Results from an EMSL Arrows Calculation
 |
EMSL Arrows is a revolutionary approach to materials and chemical simulations that uses NWChem and chemical computational databases to make materials and chemical modeling accessible via a broad spectrum of digital communications including posts to web APIs, social networks, and traditional email. |
Molecular modeling software has previously been extremely complex, making it prohibative to all but experts in the field, yet even experts can struggle to perform calculations. This service is designed to be used by experts and non-experts alike. Experts can carry out and keep track of large numbers of complex calculations with diverse levels of theories present in their workflows. Additionally, due to a streamlined and easy-to-use input, non-experts can carry out a wide variety of molecular modeling calculations previously not accessible to them.
Link back to EMSL Arrows API
##################### start nwoutput #######################
nwout file for Id=12201
archive.emsl.pnl.gov:chemdb2/72/75/dft-m06-2x-C1H2O1-29476.out-2015-12-1-9:33:58
argument 1 = /dtemp/bylaska/SNWC/tntjob_29476/dft-C1H2O1-29982-2015-12-1-17:18:43.nw
============================== echo of input deck ==============================
permanent_dir /dtemp/bylaska/SNWC/tntjob_29476
title "swnc: ovc theory=dft xc=m06-2x formula=C1H2O1 charge=0 mult=1 vtag= osmiles:C=O:osmiles machinejob:cascade "
echo
start dft-m06-2x-C1H2O1-29476
memory 1900 mb
charge 0
geometry units angstroms print xyz noautosym
C 0.96231 0.06261 -0.02402
O 2.18694 0.06261 -0.02402
H 0.37468 -0.44418 -0.80605
H 0.37468 0.56940 0.75802
end
basis "ao basis" cartesian print
* library "6-311++G(2d,2p)"
end
dft
direct
noio
grid nodisk
mult 1
xc m06-2x
iterations 5001
end
driver; maxiter 50; clear; end
task dft optimize ignore
task dft freq numerical
unset dft:converged
cosmo
do_gasphase .true.
rsolv 0.0
ifscrn 2
minbem 3
maxbem 3
radius 2.096000 1.576000 1.172000 1.172000
end
task dft energy ignore
================================================================================
Northwest Computational Chemistry Package (NWChem) 6.5
------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2013
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 = g611
program = /dtemp/bylaska/bin/nwchem
date = Tue Dec 1 09:24:01 2015
compiled = Wed_Sep_16_11:47:54_2015
source = /home/bylaska/Cascade/nwchem-releases/nwchem
nwchem branch = Development
nwchem revision = 27514
ga revision = 10576
input = /dtemp/bylaska/SNWC/tntjob_29476/dft-C1H2O1-29982-2015-12-1-17:18:43.nw
prefix = dft-m06-2x-C1H2O1-29476.
data base = /dtemp/bylaska/SNWC/tntjob_29476/dft-m06-2x-C1H2O1-29476.db
status = startup
nproc = 32
time left = -1s
Memory information
------------------
heap = 62259198 doubles = 475.0 Mbytes
stack = 62259195 doubles = 475.0 Mbytes
global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack)
total = 249036793 doubles = 1900.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = /dtemp/bylaska/SNWC/tntjob_29476
0 scratch = .
NWChem Input Module
-------------------
swnc: ovc theory=dft xc=m06-2x formula=C1H2O1 charge=0 mult=1 vtag= osmiles:C=O:osmiles machinejob:cascade
--------------------------------------------------------------------------------
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 -0.53886125 0.00000000 -0.00000062
2 O 8.0000 0.68576875 0.00000000 -0.00000062
3 H 1.0000 -1.12649125 -0.50679000 -0.78203063
4 H 1.0000 -1.12649125 0.50679000 0.78203938
Atomic Mass
-----------
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 30.9441352156
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 1.22463
2 Stretch 1 3 1.10169
3 Stretch 1 4 1.10169
4 Bend 2 1 3 122.23484
5 Bend 2 1 4 122.23460
6 Bend 3 1 4 115.53056
7 Torsion 2 1 3 4 179.99969
8 Torsion 2 1 4 3 -179.99969
9 Torsion 3 1 2 4 -179.99967
10 Torsion 2 4 1 3 179.99969
11 Torsion 3 2 1 4 179.99967
12 Torsion 2 3 1 4 -179.99969
XYZ format geometry
-------------------
4
geometry
C -0.53886125 0.00000000 -0.00000062
O 0.68576875 0.00000000 -0.00000062
H -1.12649125 -0.50679000 -0.78203062
H -1.12649125 0.50679000 0.78203937
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 O | 1 C | 2.31422 | 1.22463
3 H | 1 C | 2.08189 | 1.10169
4 H | 1 C | 2.08190 | 1.10169
------------------------------------------------------------------------------
number of included internuclear distances: 3
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 O | 1 C | 3 H | 122.23
2 O | 1 C | 4 H | 122.23
3 H | 1 C | 4 H | 115.53
------------------------------------------------------------------------------
number of included internuclear angles: 3
==============================================================================
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
