985
2 O 1.485729 0.000002 0.000002 0.000000 0.000000 0.000000
3 H -1.958371 -0.766296 -1.775804 0.000000 0.000000 0.000000
4 H -1.958375 1.921025 0.224265 0.000000 0.000000 0.000000
5 H -1.958376 -1.154741 1.551518 0.000000 0.000000 0.000000
atom: 1 xyz: 3(-) wall time: 274.3 date: Wed Jun 15 09:26:07 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1H3O1 charge=-1 mult=1 machinejob:we13550
Caching 1-el integrals
Time after variat. SCF: 273.3
Time prior to 1st pass: 273.3
Total DFT energy = -115.009741954587
One electron energy = -229.829745178183
Coulomb energy = 95.497828002591
Exchange-Corr. energy = -15.179509149769
Nuclear repulsion energy = 34.501684370774
Numeric. integr. density = 17.999999018554
Total iterative time = 13.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.019841 -0.000004 -0.010007 -0.000632 -0.000034 -0.004009
2 O 1.485729 0.000002 0.000002 0.000000 0.000000 0.000000
3 H -1.958371 -0.766296 -1.775804 0.000000 0.000000 0.000000
4 H -1.958375 1.921025 0.224265 0.000000 0.000000 0.000000
5 H -1.958376 -1.154741 1.551518 0.000000 0.000000 0.000000
atom: 2 xyz: 1(+) wall time: 298.1 date: Wed Jun 15 09:26:31 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1H3O1 charge=-1 mult=1 machinejob:we13550
Caching 1-el integrals
Time after variat. SCF: 296.9
Time prior to 1st pass: 296.9
Total DFT energy = -115.009739056317
One electron energy = -229.659100126630
Coulomb energy = 95.413400382264
Exchange-Corr. energy = -15.176314822910
Nuclear repulsion energy = 34.412275510959
Numeric. integr. density = 17.999999131046
Total iterative time = 16.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.019841 -0.000004 -0.000007 -0.003620 0.000000 0.000000
2 O 1.495729 0.000002 0.000002 0.004407 0.000000 0.000000
3 H -1.958371 -0.766296 -1.775804 0.000000 0.000000 0.000000
4 H -1.958375 1.921025 0.224265 0.000000 0.000000 0.000000
5 H -1.958376 -1.154741 1.551518 0.000000 0.000000 0.000000
atom: 2 xyz: 1(-) wall time: 326.1 date: Wed Jun 15 09:26:59 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1H3O1 charge=-1 mult=1 machinejob:we13550
Caching 1-el integrals
Time after variat. SCF: 324.8
Time prior to 1st pass: 324.8
Total DFT energy = -115.009741521608
One electron energy = -230.003025174067
Coulomb energy = 95.584126150571
Exchange-Corr. energy = -15.182862595069
Nuclear repulsion energy = 34.592020096956
Numeric. integr. density = 17.999998807021
Total iterative time = 16.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.019841 -0.000004 -0.000007 0.002534 0.000000 0.000000
2 O 1.475729 0.000002 0.000002 -0.004251 0.000000 0.000000
3 H -1.958371 -0.766296 -1.775804 0.000000 0.000000 0.000000
4 H -1.958375 1.921025 0.224265 0.000000 0.000000 0.000000
5 H -1.958376 -1.154741 1.551518 0.000000 0.000000 0.000000
atom: 2 xyz: 2(+) wall time: 354.1 date: Wed Jun 15 09:27:27 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1H3O1 charge=-1 mult=1 machinejob:we13550
Caching 1-el integrals
Time after variat. SCF: 352.5
Time prior to 1st pass: 352.5
Total DFT energy = -115.009759641721
One electron energy = -229.830379234974
Coulomb energy = 95.498552472550
Exchange-Corr. energy = -15.179585361346
Nuclear repulsion energy = 34.501652482049
Numeric. integr. density = 17.999999800930
Total iterative time = 10.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.019841 -0.000004 -0.000007 -0.000618 -0.000777 -0.000000
2 O 1.485729 0.010002 0.000002 0.000159 0.000488 -0.000000
3 H -1.958371 -0.766296 -1.775804 0.000000 0.000000 0.000000
4 H -1.958375 1.921025 0.224265 0.000000 0.000000 0.000000
5 H -1.958376 -1.154741 1.551518 0.000000 0.000000 0.000000
atom: 2 xyz: 2(-) wall time: 375.2 date: Wed Jun 15 09:27:48 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1H3O1 charge=-1 mult=1 machinejob:we13550
Caching 1-el integrals
Time after variat. SCF: 373.5
Time prior to 1st pass: 373.5
Total DFT energy = -115.009759632386
One electron energy = -229.830380954253
Coulomb energy = 95.498553976334
Exchange-Corr. energy = -15.179585492900
Nuclear repulsion energy = 34.501652838433
Numeric. integr. density = 17.999999676942
Total iterative time = 10.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.019841 -0.000004 -0.000007 -0.000618 0.000777 -0.000000
2 O 1.485729 -0.009998 0.000002 0.000159 -0.000486 -0.000000
3 H -1.958371 -0.766296 -1.775804 0.000000 0.000000 0.000000
4 H -1.958375 1.921025 0.224265 0.000000 0.000000 0.000000
5 H -1.958376 -1.154741 1.551518 0.000000 0.000000 0.000000
atom: 2 xyz: 3(+) wall time: 396.4 date: Wed Jun 15 09:28:09 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1H3O1 charge=-1 mult=1 machinejob:we13550
Caching 1-el integrals
Time after variat. SCF: 394.8
Time prior to 1st pass: 394.8
Total DFT energy = -115.009759328031
One electron energy = -229.830375728757
Coulomb energy = 95.498548744979
Exchange-Corr. energy = -15.179584683865
Nuclear repulsion energy = 34.501652339611
Numeric. integr. density = 17.999998223589
Total iterative time = 10.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.019841 -0.000004 -0.000007 -0.000619 -0.000001 -0.000778
2 O 1.485729 0.000002 0.010002 0.000159 -0.000000 0.000487
3 H -1.958371 -0.766296 -1.775804 0.000000 0.000000 0.000000
4 H -1.958375 1.921025 0.224265 0.000000 0.000000 0.000000
5 H -1.958376 -1.154741 1.551518 0.000000 0.000000 0.000000
atom: 2 xyz: 3(-) wall time: 417.6 date: Wed Jun 15 09:28:30 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1H3O1 charge=-1 mult=1 machinejob:we13550
Caching 1-el integrals
Time after variat. SCF: 416.0
Time prior to 1st pass: 416.0
Total DFT energy = -115.009759343547
One electron energy = -229.830375549413
Coulomb energy = 95.498547783320
Exchange-Corr. energy = -15.179584558295
Nuclear repulsion energy = 34.501652980842
Numeric. integr. density = 17.999998238414
Total iterative time = 9.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.019841 -0.000004 -0.000007 -0.000619 -0.000001 0.000775
2 O 1.485729 0.000002 -0.009998 0.000159 -0.000000 -0.000487
3 H -1.958371 -0.766296 -1.775804 0.000000 0.000000 0.000000
4 H -1.958375 1.921025 0.224265 0.000000 0.000000 0.000000
5 H -1.958376 -1.154741 1.551518 0.000000 0.000000 0.000000
atom: 3 xyz: 1(+) wall time: 438.7 date: Wed Jun 15 09:28:51 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1H3O1 charge=-1 mult=1 machinejob:we13550
Caching 1-el integrals
Time after variat. SCF: 437.0
Time prior to 1st pass: 437.0
Total DFT energy = -115.009756229965
One electron energy = -229.850986292097
Coulomb energy = 95.509621097093
Exchange-Corr. energy = -15.180339968237
Nuclear repulsion energy = 34.511948933275
Numeric. integr. density = 17.999998969992
Total iterative time = 13.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.019841 -0.000004 -0.000007 -0.001157 -0.000149 -0.000345
2 O 1.485729 0.000002 0.000002 -0.000273 -0.000129 -0.000298
3 H -1.948371 -0.766296 -1.775804 0.000982 0.000255 0.000590
4 H -1.958375 1.921025 0.224265 0.000000 0.000000 0.000000
5 H -1.958376 -1.154741 1.551518 0.000000 0.000000 0.000000
atom: 3 xyz: 1(-) wall time: 463.2 date: Wed Jun 15 09:29:16 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1H3O1 charge=-1 mult=1 machinejob:we13550
Caching 1-el integrals
Time after variat. SCF: 461.5
Time prior to 1st pass: 461.5
Total DFT energy = -115.009759332630
One electron energy = -229.810045270850
Coulomb energy = 95.487415680258
Exchange-Corr. energy = -15.178801663326
Nuclear repulsion energy = 34.491671921288
Numeric. integr. density = 17.999998970371
Total iterative time = 13.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.019841 -0.000004 -0.000007 -0.000059 0.000144 0.000335
2 O 1.485729 0.000002 0.000002 0.000575 0.000128 0.000297
3 H -1.968371 -0.766296 -1.775804 -0.000676 -0.000238 -0.000551
4 H -1.958375 1.921025 0.224265 0.000000 0.000000 0.000000
5 H -1.958376 -1.154741 1.551518 0.000000 0.000000 0.000000
atom: 3 xyz: 2(+) wall time: 487.6 date: Wed Jun 15 09:29:40 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1H3O1 charge=-1 mult=1 machinejob:we13550
Caching 1-el integrals
Time after variat. SCF: 485.8
Time prior to 1st pass: 485.8
Total DFT energy = -115.009758404900
One electron energy = -229.842205688359
Coulomb energy = 95.504579390050
Exchange-Corr. energy = -15.180159200809
Nuclear repulsion energy = 34.508027094217
Numeric. integr. density = 17.999998979638
Total iterative time = 10.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.019841 -0.000004 -0.000007 -0.000741 -0.000640 -0.000459
2 O 1.485729 0.000002 0.000002 0.000032 0.000085 0.000012
3 H -1.958371 -0.756296 -1.775804 0.000402 0.000687 0.000598
4 H -1.958375 1.921025 0.224265 0.000000 0.000000 0.000000
5 H -1.958376 -1.154741 1.551518 0.000000 0.000000 0.000000
atom: 3 xyz: 2(-) wall time: 508.8 date: Wed Jun 15 09:30:01 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1H3O1 charge=-1 mult=1 machinejob:we13550
Caching 1-el integrals
Time after variat. SCF: 507.0
Time prior to 1st pass: 507.0
Total DFT energy = -115.009758548772
One electron energy = -229.818794817036
Coulomb energy = 95.492460045662
Exchange-Corr. energy = -15.178983129584
Nuclear repulsion energy = 34.495559352186
Numeric. integr. density = 17.999998958576
Total iterative time = 10.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.019841 -0.000004 -0.000007 -0.000482 0.000644 0.000454
2 O 1.485729 0.000002 0.000002 0.000274 -0.000085 -0.000011
3 H -1.958371 -0.776296 -1.775804 -0.000094 -0.000677 -0.000562
4 H -1.958375 1.921025 0.224265 0.000000 0.000000 0.000000
5 H -1.958376 -1.154741 1.551518 0.000000 0.000000 0.000000
atom: 3 xyz: 3(+) wall time: 530.1 date: Wed Jun 15 09:30:23 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1H3O1 charge=-1 mult=1 machinejob:we13550
Caching 1-el integrals
Time after variat. SCF: 528.2
Time prior to 1st pass: 528.2
Total DFT energy = -115.009752816090
One electron energy = -229.859853413693
Coulomb energy = 95.514894487574
Exchange-Corr. energy = -15.181089987617
Nuclear repulsion energy = 34.516296097647
Numeric. integr. density = 17.999999055603
Total iterative time = 13.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.019841 -0.000004 -0.000007 -0.000906 -0.000472 -0.001528
2 O 1.485729 0.000002 0.000002 -0.000123 0.000013 0.000110
3 H -1.958371 -0.766296 -1.765804 0.000733 0.000598 0.001812
4 H -1.958375 1.921025 0.224265 0.000000 0.000000 0.000000
5 H -1.958376 -1.154741 1.551518 0.000000 0.000000 0.000000
atom: 3 xyz: 3(-) wall time: 554.9 date: Wed Jun 15 09:30:47 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1H3O1 charge=-1 mult=1 machinejob:we13550
Caching 1-el integrals
Time after variat. SCF: 552.8
Time prior to 1st pass: 552.8
Total DFT energy = -115.009753314593
One electron energy = -229.801256100970
Coulomb energy = 95.482158015076
Exchange-Corr. energy = -15.178058061021
Nuclear repulsion energy = 34.487402832322
Numeric. integr. density = 17.999998891169
Total iterative time = 13.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.019841 -0.000004 -0.000007 -0.000341 0.000447 0.001486
2 O 1.485729 0.000002 0.000002 0.000431 -0.000012 -0.000108
3 H -1.958371 -0.766296 -1.785804 -0.000402 -0.000563 -0.001740
4 H -1.958375 1.921025 0.224265 0.000000 0.000000 0.000000
5 H -1.958376 -1.154741 1.551518 0.000000 0.000000 0.000000
atom: 4 xyz: 1(+) wall time: 579.5 date: Wed Jun 15 09:31:12 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1H3O1 charge=-1 mult=1 machinejob:we13550
Caching 1-el integrals
Time after variat. SCF: 577.3
Time prior to 1st pass: 577.3
Total DFT energy = -115.009756231770
One electron energy = -229.850986338740
Coulomb energy = 95.509621083029
Exchange-Corr. energy = -15.180339966332
Nuclear repulsion energy = 34.511948990273
Numeric. integr. density = 17.999999036724
Total iterative time = 13.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.019841 -0.000004 -0.000007 -0.001157 0.000373 0.000044
2 O 1.485729 0.000002 0.000002 -0.000273 0.000323 0.000038
3 H -1.958371 -0.766296 -1.775804 0.000224 -0.000033 0.000031
4 H -1.948375 1.921025 0.224265 0.000982 -0.000639 -0.000075
5 H -1.958376 -1.154741 1.551518 0.000000 0.000000 0.000000
atom: 4 xyz: 1(-) wall time: 603.9 date: Wed Jun 15 09:31:36 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1H3O1 charge=-1 mult=1 machinejob:we13550
Caching 1-el integrals
Time after variat. SCF: 601.7
Time prior to 1st pass: 601.7
Total DFT energy = -115.009759330305
One electron energy = -229.810045229424
Coulomb energy = 95.487415699087
Exchange-Corr. energy = -15.178801664796
Nuclear repulsion energy = 34.491671864828
Numeric. integr. density = 17.999998901327
Total iterative time = 13.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.019841 -0.000004 -0.000007 -0.000059 -0.000362 -0.000042
2 O 1.485729 0.000002 0.000002 0.000575 -0.000321 -0.000037
3 H -1.958371 -0.766296 -1.775804 0.000080 0.000044 -0.000002
4 H -1.968375 1.921025 0.224265 -0.000676 0.000596 0.000069
5 H -1.958376 -1.154741 1.551518 0.000000 0.000000 0.000000
atom: 4 xyz: 2(+) wall time: 628.4 date: Wed Jun 15 09:32:01 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1H3O1 charge=-1 mult=1 machinejob:we13550
Caching 1-el integrals
Time after variat. SCF: 626.2
Time prior to 1st pass: 626.2
Total DFT energy = -115.009752209810
One electron energy = -229.798875867342
Coulomb energy = 95.480825667451
Exchange-Corr. energy = -15.177935034105
Nuclear repulsion energy = 34.486233024186
Numeric. integr. density = 17.999998909816