----------------------------
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
11 12
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 -0.53886125 0.00000000 -0.00000062
2 O 8.0000 0.68576875 0.00000000 -0.00000062
3 H 1.0000 -1.12649125 -0.50679000 -0.78203063
4 H 1.0000 -1.12649125 0.50679000 0.78203938
Atomic Mass
-----------
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 30.9441352156
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C1H2O1 charge=0 mult=1 vtag= osmiles:C=O:osmiles machinejob:cascade
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 : 4
No. of electrons : 16
Alpha electrons : 8
Beta electrons : 8
Charge : 0
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: 78
number of shells: 34
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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: 188
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: -113.44653992
Non-variational initial energy
------------------------------
Total energy = -114.071273
1-e energy = -215.323259
2-e energy = 70.307851
HOMO = -0.337974
LUMO = -0.055879
Time after variat. SCF: 2.6
Time prior to 1st pass: 2.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62256574
Stack Space remaining (MW): 62.26 62258628
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -114.3993487001 -1.45D+02 1.19D-02 8.82D-01 2.7
d= 0,ls=0.0,diis 2 -114.2802100173 1.19D-01 7.43D-03 2.28D+00 2.8
d= 0,ls=0.0,diis 3 -114.4897003873 -2.09D-01 7.20D-04 1.18D-02 2.8
d= 0,ls=0.0,diis 4 -114.4906745144 -9.74D-04 2.85D-04 1.74D-03 2.9
d= 0,ls=0.0,diis 5 -114.4908588228 -1.84D-04 1.02D-04 1.09D-04 2.9
Resetting Diis
d= 0,ls=0.0,diis 6 -114.4908747091 -1.59D-05 3.24D-05 1.04D-05 3.0
d= 0,ls=0.0,diis 7 -114.4908759209 -1.21D-06 3.79D-06 4.88D-08 3.0
d= 0,ls=0.0,diis 8 -114.4908759277 -6.82D-09 1.00D-06 2.39D-08 3.1
Total DFT energy = -114.490875927704
One electron energy = -216.742459183846
Coulomb energy = 85.942369827697
Exchange-Corr. energy = -14.634921787142
Nuclear repulsion energy = 30.944135215587
Numeric. integr. density = 16.000000686168
Total iterative time = 0.4s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.965488D+01
MO Center= 6.9D-01, 5.2D-12, -6.3D-07, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.553949 2 O s 31 0.464619 2 O s
Vector 2 Occ=2.000000D+00 E=-1.064955D+01
MO Center= -5.4D-01, 5.2D-10, -6.2D-07, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566378 1 C s 2 0.453610 1 C s
Vector 3 Occ=2.000000D+00 E=-1.179965D+00
MO Center= 3.4D-01, -1.1D-07, -7.2D-07, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.495864 2 O s 39 0.282467 2 O s
6 0.215771 1 C s 31 -0.167545 2 O s
Vector 4 Occ=2.000000D+00 E=-7.348525D-01
MO Center= -6.3D-01, -4.3D-06, -5.1D-06, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.441009 1 C s 35 -0.237170 2 O s
39 -0.226657 2 O s
Vector 5 Occ=2.000000D+00 E=-5.779647D-01
MO Center= -3.9D-01, 8.4D-07, 2.1D-06, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.237042 1 C pz 38 0.178884 2 O pz
60 -0.169202 3 H s 70 0.169203 4 H s
5 0.163509 1 C pz 8 0.153613 1 C py
Vector 6 Occ=2.000000D+00 E=-5.377749D-01
MO Center= 4.3D-01, 2.0D-06, 3.4D-06, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.347670 2 O px 39 0.260255 2 O s
7 -0.251306 1 C px 32 0.241464 2 O px
40 0.232117 2 O px 35 0.197246 2 O s
3 -0.170823 1 C px
Vector 7 Occ=2.000000D+00 E=-4.696916D-01
MO Center= 2.5D-01, 5.3D-07, -1.0D-06, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.290552 2 O py 41 0.244638 2 O py
8 0.211195 1 C py 33 0.191792 2 O py
38 -0.188290 2 O pz 42 -0.158536 2 O pz
Vector 8 Occ=2.000000D+00 E=-3.517346D-01
MO Center= 1.1D-01, 1.5D-06, 2.9D-06, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.325259 2 O pz 42 0.302840 2 O pz
34 0.220262 2 O pz 37 0.210781 2 O py
41 0.196252 2 O py 60 0.162900 3 H s
70 -0.162901 4 H s 61 0.155527 3 H s
71 -0.155528 4 H s
Vector 9 Occ=0.000000D+00 E=-1.825108D-02
MO Center= -4.2D-01, 4.9D-07, -1.0D-06, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.433439 1 C py 12 0.366334 1 C py
45 -0.316771 2 O py 17 -0.280886 1 C pz
8 0.244698 1 C py 13 -0.237399 1 C pz
41 -0.232356 2 O py 37 -0.228536 2 O py
46 0.205280 2 O pz 9 -0.158574 1 C pz
Vector 10 Occ=0.000000D+00 E= 4.314380D-04
MO Center= -2.0D+00, -4.2D-06, -1.8D-06, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.764976 1 C s 62 -1.858161 3 H s
72 -1.858138 4 H s 15 -0.296409 1 C px
10 -0.292648 1 C s 6 0.249100 1 C s
Vector 11 Occ=0.000000D+00 E= 2.831639D-02
MO Center= -1.8D+00, 1.6D-06, 1.3D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 3.665197 3 H s 72 -3.665189 4 H s
17 1.191092 1 C pz 16 0.771875 1 C py
61 -0.220427 3 H s 71 0.220430 4 H s
Vector 12 Occ=0.000000D+00 E= 4.420651D-02