Total iterative time = 13.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.019841 -0.000004 -0.000007 -0.000320 -0.001660 -0.000141
2 O 1.485729 0.000002 0.000002 0.000454 0.000113 0.000004
3 H -1.958371 -0.766296 -1.775804 0.000152 -0.000172 -0.000054
4 H -1.958375 1.931025 0.224265 -0.000446 0.001961 0.000178
5 H -1.958376 -1.154741 1.551518 0.000000 0.000000 0.000000
atom: 4 xyz: 2(-) wall time: 652.8 date: Wed Jun 15 09:32:25 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1H3O1 charge=-1 mult=1 machinejob:we13550
Caching 1-el integrals
Time after variat. SCF: 650.6
Time prior to 1st pass: 650.6
Total DFT energy = -115.009751633876
One electron energy = -229.862265053425
Coulomb energy = 95.516239087437
Exchange-Corr. energy = -15.181215107650
Nuclear repulsion energy = 34.517489439762
Numeric. integr. density = 17.999999035784
Total iterative time = 13.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.019841 -0.000004 -0.000007 -0.000932 0.001716 0.000150
2 O 1.485729 0.000002 0.000002 -0.000146 -0.000114 -0.000004
3 H -1.958371 -0.766296 -1.775804 0.000153 0.000185 0.000085
4 H -1.958375 1.911025 0.224265 0.000782 -0.002050 -0.000190
5 H -1.958376 -1.154741 1.551518 0.000000 0.000000 0.000000
atom: 4 xyz: 3(+) wall time: 677.5 date: Wed Jun 15 09:32:50 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1H3O1 charge=-1 mult=1 machinejob:we13550
Caching 1-el integrals
Time after variat. SCF: 675.2
Time prior to 1st pass: 675.2
Total DFT energy = -115.009759688443
One electron energy = -229.827101435140
Coulomb energy = 95.496786371271
Exchange-Corr. energy = -15.179401625230
Nuclear repulsion energy = 34.499957000655
Numeric. integr. density = 17.999999019524
Total iterative time = 10.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.019841 -0.000004 -0.000007 -0.000570 -0.000147 -0.000463
2 O 1.485729 0.000002 0.000002 0.000190 0.000004 0.000081
3 H -1.958371 -0.766296 -1.775804 0.000194 -0.000277 -0.000058
4 H -1.958375 1.921025 0.234265 0.000078 0.000170 0.000451
5 H -1.958376 -1.154741 1.551518 0.000000 0.000000 0.000000
atom: 4 xyz: 3(-) wall time: 698.7 date: Wed Jun 15 09:33:11 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1H3O1 charge=-1 mult=1 machinejob:we13550
Caching 1-el integrals
Time after variat. SCF: 696.4
Time prior to 1st pass: 696.4
Total DFT energy = -115.009759642105
One electron energy = -229.833869419292
Coulomb energy = 95.500242374753
Exchange-Corr. energy = -15.179738510542
Nuclear repulsion energy = 34.503605912976
Numeric. integr. density = 17.999998913026
Total iterative time = 10.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.019841 -0.000004 -0.000007 -0.000647 0.000142 0.000460
2 O 1.485729 0.000002 0.000002 0.000116 -0.000004 -0.000080
3 H -1.958371 -0.766296 -1.775804 0.000111 0.000290 0.000088
4 H -1.958375 1.921025 0.214265 0.000224 -0.000198 -0.000454
5 H -1.958376 -1.154741 1.551518 0.000000 0.000000 0.000000
atom: 5 xyz: 1(+) wall time: 719.9 date: Wed Jun 15 09:33:32 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1H3O1 charge=-1 mult=1 machinejob:we13550
Caching 1-el integrals
Time after variat. SCF: 717.5
Time prior to 1st pass: 717.5
Total DFT energy = -115.009756233094
One electron energy = -229.850986424993
Coulomb energy = 95.509621186275
Exchange-Corr. energy = -15.180339979352
Nuclear repulsion energy = 34.511948984976
Numeric. integr. density = 17.999999003306
Total iterative time = 13.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.019841 -0.000004 -0.000007 -0.001157 -0.000224 0.000302
2 O 1.485729 0.000002 0.000002 -0.000273 -0.000194 0.000261
3 H -1.958371 -0.766296 -1.775804 0.000224 0.000045 -0.000003
4 H -1.958375 1.921025 0.224265 0.000224 -0.000011 -0.000044
5 H -1.948376 -1.154741 1.551518 0.000982 0.000384 -0.000516
atom: 5 xyz: 1(-) wall time: 744.2 date: Wed Jun 15 09:33:57 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1H3O1 charge=-1 mult=1 machinejob:we13550
Caching 1-el integrals
Time after variat. SCF: 741.9
Time prior to 1st pass: 741.9
Total DFT energy = -115.009759328179
One electron energy = -229.810045144922
Coulomb energy = 95.487415597955
Exchange-Corr. energy = -15.178801651405
Nuclear repulsion energy = 34.491671870193
Numeric. integr. density = 17.999998934376
Total iterative time = 13.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.019841 -0.000004 -0.000007 -0.000059 0.000218 -0.000292
2 O 1.485729 0.000002 0.000002 0.000575 0.000193 -0.000259
3 H -1.958371 -0.766296 -1.775804 0.000080 -0.000032 0.000031
4 H -1.958375 1.921025 0.224265 0.000080 -0.000021 0.000039
5 H -1.968376 -1.154741 1.551518 -0.000676 -0.000358 0.000481
atom: 5 xyz: 2(+) wall time: 768.7 date: Wed Jun 15 09:34:21 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1H3O1 charge=-1 mult=1 machinejob:we13550
Caching 1-el integrals
Time after variat. SCF: 766.3
Time prior to 1st pass: 766.3
Total DFT energy = -115.009756710537
One electron energy = -229.848289630521
Coulomb energy = 95.507799476938
Exchange-Corr. energy = -15.180470110586
Nuclear repulsion energy = 34.511203553632
Numeric. integr. density = 17.999999011867
Total iterative time = 9.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.019841 -0.000004 -0.000007 -0.000810 -0.000895 0.000611
2 O 1.485729 0.000002 0.000002 -0.000028 0.000091 -0.000015
3 H -1.958371 -0.766296 -1.775804 0.000188 0.000060 -0.000049
4 H -1.958375 1.921025 0.224265 0.000120 -0.000270 0.000239
5 H -1.958376 -1.144741 1.551518 0.000530 0.001013 -0.000785
atom: 5 xyz: 2(-) wall time: 789.8 date: Wed Jun 15 09:34:42 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1H3O1 charge=-1 mult=1 machinejob:we13550
Caching 1-el integrals
Time after variat. SCF: 787.4
Time prior to 1st pass: 787.4
Total DFT energy = -115.009756968681
One electron energy = -229.812760326585
Coulomb energy = 95.489263764300
Exchange-Corr. energy = -15.178676006432
Nuclear repulsion energy = 34.492415600036
Numeric. integr. density = 17.999998928366
Total iterative time = 10.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.019841 -0.000004 -0.000007 -0.000420 0.000891 -0.000593
2 O 1.485729 0.000002 0.000002 0.000335 -0.000091 0.000016
3 H -1.958371 -0.766296 -1.775804 0.000116 -0.000047 0.000078
4 H -1.958375 1.921025 0.224265 0.000185 0.000235 -0.000243
5 H -1.958376 -1.164741 1.551518 -0.000217 -0.000987 0.000742
atom: 5 xyz: 3(+) wall time: 811.1 date: Wed Jun 15 09:35:04 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1H3O1 charge=-1 mult=1 machinejob:we13550
Caching 1-el integrals
Time after variat. SCF: 808.7
Time prior to 1st pass: 808.7
Total DFT energy = -115.009754689884
One electron energy = -229.806584711088
Coulomb energy = 95.485980081310
Exchange-Corr. energy = -15.178361161255
Nuclear repulsion energy = 34.489211101149
Numeric. integr. density = 17.999998925838
Total iterative time = 9.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.019841 -0.000004 -0.000007 -0.000358 0.000589 -0.001243
2 O 1.485729 0.000002 0.000002 0.000397 -0.000015 0.000101
3 H -1.958371 -0.766296 -1.775804 0.000176 0.000155 -0.000289
4 H -1.958375 1.921025 0.224265 0.000125 0.000012 -0.000002
5 H -1.958376 -1.154741 1.561518 -0.000340 -0.000741 0.001433
atom: 5 xyz: 3(-) wall time: 832.3 date: Wed Jun 15 09:35:25 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1H3O1 charge=-1 mult=1 machinejob:we13550
Caching 1-el integrals
Time after variat. SCF: 829.9
Time prior to 1st pass: 829.9
Total DFT energy = -115.009754290229
One electron energy = -229.854539805230
Coulomb energy = 95.511121106488
Exchange-Corr. energy = -15.180790711016
Nuclear repulsion energy = 34.514455119528
Numeric. integr. density = 17.999999016584
Total iterative time = 10.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.019841 -0.000004 -0.000007 -0.000883 -0.000616 0.001266
2 O 1.485729 0.000002 0.000002 -0.000090 0.000016 -0.000101
3 H -1.958371 -0.766296 -1.775804 0.000129 -0.000143 0.000322
4 H -1.958375 1.921025 0.224265 0.000180 -0.000044 -0.000003
5 H -1.958376 -1.154741 1.541518 0.000664 0.000786 -0.001484
finite difference hessian delta = 1.0000000000000000E-002
1 2 3 4 5 6 7 8
1 0.4738 -0.0000 -0.0000 -0.3077 0.0000 0.0000 -0.0549 -0.0130
2 -0.0000 0.3997 0.0000 -0.0000 -0.0777 0.0000 -0.0147 -0.0642
3 -0.0000 0.0000 0.3997 0.0000 -0.0000 -0.0777 -0.0340 -0.0457
4 -0.3077 -0.0000 0.0000 0.4329 -0.0000 0.0000 -0.0424 -0.0121
5 0.0000 -0.0777 -0.0000 -0.0000 0.0487 -0.0000 -0.0129 0.0085
6 0.0000 0.0000 -0.0777 0.0000 -0.0000 0.0487 -0.0298 0.0012
7 -0.0549 -0.0147 -0.0340 -0.0424 -0.0129 -0.0298 0.0829 0.0247
8 -0.0130 -0.0642 -0.0457 -0.0121 0.0085 0.0012 0.0247 0.0682
9 -0.0283 -0.0459 -0.1507 -0.0277 0.0012 0.0109 0.0569 0.0580
10 -0.0549 0.0368 0.0043 -0.0424 0.0322 0.0038 0.0072 -0.0039
11 0.0306 -0.1688 -0.0145 0.0300 0.0114 0.0004 -0.0001 -0.0179
12 0.0038 -0.0145 -0.0462 0.0037 0.0004 0.0080 0.0041 -0.0284
13 -0.0549 -0.0221 0.0297 -0.0424 -0.0194 0.0260 0.0072 0.0038
14 -0.0195 -0.0893 0.0602 -0.0182 0.0091 -0.0015 0.0036 0.0054
15 0.0263 0.0602 -0.1254 0.0243 -0.0015 0.0101 0.0024 0.0149
9 10 11 12 13 14 15
1 -0.0283 -0.0549 0.0306 0.0038 -0.0549 -0.0195 0.0263
2 -0.0459 0.0368 -0.1688 -0.0145 -0.0221 -0.0893 0.0602
3 -0.1507 0.0043 -0.0145 -0.0462 0.0297 0.0602 -0.1254
4 -0.0277 -0.0424 0.0300 0.0037 -0.0424 -0.0182 0.0243
5 0.0012 0.0322 0.0114 0.0004 -0.0194 0.0091 -0.0015
6 0.0109 0.0038 0.0004 0.0080 0.0260 -0.0015 0.0101
7 0.0569 0.0072 -0.0001 0.0041 0.0072 0.0036 0.0024
8 0.0580 -0.0039 -0.0179 -0.0284 0.0038 0.0054 0.0149
9 0.1776 0.0016 -0.0069 -0.0073 -0.0017 -0.0063 -0.0305
10 0.0016 0.0829 -0.0616 -0.0073 0.0072 -0.0033 -0.0027
11 -0.0069 -0.0616 0.2005 0.0184 0.0005 -0.0252 0.0028
12 -0.0073 -0.0073 0.0184 0.0453 -0.0042 0.0241 0.0001
13 -0.0017 0.0072 0.0005 -0.0042 0.0829 0.0372 -0.0500
14 -0.0063 -0.0033 -0.0252 0.0241 0.0372 0.1000 -0.0764
15 -0.0305 -0.0027 0.0028 0.0001 -0.0500 -0.0764 0.1459
finite difference derivative dipole; delta = 1.0000000000000000E-002
X vector of derivative dipole (au) [debye/angstrom]
d_dipole_x/ = 1.9991 [ 9.6019]
d_dipole_x/ = -0.0000 [ -0.0001]
d_dipole_x/ = 0.0000 [ 0.0000]
d_dipole_x/ = -2.1031 [ -10.1018]
d_dipole_x/ = -0.0000 [ -0.0001]
d_dipole_x/ = 0.0000 [ 0.0001]
d_dipole_x/ = -0.3007 [ -1.4444]
d_dipole_x/ = -0.1447 [ -0.6951]
d_dipole_x/ = -0.3634 [ -1.7456]
d_dipole_x/ = -0.3007 [ -1.4443]
d_dipole_x/ = 0.3930 [ 1.8878]
d_dipole_x/ = 0.0418 [ 0.2009]
d_dipole_x/ = -0.3007 [ -1.4444]
d_dipole_x/ = -0.2184 [ -1.0491]
d_dipole_x/ = 0.2937 [ 1.4107]
Y vector of derivative dipole (au) [debye/angstrom]
d_dipole_y/ = 0.0000 [ 0.0000]
d_dipole_y/ = 1.0045 [ 4.8249]
d_dipole_y/ = -0.0000 [ -0.0001]
d_dipole_y/ = -0.0000 [ -0.0000]
d_dipole_y/ = -0.7448 [ -3.5775]
d_dipole_y/ = 0.0000 [ 0.0001]
d_dipole_y/ = -0.1574 [ -0.7560]
d_dipole_y/ = -0.2077 [ -0.9975]
d_dipole_y/ = -0.2221 [ -1.0668]
d_dipole_y/ = 0.3946 [ 1.8952]
d_dipole_y/ = -0.7161 [ -3.4394]
d_dipole_y/ = -0.0704 [ -0.3381]
d_dipole_y/ = -0.2372 [ -1.1392]
d_dipole_y/ = -0.3295 [ -1.5829]
d_dipole_y/ = 0.2931 [ 1.4080]
Z vector of derivative dipole (au) [debye/angstrom]
d_dipole_z/ = 0.0000 [ 0.0000]
d_dipole_z/ = 0.0001 [ 0.0004]
d_dipole_z/ = 1.0046 [ 4.8252]
d_dipole_z/ = -0.0000 [ -0.0000]
d_dipole_z/ = -0.0001 [ -0.0004]
d_dipole_z/ = -0.7449 [ -3.5778]
d_dipole_z/ = -0.3647 [ -1.7519]
d_dipole_z/ = -0.2229 [ -1.0708]
d_dipole_z/ = -0.6285 [ -3.0186]
d_dipole_z/ = 0.0461 [ 0.2212]
d_dipole_z/ = -0.0703 [ -0.3377]
d_dipole_z/ = -0.1203 [ -0.5776]
d_dipole_z/ = 0.3187 [ 1.5307]
d_dipole_z/ = 0.2933 [ 1.4088]
d_dipole_z/ = -0.5049 [ -2.4254]
triangle hessian written to /home/bylaska/SNWC/tntjob_53854/dft-pbe0-C1H3O1-53854.hess
derivative dipole written to /home/bylaska/SNWC/tntjob_53854/dft-pbe0-C1H3O1-53854.fd_ddipole
Deleting state for dft with suffix hess
/home/bylaska/SNWC/tntjob_53854/dft-pbe0-C1H3O1-53854.movecs
Vibrational analysis via the FX method
See chapter 2 in "Molecular Vibrations" by Wilson, Decius and Cross
Vib: Default input used
Nuclear Hessian passed symmetry test
---------------------------- Atom information ----------------------------
atom # X Y Z mass
--------------------------------------------------------------------------
C 1 -1.0198406D+00 -3.6326270D-06 -7.4209678D-06 1.2000000D+01
O 2 1.4857287D+00 1.9384573D-06 2.0484925D-06 1.5994910D+01
H 3 -1.9583707D+00 -7.6629552D-01 -1.7758043D+00 1.0078250D+00
H 4 -1.9583749D+00 1.9210249D+00 2.2426469D-01 1.0078250D+00
H 5 -1.9583764D+00 -1.1547411D+00 1.5515183D+00 1.0078250D+00
--------------------------------------------------------------------------
----------------------------------------------------
MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu)
----------------------------------------------------
1 2 3 4 5 6 7 8 9 10
----- ----- ----- ----- -----
1 3.94840D+01
2 -1.50487D-03 3.33071D+01
3 -7.68055D-04 5.13835D-04 3.33082D+01
4 -2.22114D+01 -6.66895D-05 1.30980D-04 2.70671D+01
5 1.22492D-04 -5.60854D+00 -6.84341D-04 -3.39707D-04 3.04357D+00
6 2.71647D-04 4.83961D-04 -5.60675D+00 1.07092D-04 -4.07615D-05 3.04442D+00
7 -1.57775D+01 -4.21660D+00 -9.77118D+00 -1.05588D+01 -3.20184D+00 -7.42011D+00 8.22417D+01
8 -3.72424D+00 -1.84662D+01 -1.31330D+01 -3.01521D+00 2.11574D+00 2.93066D-01 2.45159D+01 6.76771D+01
9 -8.12404D+00 -1.32092D+01 -4.33357D+01 -6.89883D+00 3.08450D-01 2.71365D+00 5.64606D+01 5.75955D+01 1.76219D+02
10 -1.57799D+01 1.05731D+01 1.23500D+00 -1.05583D+01 8.02576D+00 9.36885D-01 7.13410D+00 -3.84582D+00 1.62515D+00 8.22489D+01