MO Center= 1.1D-01, 1.4D-07, 4.1D-07, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.586434 2 O s 15 -1.735450 1 C px
14 -1.554990 1 C s 10 -1.164032 1 C s
39 -0.397354 2 O s 44 -0.362155 2 O px
6 0.259400 1 C s 11 -0.242746 1 C px
35 0.223101 2 O s 24 0.177815 1 C dxx
Vector 13 Occ=0.000000D+00 E= 7.067411D-02
MO Center= -6.2D-01, 3.8D-07, -8.9D-07, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.060516 1 C py 17 -0.687257 1 C pz
12 -0.496463 1 C py 13 0.321728 1 C pz
8 -0.155822 1 C py 41 0.154487 2 O py
Vector 14 Occ=0.000000D+00 E= 1.097469D-01
MO Center= -6.1D-01, 1.6D-05, 1.5D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 6.421681 3 H s 72 -6.421767 4 H s
17 4.917226 1 C pz 16 3.186559 1 C py
61 1.180707 3 H s 71 -1.180743 4 H s
46 -0.725579 2 O pz 45 -0.470205 2 O py
Vector 15 Occ=0.000000D+00 E= 1.147650D-01
MO Center= -1.5D+00, -1.9D-05, -2.4D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.404314 1 C s 62 -4.011041 3 H s
72 -4.010754 4 H s 43 -2.110009 2 O s
15 -1.853125 1 C px 61 -1.388591 3 H s
71 -1.388543 4 H s 44 0.721625 2 O px
11 0.347412 1 C px 24 0.178879 1 C dxx
Vector 16 Occ=0.000000D+00 E= 1.574709D-01
MO Center= -1.2D+00, 1.1D-05, 2.3D-05, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.956246 1 C s 61 -2.229343 3 H s
71 -2.229363 4 H s 6 -1.011329 1 C s
62 1.000905 3 H s 72 1.000952 4 H s
44 0.777314 2 O px 24 -0.759155 1 C dxx
29 -0.716246 1 C dzz 27 -0.707131 1 C dyy
Vector 17 Occ=0.000000D+00 E= 1.962336D-01
MO Center= 1.4D+00, 8.8D-07, 1.9D-06, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.326799 1 C s 43 -2.923415 2 O s
44 2.834388 2 O px 6 -1.428892 1 C s
14 1.309566 1 C s 11 0.963846 1 C px
61 0.866750 3 H s 71 0.866761 4 H s
29 -0.796499 1 C dzz 24 -0.760363 1 C dxx
Vector 18 Occ=0.000000D+00 E= 2.206793D-01
MO Center= -1.3D+00, -1.5D-05, -1.7D-05, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 2.799474 3 H s 71 -2.799386 4 H s
62 -1.669879 3 H s 72 1.669872 4 H s
13 1.480036 1 C pz 12 0.959123 1 C py
9 0.287741 1 C pz 42 -0.264722 2 O pz
60 0.208454 3 H s 70 -0.208446 4 H s
Vector 19 Occ=0.000000D+00 E= 2.423076D-01
MO Center= 6.7D-01, 9.6D-07, -1.2D-06, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.630669 2 O py 46 -1.056739 2 O pz
16 -0.785498 1 C py 41 -0.520752 2 O py
17 0.509035 1 C pz 42 0.337468 2 O pz
12 -0.182559 1 C py
Vector 20 Occ=0.000000D+00 E= 2.766149D-01
MO Center= 2.3D-01, 8.1D-07, 8.7D-07, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.480289 2 O s 14 -3.322844 1 C s
39 -3.063265 2 O s 10 -1.820522 1 C s
15 -1.517295 1 C px 6 0.623293 1 C s
44 -0.557560 2 O px 11 0.542463 1 C px
27 0.331174 1 C dyy 29 0.329940 1 C dzz
Vector 21 Occ=0.000000D+00 E= 3.109964D-01
MO Center= 7.3D-01, -4.9D-07, -9.1D-06, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 4.799030 3 H s 72 -4.798978 4 H s
17 4.600104 1 C pz 16 2.981052 1 C py
46 -2.697724 2 O pz 45 -1.748233 2 O py
61 1.516004 3 H s 71 -1.515958 4 H s
13 1.242771 1 C pz 12 0.805365 1 C py
Vector 22 Occ=0.000000D+00 E= 3.861586D-01
MO Center= -1.4D-01, 5.5D-08, 1.8D-06, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -8.944834 2 O s 10 8.856206 1 C s
14 6.503799 1 C s 11 4.329611 1 C px
44 2.975654 2 O px 39 -1.943403 2 O s
40 1.554517 2 O px 62 -1.516880 3 H s
72 -1.516881 4 H s 6 -1.155771 1 C s
Vector 23 Occ=0.000000D+00 E= 4.862173D-01
MO Center= -8.7D-01, 9.2D-06, 2.2D-05, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.823537 1 C s 14 -3.897952 1 C s
43 -2.603666 2 O s 6 -2.003969 1 C s
61 2.000225 3 H s 71 2.000311 4 H s
15 1.308263 1 C px 24 -1.279743 1 C dxx
29 -1.225335 1 C dzz 62 1.139875 3 H s
Vector 24 Occ=0.000000D+00 E= 5.045805D-01
MO Center= -5.1D-01, 1.2D-05, 1.2D-05, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.638564 1 C pz 61 1.368171 3 H s
71 -1.368402 4 H s 60 -1.332652 3 H s
70 1.332653 4 H s 62 1.296302 3 H s
72 -1.296003 4 H s 13 -1.096261 1 C pz
16 1.061855 1 C py 12 -0.710421 1 C py
center of mass
--------------
x = 0.14053747 y = 0.00000000 z = -0.00000055
moments of inertia (a.u.)
------------------
6.250863760673 0.000000000000 0.000043219064
0.000000000000 52.248583142351 -2.852771726216
0.000043219064 -2.852771726216 49.695140042208
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -8.000000 -8.000000 16.000000
1 1 0 0 -1.023018 -0.511509 -0.511509 0.000000
1 0 1 0 -0.000002 -0.000001 -0.000001 0.000000
1 0 0 1 -0.000001 -0.000001 -0.000001 0.000000
2 2 0 0 -8.986800 -18.853407 -18.853407 28.720013
2 1 1 0 0.000005 0.000003 0.000003 0.000000
2 1 0 1 0.000006 0.000023 0.000023 -0.000040
2 0 2 0 -8.744684 -5.289520 -5.289520 1.834356
2 0 1 1 0.063539 -1.383541 -1.383541 2.830622
2 0 0 2 -8.687812 -6.527893 -6.527893 4.367974
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 4
No. of electrons : 16
Alpha electrons : 8
Beta electrons : 8
Charge : 0
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: 78
number of shells: 34
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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: 188
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: ovc theory=dft xc=m06-2x formula=C1H2O1 charge=0 mult=1 vtag= osmiles:C=O:osmiles machinejob:cascade
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.018300 0.000000 -0.000001 -0.039880 -0.000002 -0.000004
2 O 1.295915 0.000000 -0.000001 0.046912 -0.000000 0.000000
3 H -2.128760 -0.957694 -1.477824 -0.003515 0.000394 0.000608
4 H -2.128760 0.957694 1.477840 -0.003517 -0.000392 -0.000605
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 0.15 |
----------------------------------------
| WALL | 0.01 | 0.20 |
----------------------------------------
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -114.49087593 0.0D+00 0.04691 0.01358 0.00000 0.00000 22.3
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 1.22463 0.04691
2 Stretch 1 3 1.10169 0.00126
3 Stretch 1 4 1.10169 0.00127
4 Bend 2 1 3 122.23484 0.00123
5 Bend 2 1 4 122.23460 0.00123
6 Bend 3 1 4 115.53056 -0.00247
7 Torsion 2 1 3 4 179.99969 -0.00000
8 Torsion 2 1 4 3 -179.99969 0.00000
9 Torsion 3 1 2 4 -179.99967 0.00000
10 Torsion 2 4 1 3 179.99969 -0.00000
11 Torsion 3 2 1 4 179.99967 -0.00000
12 Torsion 2 3 1 4 -179.99969 0.00000
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C1H2O1 charge=0 mult=1 vtag= osmiles:C=O:osmiles machinejob:cascade
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 : 4
No. of electrons : 16
Alpha electrons : 8
Beta electrons : 8
Charge : 0
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: 78
number of shells: 34
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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: 188
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: ovc theory=dft xc=m06-2x formula=C1H2O1 charge=0 mult=1 vtag= osmiles:C=O:osmiles machinejob:cascade
Time after variat. SCF: 3.5
Time prior to 1st pass: 3.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62256574
Stack Space remaining (MW): 62.26 62258628
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -114.4902300557 -1.46D+02 7.32D-04 1.60D-02 3.5
d= 0,ls=0.0,diis 2 -114.4915196080 -1.29D-03 3.62D-04 1.92D-03 3.6
d= 0,ls=0.0,diis 3 -114.4916160551 -9.64D-05 1.64D-04 8.85D-04 3.6
d= 0,ls=0.0,diis 4 -114.4916831170 -6.71D-05 5.40D-05 1.22D-04 3.7
d= 0,ls=0.0,diis 5 -114.4916942670 -1.11D-05 1.52D-05 2.44D-06 3.7
d= 0,ls=0.0,diis 6 -114.4916946292 -3.62D-07 2.87D-06 3.96D-08 3.8
Total DFT energy = -114.491694629247
One electron energy = -218.514411166308
Coulomb energy = 86.832621318639
Exchange-Corr. energy = -14.680264388179
Nuclear repulsion energy = 31.870359606600
Numeric. integr. density = 15.999999391255
Total iterative time = 0.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.965035D+01
MO Center= 6.4D-01, 4.4D-07, 7.4D-08, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.553929 2 O s 31 0.464586 2 O s
Vector 2 Occ=2.000000D+00 E=-1.064043D+01
MO Center= -5.3D-01, 8.5D-07, 9.4D-07, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566296 1 C s 2 0.453658 1 C s
Vector 3 Occ=2.000000D+00 E=-1.205787D+00
MO Center= 3.0D-01, 5.9D-07, 4.1D-07, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.488918 2 O s 39 0.270693 2 O s
6 0.222529 1 C s 31 -0.166414 2 O s
Vector 4 Occ=2.000000D+00 E=-7.268675D-01
MO Center= -6.2D-01, -1.8D-07, 1.3D-06, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.439205 1 C s 35 -0.240754 2 O s
39 -0.235845 2 O s
Vector 5 Occ=2.000000D+00 E=-5.883743D-01
MO Center= -3.4D-01, 2.0D-07, 1.2D-06, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.235290 1 C pz 38 0.190463 2 O pz
5 0.162029 1 C pz 60 -0.158650 3 H s
70 0.158661 4 H s 8 0.152477 1 C py
Vector 6 Occ=2.000000D+00 E=-5.448480D-01
MO Center= 4.2D-01, 1.0D-07, 5.9D-07, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.348074 2 O px 39 0.265874 2 O s
7 -0.249375 1 C px 32 0.244730 2 O px
40 0.226357 2 O px 35 0.200811 2 O s
3 -0.172351 1 C px
Vector 7 Occ=2.000000D+00 E=-4.858100D-01
MO Center= 2.3D-01, 1.2D-06, -6.2D-08, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.291345 2 O py 41 0.240529 2 O py
8 0.212229 1 C py 33 0.191936 2 O py
38 -0.188803 2 O pz 42 -0.155873 2 O pz
Vector 8 Occ=2.000000D+00 E=-3.467449D-01
MO Center= 2.4D-02, 4.8D-07, 1.4D-06, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.318744 2 O pz 42 0.297612 2 O pz
34 0.215030 2 O pz 37 0.206559 2 O py
41 0.192865 2 O py 60 0.174896 3 H s
70 -0.174888 4 H s 61 0.164619 3 H s
71 -0.164629 4 H s
Vector 9 Occ=0.000000D+00 E=-6.942021D-03
MO Center= -4.9D-01, 1.9D-05, -1.1D-05, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.513333 1 C py 12 0.356033 1 C py