11 8.78853D+00 -4.85481D+01 -4.17858D+00 7.46568D+00 2.83470D+00 9.76757D-02 -5.51201D-02 -1.77213D+01 -6.87709D+00 -6.10838D+01
12 1.10079D+00 -4.16315D+00 -1.32710D+01 9.31729D-01 9.40904D-02 2.00272D+00 4.08468D+00 -2.81548D+01 -7.26898D+00 -7.21747D+00
13 -1.57805D+01 -6.35455D+00 8.53932D+00 -1.05590D+01 -4.82498D+00 6.48247D+00 7.13182D+00 3.82008D+00 -1.68244D+00 7.12915D+00
14 -5.61656D+00 -2.56803D+01 1.73028D+01 -4.52254D+00 2.27587D+00 -3.85882D-01 3.56944D+00 5.33836D+00 -6.29308D+00 -3.24324D+00
15 7.55231D+00 1.73194D+01 -3.60691D+01 6.06079D+00 -3.84899D-01 2.50786D+00 2.33350D+00 1.48065D+01 -3.03100D+01 -2.71864D+00
11 12 13 14 15
----- ----- ----- ----- -----
11 1.98962D+02
12 1.82683D+01 4.49285D+01
13 5.16867D-01 -4.14250D+00 8.22565D+01
14 -2.50507D+01 2.39083D+01 3.69417D+01 9.92588D+01
15 2.76361D+00 5.44157D-02 -4.96430D+01 -7.57916D+01 1.44726D+02
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Frequencies expressed in cm-1)
1 2 3 4 5 6
Frequency -51.50 -29.01 13.88 19.03 56.11 98.93
1 -0.13482 -0.01909 -0.06074 -0.01336 -0.09641 -0.01930
2 -0.10376 0.18323 0.00683 0.01337 0.10091 0.00438
3 0.11167 0.13586 -0.08834 -0.03641 -0.12142 -0.00098
4 -0.13481 -0.01928 -0.06107 -0.01339 -0.09751 -0.01989
5 -0.00751 0.04360 0.01905 0.23396 -0.04222 -0.00114
6 0.03461 -0.02371 -0.21834 0.03927 0.08872 -0.00194
7 -0.15794 -0.17616 -0.14965 0.10795 0.00518 -0.02219
8 -0.17865 0.22175 -0.02186 -0.06982 0.11828 0.53143
9 0.15713 0.20163 -0.02909 -0.06426 -0.18314 -0.22662
10 -0.20088 0.10204 -0.05879 -0.18933 -0.00775 -0.01493
11 -0.13525 0.23704 0.00524 -0.06910 0.15801 -0.05978
12 0.10041 0.18128 -0.06543 -0.06540 -0.23828 0.56772
13 -0.04220 0.01553 0.02515 0.04130 -0.29307 -0.02149
14 -0.10727 0.24713 0.02316 -0.06866 0.18544 -0.45156
15 0.16492 0.20433 -0.02426 -0.06449 -0.17620 -0.34129
7 8 9 10 11 12
Frequency 1164.42 1166.06 1193.69 1421.07 1422.05 1466.29
1 -0.00154 -0.00326 -0.19487 0.00074 0.00019 0.11115
2 0.11321 0.06760 -0.00142 -0.02410 -0.06359 0.00029
3 0.06793 -0.11253 0.00074 0.06436 -0.02370 -0.00055
4 0.00134 0.00253 0.17255 0.00006 0.00018 0.00795
5 -0.05181 -0.03119 0.00079 -0.00147 -0.00394 -0.00015
6 -0.03130 0.05168 -0.00044 0.00374 -0.00155 0.00021
7 0.51432 -0.36619 -0.14176 -0.24912 0.23435 -0.48327
8 -0.18164 -0.13801 0.02095 0.48187 0.43273 0.07831
9 -0.07045 0.16582 0.03916 -0.11384 -0.27487 0.20813
10 -0.57535 -0.26120 -0.13417 -0.08797 -0.33437 -0.48258
11 -0.14124 -0.09355 -0.04150 0.04914 -0.13498 -0.22016
12 -0.11426 0.20549 -0.00634 -0.68147 0.15389 -0.01741
13 0.05927 0.63230 -0.15308 0.32151 0.09120 -0.47925
14 -0.19947 -0.08315 0.02805 -0.22318 0.52333 0.13160
15 -0.12910 0.14970 -0.03768 -0.02790 0.42835 -0.18022
13 14 15
Frequency 2482.58 2483.89 2619.47
1 -0.00022 -0.00008 0.03023
2 -0.04454 -0.06761 0.00051
3 0.06755 -0.04454 -0.00058
4 0.00021 0.00002 0.01773
5 0.00046 0.00074 0.00001
6 -0.00071 0.00048 -0.00002
7 -0.16208 0.24701 -0.21253
8 -0.22385 0.19505 -0.20775
9 -0.33934 0.56852 -0.48253
10 -0.13372 -0.26260 -0.21300
11 0.31828 0.64240 0.52048
12 0.11372 0.03669 0.06054
13 0.29282 0.01655 -0.21768
14 0.42794 -0.04351 -0.32031
15 -0.56723 -0.08218 0.43043
----------------------------------------------------------------------------
Normal Eigenvalue || Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -51.502 || 0.606 0.157 -0.264
2 -29.015 || 0.103 -0.379 -0.083
3 13.876 || 0.303 -0.076 0.881
4 19.031 || 0.063 -0.844 -0.095
5 56.108 || 0.531 0.026 -0.164
6 98.933 || 0.120 -0.002 0.004
7 1164.420 || 0.039 -0.100 -0.055
8 1166.061 || -0.094 0.055 -0.096
9 1193.686 || -3.240 0.002 -0.003
10 1421.073 || 0.043 -0.439 1.164
11 1422.050 || 0.023 -1.159 -0.432
12 1466.288 || -1.845 0.000 0.002
13 2482.584 || -0.123 2.705 -4.101
14 2483.888 || 0.020 -4.102 -2.707
15 2619.472 || 3.965 0.032 -0.038
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -51.502 || 0.020025 0.462 19.521 0.829
2 -29.015 || 0.006994 0.161 6.819 0.290
3 13.876 || 0.037885 0.874 36.932 1.568
4 19.031 || 0.031445 0.725 30.654 1.302
5 56.108 || 0.013418 0.310 13.080 0.556
6 98.933 || 0.000624 0.014 0.608 0.026
7 1164.420 || 0.000628 0.014 0.612 0.026
8 1166.061 || 0.000919 0.021 0.896 0.038
9 1193.686 || 0.454943 10.496 443.501 18.836
10 1421.073 || 0.067198 1.550 65.508 2.782
11 1422.050 || 0.066341 1.531 64.672 2.747
12 1466.288 || 0.147549 3.404 143.838 6.109
13 2482.584 || 1.046590 24.146 1020.268 43.331
14 2483.888 || 1.046970 24.154 1020.638 43.347
15 2619.472 || 0.681481 15.722 664.342 28.215
----------------------------------------------------------------------------
Vibrational analysis via the FX method
--- with translations and rotations projected out ---
--- via the Eckart algorithm ---
Projected Nuclear Hessian trans-rot subspace norm:2.7492D-33
(should be close to zero!)
--------------------------------------------------------
MASS-WEIGHTED PROJECTED HESSIAN (Hartree/Bohr/Bohr/Kamu)
--------------------------------------------------------
1 2 3 4 5 6 7 8 9 10
----- ----- ----- ----- -----
1 3.94335D+01
2 2.68247D-02 3.33179D+01
3 -2.65353D-02 4.28751D-03 3.33154D+01
4 -2.22056D+01 1.22841D-03 -1.57379D-03 2.71149D+01
5 5.78995D-03 -5.60958D+00 -6.59760D-04 1.96581D-04 3.03375D+00
6 -5.14482D-03 3.09326D-03 -5.61075D+00 -2.65877D-04 3.28257D-04 3.03326D+00
7 -1.58427D+01 -4.27493D+00 -9.75056D+00 -1.04636D+01 -3.21135D+00 -7.41657D+00 8.22248D+01
8 -3.54481D+00 -1.84526D+01 -1.31561D+01 -3.00836D+00 2.12809D+00 3.08314D-01 2.43912D+01 6.75689D+01
9 -8.30345D+00 -1.31978D+01 -4.33023D+01 -6.94354D+00 3.18928D-01 2.73535D+00 5.65151D+01 5.75783D+01 1.76147D+02
10 -1.58183D+01 1.05606D+01 1.26970D+00 -1.04641D+01 8.02454D+00 9.48441D-01 6.96267D+00 -3.92457D+00 1.53119D+00 8.21796D+01
11 8.94166D+00 -4.85203D+01 -4.18043D+00 7.50026D+00 2.85472D+00 7.97060D-02 -1.95319D-01 -1.77556D+01 -6.93065D+00 -6.11301D+01
12 1.00863D+00 -4.16514D+00 -1.32689D+01 8.94715D-01 9.37194D-02 2.01245D+00 4.17944D+00 -2.82803D+01 -7.20561D+00 -7.14020D+00
13 -1.59466D+01 -6.38315D+00 8.57870D+00 -1.04698D+01 -4.83396D+00 6.48695D+00 7.16456D+00 3.74995D+00 -1.73248D+00 7.12799D+00
14 -5.51248D+00 -2.56472D+01 1.73243D+01 -4.49692D+00 2.28790D+00 -4.00001D-01 3.34873D+00 5.38180D+00 -6.37768D+00 -3.35430D+00
15 7.40688D+00 1.73358D+01 -3.60358D+01 6.05532D+00 -4.11678D-01 2.52888D+00 2.49720D+00 1.48704D+01 -3.04182D+01 -2.55064D+00
11 12 13 14 15
----- ----- ----- ----- -----
11 1.98916D+02
12 1.82619D+01 4.48640D+01
13 5.91529D-01 -4.08402D+00 8.24428D+01
14 -2.51076D+01 2.40174D+01 3.69419D+01 9.91104D+01
15 2.77630D+00 1.10282D-01 -4.96281D+01 -7.58260D+01 1.44580D+02
center of mass
--------------
x = 0.18069655 y = -0.00000078 z = -0.00000251
moments of inertia (a.u.)