45 -0.349619 2 O py 17 -0.332661 1 C pz
8 0.230256 1 C py 13 -0.230724 1 C pz
46 0.226568 2 O pz 37 -0.224143 2 O py
41 -0.225224 2 O py
Vector 10 Occ=0.000000D+00 E= 1.658919D-03
MO Center= -1.9D+00, -2.8D-05, 1.3D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.792413 1 C s 62 -1.882962 3 H s
72 -1.882821 4 H s 10 -0.320237 1 C s
15 -0.317078 1 C px 6 0.252498 1 C s
Vector 11 Occ=0.000000D+00 E= 2.893617D-02
MO Center= -1.8D+00, 8.5D-06, 2.3D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 3.676922 3 H s 72 -3.676856 4 H s
17 1.205206 1 C pz 16 0.781022 1 C py
61 -0.239729 3 H s 71 0.239744 4 H s
46 -0.151717 2 O pz
Vector 12 Occ=0.000000D+00 E= 4.477509D-02
MO Center= 7.7D-02, -8.5D-05, -1.4D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.658453 2 O s 14 -1.747072 1 C s
15 -1.710491 1 C px 10 -1.220568 1 C s
39 -0.372314 2 O s 44 -0.352460 2 O px
6 0.271487 1 C s 11 -0.255614 1 C px
35 0.218153 2 O s 24 0.175388 1 C dxx
Vector 13 Occ=0.000000D+00 E= 7.312352D-02
MO Center= -5.4D-01, -4.3D-05, 2.9D-05, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.020285 1 C py 17 -0.661187 1 C pz
12 -0.530659 1 C py 13 0.343888 1 C pz
41 0.177082 2 O py 8 -0.170495 1 C py
Vector 14 Occ=0.000000D+00 E= 1.086949D-01
MO Center= -6.1D-01, -3.2D-04, -5.0D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 6.549329 3 H s 72 -6.545466 4 H s
17 5.019134 1 C pz 16 3.252600 1 C py
61 1.197508 3 H s 71 -1.196229 4 H s
46 -0.749339 2 O pz 45 -0.485602 2 O py
Vector 15 Occ=0.000000D+00 E= 1.144121D-01
MO Center= -1.5D+00, 4.2D-04, 5.7D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.471566 1 C s 62 -4.000402 3 H s
72 -4.006581 4 H s 43 -2.362245 2 O s
15 -1.800023 1 C px 61 -1.390020 3 H s
71 -1.391050 4 H s 44 0.782734 2 O px
11 0.435493 1 C px 10 0.410404 1 C s
Vector 16 Occ=0.000000D+00 E= 1.587208D-01
MO Center= -1.1D+00, 3.3D-05, 5.1D-05, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.230294 1 C s 61 -2.151852 3 H s
71 -2.151939 4 H s 6 -1.127919 1 C s
62 1.074345 3 H s 72 1.074510 4 H s
43 -0.910370 2 O s 44 0.883869 2 O px
24 -0.816261 1 C dxx 14 -0.781917 1 C s
Vector 17 Occ=0.000000D+00 E= 1.949791D-01
MO Center= 1.3D+00, -4.7D-06, -3.1D-06, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.604996 1 C s 43 -3.353983 2 O s
44 2.951581 2 O px 6 -1.496284 1 C s
14 1.474675 1 C s 11 1.073439 1 C px
61 0.997809 3 H s 71 0.997821 4 H s
29 -0.833926 1 C dzz 27 -0.788606 1 C dyy
Vector 18 Occ=0.000000D+00 E= 2.262289D-01
MO Center= -1.2D+00, -2.5D-05, -3.3D-05, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 2.878215 3 H s 71 -2.878201 4 H s
13 1.521942 1 C pz 62 -1.518631 3 H s
72 1.518579 4 H s 12 0.986279 1 C py
9 0.288174 1 C pz 42 -0.284230 2 O pz
17 0.200761 1 C pz 60 0.192509 3 H s
Vector 19 Occ=0.000000D+00 E= 2.422916D-01
MO Center= 6.1D-01, -4.9D-06, 3.9D-06, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.659276 2 O py 46 -1.075278 2 O pz
16 -0.825438 1 C py 17 0.534917 1 C pz
41 -0.525457 2 O py 42 0.340517 2 O pz
12 -0.174348 1 C py
Vector 20 Occ=0.000000D+00 E= 2.814109D-01
MO Center= 3.0D-01, -6.9D-05, -1.2D-04, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.074974 2 O s 14 -3.700050 1 C s
39 -2.928866 2 O s 10 -2.284617 1 C s
15 -1.530764 1 C px 6 0.665437 1 C s
44 -0.639200 2 O px 62 0.386154 3 H s
29 0.384082 1 C dzz 72 0.385518 4 H s
Vector 21 Occ=0.000000D+00 E= 3.118292D-01
MO Center= 6.7D-01, 6.4D-05, 9.1D-05, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 5.039793 3 H s 72 -5.039665 4 H s
17 4.826970 1 C pz 16 3.128070 1 C py
46 -2.789871 2 O pz 45 -1.807948 2 O py
61 1.534307 3 H s 71 -1.534380 4 H s
13 1.281792 1 C pz 12 0.830652 1 C py
Vector 22 Occ=0.000000D+00 E= 3.959064D-01
MO Center= -3.7D-01, 2.5D-05, 4.0D-05, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.636084 1 C s 43 -9.294198 2 O s
14 6.990465 1 C s 11 4.717008 1 C px
44 3.098927 2 O px 39 -2.786823 2 O s
40 1.690175 2 O px 62 -1.659906 3 H s
72 -1.660570 4 H s 6 -1.077495 1 C s
Vector 23 Occ=0.000000D+00 E= 4.904828D-01
MO Center= -7.0D-01, -2.0D-05, -1.2D-05, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.832946 1 C s 43 -3.765306 2 O s
14 -3.253814 1 C s 6 -2.439346 1 C s
61 1.932895 3 H s 71 1.933002 4 H s
29 -1.495626 1 C dzz 24 -1.460229 1 C dxx
44 1.417130 2 O px 11 1.402099 1 C px
Vector 24 Occ=0.000000D+00 E= 5.175064D-01
MO Center= -4.7D-01, 4.3D-05, 5.4D-05, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.566028 1 C pz 60 -1.403684 3 H s
70 1.403810 4 H s 13 -1.310343 1 C pz
62 1.301737 3 H s 72 -1.301409 4 H s
61 1.161531 3 H s 71 -1.162114 4 H s
16 1.014849 1 C py 12 -0.849155 1 C py
center of mass
--------------
x = 0.10552744 y = 0.00000100 z = 0.00000119
moments of inertia (a.u.)
------------------
6.324737615148 -0.000003647220 0.000041127435
-0.000003647220 48.915831976481 -2.886486305773
0.000041127435 -2.886486305773 46.332211817542
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -8.000000 -8.000000 16.000000
1 1 0 0 -0.937711 -0.222819 -0.222819 -0.492073
1 0 1 0 -0.000000 -0.000007 -0.000007 0.000014
1 0 0 1 0.000002 -0.000011 -0.000011 0.000024
2 2 0 0 -9.050013 -17.903275 -17.903275 26.756537
2 1 1 0 0.000007 -0.000000 -0.000000 0.000008
2 1 0 1 0.000006 0.000017 0.000017 -0.000028
2 0 2 0 -8.663372 -5.259704 -5.259704 1.856035
2 0 1 1 0.028296 -1.417889 -1.417889 2.864075
2 0 0 2 -8.638045 -6.528820 -6.528820 4.419596
Line search:
step= 1.00 grad=-4.3D-03 hess= 3.5D-03 energy= -114.491695 mode=downhill
new step= 0.62 predicted energy= -114.492199
--------
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 -0.53559583 0.00000052 0.00000034
2 O 8.0000 0.66044437 0.00000027 -0.00000019
3 H 1.0000 -1.11546257 -0.50864705 -0.78489635
4 H 1.0000 -1.11546098 0.50864626 0.78490370
Atomic Mass
-----------
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 31.5087853002
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.3041391778 0.0000085684 0.0000148496
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C1H2O1 charge=0 mult=1 vtag= osmiles:C=O:osmiles machinejob:cascade
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 : 4
No. of electrons : 16
Alpha electrons : 8
Beta electrons : 8
Charge : 0
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: 78
number of shells: 34
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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: 188
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: ovc theory=dft xc=m06-2x formula=C1H2O1 charge=0 mult=1 vtag= osmiles:C=O:osmiles machinejob:cascade
Time after variat. SCF: 3.8
Time prior to 1st pass: 3.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62256574
Stack Space remaining (MW): 62.26 62258628
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -114.4920274914 -1.46D+02 2.86D-04 2.49D-03 3.9
d= 0,ls=0.0,diis 2 -114.4922228323 -1.95D-04 1.40D-04 2.85D-04 3.9
d= 0,ls=0.0,diis 3 -114.4922365951 -1.38D-05 6.46D-05 1.39D-04 4.0
d= 0,ls=0.0,diis 4 -114.4922470880 -1.05D-05 2.15D-05 1.99D-05 4.0
d= 0,ls=0.0,diis 5 -114.4922489146 -1.83D-06 6.04D-06 3.42D-07 4.1
d= 0,ls=0.0,diis 6 -114.4922489685 -5.38D-08 1.13D-06 6.05D-09 4.1
Total DFT energy = -114.492248968471
One electron energy = -217.825090511076
Coulomb energy = 86.486555265873
Exchange-Corr. energy = -14.662499023471
Nuclear repulsion energy = 31.508785300204
Numeric. integr. density = 16.000000071828
Total iterative time = 0.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.965211D+01
MO Center= 6.6D-01, 2.7D-07, -1.9D-07, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.553937 2 O s 31 0.464600 2 O s
Vector 2 Occ=2.000000D+00 E=-1.064395D+01
MO Center= -5.4D-01, 5.2D-07, 3.4D-07, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566329 1 C s 2 0.453641 1 C s
Vector 3 Occ=2.000000D+00 E=-1.195702D+00
MO Center= 3.1D-01, 3.4D-07, 3.3D-08, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.491554 2 O s 39 0.275122 2 O s
6 0.219888 1 C s 31 -0.166807 2 O s
Vector 4 Occ=2.000000D+00 E=-7.299484D-01
MO Center= -6.2D-01, -1.8D-06, -1.1D-06, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.439792 1 C s 35 -0.239423 2 O s
39 -0.232251 2 O s
Vector 5 Occ=2.000000D+00 E=-5.841937D-01
MO Center= -3.6D-01, 5.0D-07, 1.6D-06, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.235961 1 C pz 38 0.186086 2 O pz
5 0.162556 1 C pz 60 -0.162741 3 H s
70 0.162755 4 H s 8 0.152912 1 C py
Vector 6 Occ=2.000000D+00 E=-5.421274D-01
MO Center= 4.2D-01, 5.8D-07, 1.4D-06, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.348019 2 O px 39 0.263924 2 O s
7 -0.250125 1 C px 32 0.243476 2 O px
40 0.228612 2 O px 35 0.199478 2 O s
3 -0.171712 1 C px
Vector 7 Occ=2.000000D+00 E=-4.794638D-01
MO Center= 2.4D-01, 1.0D-06, -4.6D-07, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.291018 2 O py 41 0.242139 2 O py
8 0.211865 1 C py 33 0.191850 2 O py
38 -0.188591 2 O pz 42 -0.156916 2 O pz
Vector 8 Occ=2.000000D+00 E=-3.487526D-01
MO Center= 5.8D-02, 9.4D-07, 2.1D-06, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.321267 2 O pz 42 0.299628 2 O pz
34 0.217053 2 O pz 37 0.208194 2 O py
41 0.194171 2 O py 60 0.170392 3 H s
70 -0.170382 4 H s 61 0.161118 3 H s
71 -0.161132 4 H s
Vector 9 Occ=0.000000D+00 E=-1.123753D-02
MO Center= -4.6D-01, 2.1D-05, -1.3D-05, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.480692 1 C py 12 0.361062 1 C py
45 -0.336799 2 O py 17 -0.311508 1 C pz