------------------
11.309768918011 -0.000116446284 -0.000185688908
-0.000116446284 64.025721460528 -0.000007104713
-0.000185688908 -0.000007104713 64.025709489807
Rotational Constants
--------------------
A= 5.322848 cm-1 ( 7.658219 K)
B= 0.940250 cm-1 ( 1.352780 K)
C= 0.940250 cm-1 ( 1.352780 K)
Temperature = 298.15K
frequency scaling parameter = 1.0000
Zero-Point correction to Energy = 22.032 kcal/mol ( 0.035110 au)
Thermal correction to Energy = 23.856 kcal/mol ( 0.038016 au)
Thermal correction to Enthalpy = 24.448 kcal/mol ( 0.038960 au)
Total Entropy = 54.867 cal/mol-K
- Translational = 36.213 cal/mol-K (mol. weight = 31.0184)
- Rotational = 18.470 cal/mol-K (symmetry # = 1)
- Vibrational = 0.185 cal/mol-K
Cv (constant volume heat capacity) = 6.911 cal/mol-K
- Translational = 2.979 cal/mol-K
- Rotational = 2.979 cal/mol-K
- Vibrational = 0.952 cal/mol-K
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Projected Frequencies expressed in cm-1)
1 2 3 4 5 6
P.Frequency -0.00 -0.00 -0.00 0.00 0.00 0.00
1 -0.00162 -0.17954 -0.00082 -0.00125 -0.00082 -0.00003
2 -0.00207 -0.00017 0.00333 -0.00080 0.03047 0.23196
3 -0.11630 0.00190 -0.20225 0.01615 -0.00677 0.00281
4 -0.00162 -0.17954 -0.00083 -0.00125 -0.00082 -0.00003
5 -0.01611 -0.00095 0.00106 -0.00138 0.24202 0.00154
6 -0.03407 -0.00137 0.00038 0.24016 -0.00091 0.00064
7 0.05236 -0.18209 0.14210 0.15733 0.06804 -0.07204
8 0.45839 -0.00341 -0.25341 0.06449 -0.01702 0.32208
9 -0.34352 0.00465 -0.16700 -0.09584 -0.02267 0.00198
10 0.00178 -0.17864 -0.01722 -0.02086 -0.16354 0.17683
11 -0.05430 0.00057 0.03671 -0.00880 -0.05279 0.31779
12 0.34533 -0.00070 -0.55681 0.00264 0.02538 0.00775
13 -0.05901 -0.17788 -0.12735 -0.14023 0.09305 -0.10488
14 -0.39452 0.00321 0.22924 -0.05744 -0.07652 0.31495
15 -0.44310 0.00542 -0.11066 -0.11007 -0.02962 0.00115
7 8 9 10 11 12
P.Frequency 1165.09 1165.15 1192.47 1421.54 1421.76 1467.69
1 -0.00043 -0.00130 -0.19400 0.00021 0.00003 0.11196
2 -0.12855 -0.02982 0.00036 -0.02850 0.06170 -0.00036
3 -0.03000 0.12830 -0.00072 -0.06188 -0.02916 0.00042
4 0.00023 0.00109 0.17297 0.00019 0.00017 0.00699
5 0.05893 0.01374 -0.00017 -0.00189 0.00381 0.00009
6 0.01373 -0.05895 0.00036 -0.00372 -0.00160 0.00001
7 -0.37470 0.50829 -0.14805 0.33901 0.00723 -0.48312
8 0.21566 0.07418 0.01779 -0.02814 -0.64626 0.08900
9 0.01584 -0.17990 0.04256 -0.11526 0.27629 0.20280
10 0.62807 0.07101 -0.14646 -0.18193 0.28979 -0.48087
11 0.16364 0.04559 -0.04535 -0.13254 0.05644 -0.21814
12 0.04670 -0.23043 -0.00477 0.58726 0.37866 -0.02826
13 -0.25197 -0.58111 -0.14064 -0.16252 -0.30009 -0.48000
14 0.21605 0.01716 0.02607 0.52995 -0.20531 0.13201
15 0.07674 -0.18178 -0.03503 0.32388 -0.28235 -0.17973
13 14 15
P.Frequency 2482.77 2483.56 2618.82
1 -0.00007 -0.00007 0.03033
2 -0.04180 -0.06930 0.00036
3 0.06923 -0.04183 -0.00052
4 0.00019 -0.00000 0.01769
5 0.00045 0.00077 0.00001
6 -0.00075 0.00045 -0.00003
7 -0.17220 0.24051 -0.21216
8 -0.23089 0.18599 -0.20764
9 -0.36032 0.55538 -0.48286
10 -0.12298 -0.26820 -0.21268
11 0.29133 0.65349 0.52241
12 0.11200 0.04106 0.06045
13 0.29294 0.02857 -0.21706
14 0.43010 -0.02650 -0.31926
15 -0.56411 -0.10553 0.42918
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -0.000 || 0.045 0.058 0.263
2 -0.000 || 0.867 0.004 0.002
3 -0.000 || 0.032 -0.008 0.251
4 0.000 || 0.017 0.006 -0.868
5 0.000 || -0.001 -0.893 0.011
6 0.000 || 0.046 -0.293 -0.006
7 1165.091 || 0.014 -0.115 -0.027
8 1165.145 || -0.007 0.025 -0.112
9 1192.468 || -3.232 0.001 -0.001
10 1421.539 || -0.003 -0.521 -1.124
11 1421.761 || -0.030 1.125 -0.527
12 1467.693 || -1.865 0.009 -0.012
13 2482.773 || -0.116 2.540 -4.206
14 2483.555 || 0.020 -4.206 -2.542
15 2618.821 || 3.966 0.021 -0.032
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -0.000 || 0.003231 0.075 3.149 0.134
2 -0.000 || 0.032596 0.752 31.776 1.350
3 -0.000 || 0.002781 0.064 2.711 0.115
4 0.000 || 0.032707 0.755 31.884 1.354
5 0.000 || 0.034543 0.797 33.674 1.430
6 0.000 || 0.003816 0.088 3.721 0.158
7 1165.091 || 0.000613 0.014 0.597 0.025
8 1165.145 || 0.000573 0.013 0.559 0.024
9 1192.468 || 0.452643 10.443 441.259 18.740
10 1421.539 || 0.066487 1.534 64.815 2.753
11 1421.761 || 0.066926 1.544 65.243 2.771
12 1467.693 || 0.150726 3.477 146.935 6.240
13 2482.773 || 1.046856 24.152 1020.527 43.342
14 2483.555 || 1.046797 24.150 1020.469 43.340
15 2618.821 || 0.681714 15.728 664.569 28.224
----------------------------------------------------------------------------
vib:animation F
Task times cpu: 708.3s wall: 709.9s
NWChem Input Module
-------------------
unset: warning: scf:converged is not in the database
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1H3O1 charge=-1 mult=1 machinejob:we13550
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
solvent parameters
solvname_short: unknown
solvname_long: unknown
dielec: 78.4000
dielecinf: 1.7769
---------------
-cosmo- solvent
---------------
Cosmo: York-Karplus, doi: 10.1021/jp992097l
dielectric constant -eps- = 78.40
screen = (eps-1)/(eps ) = 0.98724
surface charge correction = lagrangian
-lineq- algorithm = 0
-bem- low level = 3
-bem- from -octahedral-
gaussian surface charge width = 0.98000
degree of switching = 1.00000
switching function tolerance = 0.00010
atomic radii =
--------------
1 6.000 2.096
2 8.000 1.576
3 1.000 1.172
4 1.000 1.172
5 1.000 1.172
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 -1.01984063 -0.00000363 -0.00000742 2.096
2 1.48572874 0.00000194 0.00000205 1.576
3 -1.95837071 -0.76629552 -1.77580428 1.172
4 -1.95837490 1.92102495 0.22426469 1.172
5 -1.95837644 -1.15474107 1.55151828 1.172
number of segments per atom = 128
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 100, 0 ) 0
2 ( 64, 0 ) 0
3 ( 33, 0 ) 0
4 ( 35, 0 ) 0
5 ( 34, 0 ) 0
number of -cosmo- surface points = 266
molecular surface = 62.061 angstrom**2
molecular volume = 37.844 angstrom**3
G(cav/disp) = 1.170 kcal/mol
...... end of -cosmo- initialization ......
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 18
Alpha electrons : 9
Beta electrons : 9
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 88
number of shells: 40
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 10.0 434
O 0.60 49 10.0 434
H 0.35 45 11.0 434
Grid pruning is: on
Number of quadrature shells: 233
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=C1H3O1 charge=-1 mult=1 machinejob:we13550
Time after variat. SCF: 851.0
Time prior to 1st pass: 851.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62255236
Stack Space remaining (MW): 62.26 62258572
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO gas phase
d= 0,ls=0.0,diis 1 -115.0097619241 -1.50D+02 9.92D-08 2.71D-12 854.3
d= 0,ls=0.0,diis 2 -115.0097619241 1.11D-12 4.73D-08 1.07D-11 857.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254140
Stack Space remaining (MW): 62.26 62258572
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO solvation phase
d= 0,ls=0.0,diis 1 -115.1350988930 -1.25D-01 1.17D-02 1.72D-02 861.7
d= 0,ls=0.0,diis 2 -115.1387069455 -3.61D-03 9.98D-04 2.46D-02 865.8
d= 0,ls=0.0,diis 3 -115.1415878450 -2.88D-03 1.11D-03 1.39D-03 869.8
d= 0,ls=0.0,diis 4 -115.1417150376 -1.27D-04 2.27D-04 1.49D-04 873.9
d= 0,ls=0.0,diis 5 -115.1416868081 2.82D-05 6.60D-05 6.25D-05 877.9
d= 0,ls=0.0,diis 6 -115.1416978372 -1.10D-05 1.16D-05 7.94D-07 882.0
d= 0,ls=0.0,diis 7 -115.1416957111 2.13D-06 1.56D-06 9.69D-09 886.0
d= 0,ls=0.0,diis 8 -115.1416960520 -3.41D-07 2.19D-07 2.13D-10 890.0
Total DFT energy = -115.141696052009
One electron energy = -234.879362198359
Coulomb energy = 95.998352215167
Exchange-Corr. energy = -15.220231780170
Nuclear repulsion energy = 34.501817705299
Numeric. integr. density = 17.999998930236
Total iterative time = 39.1s
COSMO solvation results
-----------------------
gas phase energy = -115.0097619241
sol phase energy = -115.1416960520
(electrostatic) solvation energy = 0.1319341279 ( 82.79 kcal/mol)
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.910656D+01
MO Center= 7.9D-01, 1.0D-06, 1.1D-06, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.552757 2 O s 31 0.464769 2 O s
Vector 2 Occ=2.000000D+00 E=-1.023507D+01
MO Center= -5.4D-01, -2.1D-06, -3.8D-06, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565215 1 C s 2 0.455411 1 C s
Vector 3 Occ=2.000000D+00 E=-9.503162D-01
MO Center= 4.3D-01, -2.5D-05, 1.2D-05, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.484776 2 O s 39 0.326629 2 O s
6 0.195883 1 C s 31 -0.165710 2 O s
Vector 4 Occ=2.000000D+00 E=-6.239540D-01
MO Center= -6.1D-01, -2.7D-04, 1.2D-04, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.385224 1 C s 35 -0.233534 2 O s
39 -0.224663 2 O s 10 0.159770 1 C s
Vector 5 Occ=2.000000D+00 E=-4.079869D-01
MO Center= -4.3D-01, -1.4D-01, 8.9D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.245332 1 C pz 80 0.202391 5 H s
5 0.166799 1 C pz 38 0.154962 2 O pz
Vector 6 Occ=2.000000D+00 E=-4.079422D-01
MO Center= -4.3D-01, 1.4D-01, -8.9D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.245422 1 C py 70 0.193382 4 H s
4 0.166802 1 C py 60 -0.156925 3 H s
37 0.155010 2 O py
Vector 7 Occ=2.000000D+00 E=-3.812349D-01
MO Center= 5.3D-01, 1.7D-04, -7.2D-05, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.331539 2 O px 40 0.262156 2 O px
39 0.257201 2 O s 7 -0.240150 1 C px
32 0.227699 2 O px 3 -0.161352 1 C px
35 0.151449 2 O s
Vector 8 Occ=2.000000D+00 E=-2.129543D-01
MO Center= 3.2D-01, -7.5D-02, 6.0D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 0.332362 2 O pz 38 0.322094 2 O pz
34 0.221284 2 O pz 81 -0.202973 5 H s
41 -0.186267 2 O py 37 -0.180522 2 O py
46 0.175791 2 O pz 80 -0.164154 5 H s
Vector 9 Occ=2.000000D+00 E=-2.129275D-01
MO Center= 3.2D-01, 7.5D-02, -6.0D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.332333 2 O py 37 0.322073 2 O py
33 0.221272 2 O py 71 -0.188423 4 H s
42 0.186271 2 O pz 38 0.180513 2 O pz
45 0.175790 2 O py 61 0.162448 3 H s
70 -0.152623 4 H s
Vector 10 Occ=0.000000D+00 E= 4.785173D-03
MO Center= -1.2D+00, -7.6D-03, 3.3D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.792510 1 C s 62 -1.447850 3 H s
82 -1.452787 5 H s 72 -1.443042 4 H s
15 -0.681406 1 C px 61 -0.293405 3 H s
71 -0.293868 4 H s 81 -0.293093 5 H s
10 0.287381 1 C s 43 -0.191640 2 O s
Vector 11 Occ=0.000000D+00 E= 3.814592D-02
MO Center= -3.1D-01, -9.6D-04, 5.0D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.737798 1 C s 43 -2.100223 2 O s
10 1.303725 1 C s 15 1.305694 1 C px
44 0.564392 2 O px 82 -0.435988 5 H s
62 -0.430939 3 H s 72 -0.419127 4 H s
11 0.239636 1 C px 6 -0.238074 1 C s
Vector 12 Occ=0.000000D+00 E= 4.325950D-02
MO Center= -1.3D+00, -7.2D-01, 4.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 3.409465 5 H s 62 -2.210432 3 H s
72 -1.212807 4 H s 17 -0.704118 1 C pz
16 0.358169 1 C py 81 -0.334127 5 H s
61 0.212100 3 H s
Vector 13 Occ=0.000000D+00 E= 4.331657D-02
MO Center= -1.3D+00, 7.3D-01, -4.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.247285 4 H s 62 -2.662500 3 H s
16 -0.702368 1 C py 82 -0.570956 5 H s
17 -0.357292 1 C pz 71 -0.314465 4 H s
61 0.263320 3 H s
Vector 14 Occ=0.000000D+00 E= 1.021766D-01
MO Center= -6.7D-01, -4.4D-01, 1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.316299 4 H s 16 -3.934220 1 C py
62 -3.849047 3 H s 17 -1.512955 1 C pz
82 -1.488986 5 H s 71 1.061174 4 H s
61 -0.775025 3 H s 45 0.515052 2 O py
81 -0.299494 5 H s 46 0.197973 2 O pz
Vector 15 Occ=0.000000D+00 E= 1.024728D-01
MO Center= -6.7D-01, 4.4D-01, -1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 5.298993 5 H s 17 -3.932791 1 C pz
62 -3.925249 3 H s 16 1.512315 1 C py
72 -1.356756 4 H s 81 1.058321 5 H s
61 -0.777771 3 H s 46 0.511695 2 O pz
71 -0.269917 4 H s 45 -0.196821 2 O py
Vector 16 Occ=0.000000D+00 E= 1.298223D-01
MO Center= -1.8D+00, -3.4D-04, 5.7D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.886738 1 C s 62 -3.430235 3 H s
72 -3.436803 4 H s 82 -3.426733 5 H s
43 -2.205949 2 O s 15 -1.692813 1 C px
71 -0.914628 4 H s 61 -0.909605 3 H s
81 -0.905070 5 H s 10 -0.801023 1 C s
Vector 17 Occ=0.000000D+00 E= 1.565553D-01
MO Center= 9.5D-01, -1.7D-04, 5.6D-05, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.456265 1 C s 14 5.074927 1 C s
44 2.500072 2 O px 43 -2.212087 2 O s
6 -1.472644 1 C s 15 -1.223786 1 C px
61 -1.182356 3 H s 71 -1.183549 4 H s
81 -1.182752 5 H s 62 -0.965942 3 H s
Vector 18 Occ=0.000000D+00 E= 1.927583D-01
MO Center= -5.6D-01, 4.2D-01, -5.6D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.424505 4 H s 72 -2.133930 4 H s
12 -1.828261 1 C py 61 -1.475092 3 H s
62 1.294942 3 H s 45 1.100003 2 O py
81 -0.949761 5 H s 82 0.832551 5 H s
70 0.535952 4 H s 13 -0.448357 1 C pz
Vector 19 Occ=0.000000D+00 E= 1.928424D-01
MO Center= -5.6D-01, -4.2D-01, 5.5D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 2.256528 5 H s 82 -1.972165 5 H s
61 -1.949467 3 H s 13 -1.827584 1 C pz
62 1.710337 3 H s 46 1.098298 2 O pz
80 0.496300 5 H s 12 0.448040 1 C py
60 -0.430053 3 H s 71 -0.303897 4 H s
Vector 20 Occ=0.000000D+00 E= 2.308665D-01
MO Center= 7.5D-02, 3.5D-02, 1.5D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 3.241471 5 H s 72 -2.937971 4 H s
16 2.242639 1 C py 45 -1.652964 2 O py
17 -1.214045 1 C pz 81 -0.903051 5 H s