8 0.236314 1 C py 13 -0.233983 1 C pz
41 -0.228538 2 O py 37 -0.226137 2 O py
46 0.218259 2 O pz 9 -0.153141 1 C pz
Vector 10 Occ=0.000000D+00 E= 1.192976D-03
MO Center= -1.9D+00, -3.6D-05, 1.5D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.781754 1 C s 62 -1.873507 3 H s
72 -1.873324 4 H s 10 -0.310033 1 C s
15 -0.309003 1 C px 6 0.251095 1 C s
Vector 11 Occ=0.000000D+00 E= 2.869486D-02
MO Center= -1.8D+00, 4.3D-06, 1.7D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 3.672186 3 H s 72 -3.672135 4 H s
17 1.199695 1 C pz 16 0.777451 1 C py
61 -0.232065 3 H s 71 0.232106 4 H s
Vector 12 Occ=0.000000D+00 E= 4.457137D-02
MO Center= 8.9D-02, -4.3D-05, -8.9D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.630074 2 O s 15 -1.720449 1 C px
14 -1.672278 1 C s 10 -1.197359 1 C s
39 -0.382677 2 O s 44 -0.355724 2 O px
6 0.267029 1 C s 11 -0.250266 1 C px
35 0.220029 2 O s 24 0.176244 1 C dxx
Vector 13 Occ=0.000000D+00 E= 7.207193D-02
MO Center= -5.7D-01, -1.4D-05, 1.0D-05, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.037698 1 C py 17 -0.672471 1 C pz
12 -0.516398 1 C py 13 0.334647 1 C pz
41 0.167936 2 O py 8 -0.164544 1 C py
Vector 14 Occ=0.000000D+00 E= 1.091071D-01
MO Center= -6.1D-01, -4.2D-04, -6.5D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 6.502187 3 H s 72 -6.497441 4 H s
17 4.980504 1 C pz 16 3.227566 1 C py
61 1.191454 3 H s 71 -1.189712 4 H s
46 -0.740344 2 O pz 45 -0.479773 2 O py
Vector 15 Occ=0.000000D+00 E= 1.145557D-01
MO Center= -1.5D+00, 5.0D-04, 7.4D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.444568 1 C s 62 -4.002033 3 H s
72 -4.009633 4 H s 43 -2.262427 2 O s
15 -1.820160 1 C px 61 -1.390260 3 H s
71 -1.391393 4 H s 44 0.758518 2 O px
11 0.400615 1 C px 10 0.276570 1 C s
Vector 16 Occ=0.000000D+00 E= 1.582688D-01
MO Center= -1.2D+00, 1.5D-05, 2.6D-05, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.122744 1 C s 61 -2.182617 3 H s
71 -2.182736 4 H s 6 -1.082434 1 C s
62 1.048020 3 H s 72 1.047933 4 H s
44 0.841656 2 O px 43 -0.825421 2 O s
24 -0.794237 1 C dxx 29 -0.753316 1 C dzz
Vector 17 Occ=0.000000D+00 E= 1.954676D-01
MO Center= 1.3D+00, 2.9D-06, 1.8D-06, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.497286 1 C s 43 -3.186736 2 O s
44 2.906656 2 O px 6 -1.471768 1 C s
14 1.408971 1 C s 11 1.030760 1 C px
61 0.946942 3 H s 71 0.947005 4 H s
29 -0.820365 1 C dzz 27 -0.776231 1 C dyy
Vector 18 Occ=0.000000D+00 E= 2.240842D-01
MO Center= -1.3D+00, -3.9D-05, -5.4D-05, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 2.847943 3 H s 71 -2.847920 4 H s
62 -1.576788 3 H s 72 1.576656 4 H s
13 1.505437 1 C pz 12 0.975584 1 C py
9 0.287974 1 C pz 42 -0.276567 2 O pz
60 0.198681 3 H s 70 -0.198663 4 H s
Vector 19 Occ=0.000000D+00 E= 2.423079D-01
MO Center= 6.3D-01, -1.8D-05, 1.2D-05, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.648344 2 O py 46 -1.068193 2 O pz
16 -0.809896 1 C py 17 0.524845 1 C pz
41 -0.523520 2 O py 42 0.339262 2 O pz
12 -0.177873 1 C py
Vector 20 Occ=0.000000D+00 E= 2.797916D-01
MO Center= 2.7D-01, -3.0D-05, -7.4D-05, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.854317 2 O s 14 -3.559894 1 C s
39 -2.989677 2 O s 10 -2.101972 1 C s
15 -1.527499 1 C px 6 0.650532 1 C s
44 -0.609895 2 O px 11 0.377460 1 C px
29 0.363790 1 C dzz 27 0.360349 1 C dyy
Vector 21 Occ=0.000000D+00 E= 3.115553D-01
MO Center= 6.9D-01, 3.9D-05, 5.3D-05, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 4.946763 3 H s 72 -4.946755 4 H s
17 4.739747 1 C pz 16 3.071546 1 C py
46 -2.754356 2 O pz 45 -1.784933 2 O py
61 1.528446 3 H s 71 -1.528494 4 H s
13 1.267445 1 C pz 12 0.821355 1 C py
Vector 22 Occ=0.000000D+00 E= 3.924678D-01
MO Center= -2.9D-01, 2.1D-05, 3.4D-05, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.362753 1 C s 43 -9.161728 2 O s
14 6.805076 1 C s 11 4.581771 1 C px
44 3.057117 2 O px 39 -2.475443 2 O s
40 1.643629 2 O px 62 -1.606355 3 H s
72 -1.606942 4 H s 6 -1.117064 1 C s
Vector 23 Occ=0.000000D+00 E= 4.887958D-01
MO Center= -7.7D-01, -1.4D-05, -1.3D-05, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.070031 1 C s 14 -3.512172 1 C s
43 -3.312651 2 O s 6 -2.281927 1 C s
61 1.957511 3 H s 71 1.957608 4 H s
24 -1.395761 1 C dxx 29 -1.397213 1 C dzz
15 1.252571 1 C px 44 1.240579 2 O px
Vector 24 Occ=0.000000D+00 E= 5.124728D-01
MO Center= -4.9D-01, 9.3D-07, -5.7D-06, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.597412 1 C pz 60 -1.375119 3 H s
70 1.375089 4 H s 62 1.301757 3 H s
72 -1.301914 4 H s 61 1.245918 3 H s
71 -1.245679 4 H s 13 -1.222527 1 C pz
16 1.035187 1 C py 12 -0.792246 1 C py
center of mass
--------------
x = 0.11889863 y = 0.00000062 z = 0.00000053
moments of inertia (a.u.)