46 0.895139 2 O pz 71 0.802760 4 H s
41 0.537300 2 O py 62 -0.319025 3 H s
Vector 21 Occ=0.000000D+00 E= 2.308885D-01
MO Center= 7.4D-02, -3.5D-02, -1.5D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 3.568034 3 H s 17 2.243602 1 C pz
72 -2.056870 4 H s 46 -1.653524 2 O pz
82 -1.512052 5 H s 16 1.211743 1 C py
61 -0.985789 3 H s 45 -0.892827 2 O py
71 0.568140 4 H s 42 0.537319 2 O pz
Vector 22 Occ=0.000000D+00 E= 2.525279D-01
MO Center= -4.5D-01, 2.4D-03, -1.2D-03, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.711358 1 C s 43 3.987010 2 O s
61 -2.705081 3 H s 71 -2.707352 4 H s
81 -2.700895 5 H s 15 -2.233043 1 C px
44 -1.663514 2 O px 39 -1.389416 2 O s
11 -1.381881 1 C px 82 -1.150614 5 H s
Vector 23 Occ=0.000000D+00 E= 2.591017D-01
MO Center= -1.1D-01, 1.0D-03, -2.9D-04, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.263344 1 C s 43 -4.588719 2 O s
10 4.327001 1 C s 39 2.741651 2 O s
61 -2.694155 3 H s 71 -2.694188 4 H s
81 -2.692933 5 H s 11 -1.711497 1 C px
62 -1.683204 3 H s 72 -1.686833 4 H s
Vector 24 Occ=0.000000D+00 E= 3.701489D-01
MO Center= -2.0D-01, 1.2D-04, -1.3D-04, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.275462 1 C s 43 -9.301960 2 O s
10 9.193488 1 C s 11 3.282820 1 C px
44 2.637320 2 O px 62 -2.264555 3 H s
72 -2.265278 4 H s 82 -2.263513 5 H s
61 -1.731453 3 H s 71 -1.732116 4 H s
Vector 25 Occ=0.000000D+00 E= 4.454692D-01
MO Center= -7.2D-01, -1.2D-01, 3.8D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.045162 4 H s 16 -1.781305 1 C py
61 -1.405795 3 H s 70 -1.203786 4 H s
72 1.014324 4 H s 60 0.827113 3 H s
62 -0.699178 3 H s 12 0.664598 1 C py
81 -0.642345 5 H s 17 -0.606265 1 C pz
Vector 26 Occ=0.000000D+00 E= 4.455778D-01
MO Center= -7.2D-01, 1.2D-01, -3.7D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.994455 5 H s 17 -1.780657 1 C pz
61 -1.550925 3 H s 80 -1.172928 5 H s
82 0.990203 5 H s 60 0.912969 3 H s
62 -0.768664 3 H s 13 0.663887 1 C pz
16 0.606026 1 C py 46 0.478985 2 O pz
Vector 27 Occ=0.000000D+00 E= 5.491102D-01
MO Center= -8.4D-01, -5.9D-03, 2.6D-03, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 20.077831 1 C s 6 -6.253985 1 C s
43 -4.144317 2 O s 14 3.839645 1 C s
24 -3.507683 1 C dxx 61 -3.394871 3 H s
81 -3.403938 5 H s 71 -3.385830 4 H s
27 -3.206702 1 C dyy 29 -3.204386 1 C dzz
center of mass
--------------
x = 0.18069655 y = -0.00000078 z = -0.00000251
moments of inertia (a.u.)
------------------
11.309768918011 -0.000116446284 -0.000185688908
-0.000116446284 64.025721460528 -0.000007104713
-0.000185688908 -0.000007104713 64.025709489807
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -9.000000 -9.000000 17.000000
1 1 0 0 -1.539176 -0.715420 -0.715420 -0.108336
1 0 1 0 0.001075 0.000547 0.000547 -0.000018
1 0 0 1 -0.000680 -0.000316 -0.000316 -0.000049
2 2 0 0 -15.544408 -25.474832 -25.474832 35.405255
2 1 1 0 -0.001835 -0.000951 -0.000951 0.000067
2 1 0 1 0.001191 0.000545 0.000545 0.000102
2 0 2 0 -12.259654 -8.935313 -8.935313 5.610973
2 0 1 1 0.000849 0.000421 0.000421 0.000007
2 0 0 2 -12.260166 -8.935575 -8.935575 5.610984
Task times cpu: 39.2s wall: 39.3s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-pbe0-C1H3O1-53854.movecs
Output is written to : homo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 9 is plotted
max element 0.38675244537208220
Task times cpu: 1.6s wall: 1.6s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-pbe0-C1H3O1-53854.movecs
Output is written to : lumo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 10 is plotted
max element 0.11538654455783381
Task times cpu: 1.5s wall: 1.6s
NWChem Input Module
-------------------
Summary of allocated global arrays
-----------------------------------
No active global arrays
GA Statistics for process 0
------------------------------
create destroy get put acc scatter gather read&inc
calls: 4019 4019 9.86e+06 6.20e+04 2.62e+05 0 0 5.58e+04
number of processes/call 1.00e+00 1.00e+00 1.00e+00 0.00e+00 0.00e+00
bytes total: 7.74e+09 1.66e+08 7.58e+08 0.00e+00 0.00e+00 4.46e+05
bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 2416128 bytes
MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
MA usage statistics:
allocation statistics:
heap stack
---- -----
current number of blocks 0 0
maximum number of blocks 26 55
current total bytes 0 0
maximum total bytes 80136 32974888
maximum total K-bytes 81 32975
maximum total M-bytes 1 33
CITATION
--------
Please cite the following reference when publishing
results obtained with NWChem:
M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
E. Apra, T.L. Windus, W.A. de Jong
"NWChem: a comprehensive and scalable open-source
solution for large scale molecular simulations"
Comput. Phys. Commun. 181, 1477 (2010)
doi:10.1016/j.cpc.2010.04.018
AUTHORS
-------
E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata,
S. A. Fischer, S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen,
V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli,
A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati,
J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. Williamson, R. J. Harrison,
J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha,
V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia,
L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen,
L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza,
K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski,
J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel,
M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess,
J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
A. T. Wong, Z. Zhang.
Total times cpu: 893.2s wall: 895.9s
##################### end nwoutput #######################
All requests to Arrows were successful.
KEYWORDs -
reaction: :reaction
chinese_room: :chinese_room
molecule: :molecule
nmr: :nmr
predict: :predict
submitesmiles: :submitesmiles
nosubmitmissingesmiles
resubmitmissingesmiles
submitmachines: :submitmachines
useallentries
nomodelcorrect
eigenvalues: :eigenvalues
frequencies: :frequencies
nwoutput: :nwoutput
xyzfile: :xyzfile
alleigs: :alleigs
allfreqs: :allfreqs
reactionenumerate:
energytype:[erxn(gas) hrxn(gas) grxn(gas) delta_solvation grxn(aq)] :energytype
energytype:[kcal/mol kj/mol ev cm-1 ry hartree au] :energytype
tablereactions:
reaction: ... :reaction
reaction: ... :reaction
...
:tablereactions
tablemethods:
method: ... :method
method: ... :method
...
:tablemethods
:reactionenumerate
rotatebonds
xyzinput:
label: :label
xyzdata:
... xyz data ...
:xyzdata
:xyzinput
submitHf: :submitHf
nmrexp: :nmrexp
findreplace: old text | new text :findreplace
listnwjobs
fetchnwjob: :fetchnwjob
pushnwjob: :pushnwjob
printcsv: :printcsv
printeig: :printeig
printfreq: :printfreq
printxyz: :printxyz
printjobinfo: :printjobinfo
printnwout: :printnwout
badids: :badids
hup_string:
database:
table:
request_table:
listallesmiles
queuecheck
This software service and its documentation were developed at the Environmental Molecular Sciences Laboratory (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, and Department of Defense environmental science and technology program (SERDP). THE SOFTWARE SERVICE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE SERVICE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE SERVICE.