------------------
6.296748439697 -0.000002251174 0.000041996517
-0.000002251174 50.173736575591 -2.873712594571
0.000041996517 -2.873712594571 47.601549839200
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -8.000000 -8.000000 16.000000
1 1 0 0 -0.971084 -0.333473 -0.333473 -0.304139
1 0 1 0 -0.000001 -0.000005 -0.000005 0.000009
1 0 0 1 0.000001 -0.000007 -0.000007 0.000015
2 2 0 0 -9.025142 -18.259707 -18.259707 27.494272
2 1 1 0 0.000011 0.000003 0.000003 0.000005
2 1 0 1 0.000012 0.000022 0.000022 -0.000032
2 0 2 0 -8.694295 -5.271058 -5.271058 1.847822
2 0 1 1 0.042478 -1.404461 -1.404461 2.851400
2 0 0 2 -8.656274 -6.528156 -6.528156 4.400037
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 4
No. of electrons : 16
Alpha electrons : 8
Beta electrons : 8
Charge : 0
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: 78
number of shells: 34
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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: 188
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: ovc theory=dft xc=m06-2x formula=C1H2O1 charge=0 mult=1 vtag= osmiles:C=O:osmiles machinejob:cascade
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.012129 0.000001 0.000001 -0.000398 -0.000001 -0.000002
2 O 1.248059 0.000001 -0.000000 0.000150 0.000000 0.000000
3 H -2.107919 -0.961204 -1.483239 0.000125 0.000715 0.001103
4 H -2.107916 0.961202 1.483253 0.000124 -0.000714 -0.001101
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 0.13 |
----------------------------------------
| WALL | 0.00 | 0.17 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -114.49224897 -1.4D-03 0.00118 0.00051 0.01653 0.04787 23.6
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 1.19604 0.00015
2 Stretch 1 3 1.10047 -0.00118
3 Stretch 1 4 1.10047 -0.00118
4 Bend 2 1 3 121.79805 0.00022
5 Bend 2 1 4 121.79791 0.00021
6 Bend 3 1 4 116.40405 -0.00043
7 Torsion 2 1 3 4 179.99970 -0.00000
8 Torsion 2 1 4 3 -179.99970 0.00000
9 Torsion 3 1 2 4 -179.99969 0.00000
10 Torsion 2 4 1 3 179.99970 -0.00000
11 Torsion 3 2 1 4 179.99969 -0.00000
12 Torsion 2 3 1 4 -179.99970 0.00000
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C1H2O1 charge=0 mult=1 vtag= osmiles:C=O:osmiles machinejob:cascade
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 : 4
No. of electrons : 16
Alpha electrons : 8
Beta electrons : 8
Charge : 0
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: 78
number of shells: 34
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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: 188
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: ovc theory=dft xc=m06-2x formula=C1H2O1 charge=0 mult=1 vtag= osmiles:C=O:osmiles machinejob:cascade
Time after variat. SCF: 4.4
Time prior to 1st pass: 4.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62256574
Stack Space remaining (MW): 62.26 62258628
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -114.4922550281 -1.46D+02 2.76D-05 1.24D-05 4.5
d= 0,ls=0.0,diis 2 -114.4922562597 -1.23D-06 8.76D-06 9.91D-07 4.5
d= 0,ls=0.0,diis 3 -114.4922562715 -1.18D-08 4.95D-06 1.02D-06 4.6
Total DFT energy = -114.492256271453
One electron energy = -217.809239585741
Coulomb energy = 86.477824578827
Exchange-Corr. energy = -14.661166551406
Nuclear repulsion energy = 31.500325286867
Numeric. integr. density = 16.000000118277
Total iterative time = 0.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.965217D+01
MO Center= 6.6D-01, 2.5D-07, -2.8D-07, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.553937 2 O s 31 0.464600 2 O s
Vector 2 Occ=2.000000D+00 E=-1.064428D+01
MO Center= -5.4D-01, 1.0D-06, 1.3D-06, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566332 1 C s 2 0.453639 1 C s
Vector 3 Occ=2.000000D+00 E=-1.195845D+00
MO Center= 3.1D-01, 4.8D-07, 2.1D-07, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.491538 2 O s 39 0.275056 2 O s
6 0.219967 1 C s 31 -0.166806 2 O s
Vector 4 Occ=2.000000D+00 E=-7.292341D-01
MO Center= -6.2D-01, 2.4D-07, 2.0D-06, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.439793 1 C s 35 -0.239908 2 O s
39 -0.232713 2 O s
Vector 5 Occ=2.000000D+00 E=-5.841477D-01
MO Center= -3.6D-01, 2.4D-07, 1.3D-06, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.235859 1 C pz 38 0.186280 2 O pz
5 0.162392 1 C pz 60 -0.162627 3 H s
70 0.162633 4 H s 8 0.152846 1 C py
Vector 6 Occ=2.000000D+00 E=-5.419829D-01
MO Center= 4.2D-01, -1.3D-07, 1.1D-07, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.347874 2 O px 39 0.263473 2 O s
7 -0.250320 1 C px 32 0.243380 2 O px
40 0.228492 2 O px 35 0.198931 2 O s
3 -0.171887 1 C px
Vector 7 Occ=2.000000D+00 E=-4.795537D-01
MO Center= 2.4D-01, 1.2D-06, -1.5D-07, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.291031 2 O py 41 0.242125 2 O py
8 0.211860 1 C py 33 0.191858 2 O py
38 -0.188600 2 O pz 42 -0.156907 2 O pz
Vector 8 Occ=2.000000D+00 E=-3.486827D-01
MO Center= 5.7D-02, 1.9D-07, 9.1D-07, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.321147 2 O pz 42 0.299553 2 O pz
34 0.216968 2 O pz 37 0.208116 2 O py
41 0.194122 2 O py 60 0.170610 3 H s
70 -0.170605 4 H s 61 0.161224 3 H s
71 -0.161228 4 H s
Vector 9 Occ=0.000000D+00 E=-1.117654D-02
MO Center= -4.7D-01, 5.1D-06, -1.5D-06, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.481030 1 C py 12 0.361020 1 C py
45 -0.336850 2 O py 17 -0.311727 1 C pz
8 0.236297 1 C py 13 -0.233955 1 C pz
41 -0.228561 2 O py 37 -0.226120 2 O py
46 0.218292 2 O pz 9 -0.153130 1 C pz
Vector 10 Occ=0.000000D+00 E= 1.198535D-03
MO Center= -1.9D+00, 6.1D-06, 3.6D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.776270 1 C s 62 -1.871301 3 H s
72 -1.871399 4 H s 10 -0.309747 1 C s
15 -0.307571 1 C px 6 0.251378 1 C s
Vector 11 Occ=0.000000D+00 E= 2.864885D-02
MO Center= -1.8D+00, 1.1D-05, 2.7D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 3.664988 3 H s 72 -3.665004 4 H s
17 1.201820 1 C pz 16 0.778828 1 C py
61 -0.231153 3 H s 71 0.231114 4 H s
Vector 12 Occ=0.000000D+00 E= 4.457853D-02
MO Center= 8.5D-02, -1.0D-04, -1.7D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.629084 2 O s 15 -1.720270 1 C px
14 -1.673286 1 C s 10 -1.197164 1 C s
39 -0.383278 2 O s 44 -0.355374 2 O px
6 0.267020 1 C s 11 -0.249259 1 C px
35 0.220052 2 O s 24 0.176188 1 C dxx
Vector 13 Occ=0.000000D+00 E= 7.208771D-02
MO Center= -5.7D-01, 2.4D-06, 4.9D-07, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.037477 1 C py 17 -0.672328 1 C pz
12 -0.516564 1 C py 13 0.334754 1 C pz
41 0.168091 2 O py 8 -0.164616 1 C py
Vector 14 Occ=0.000000D+00 E= 1.091181D-01
MO Center= -6.1D-01, 3.6D-04, 5.5D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 6.487849 3 H s 72 -6.490866 4 H s
17 4.987000 1 C pz 16 3.231776 1 C py
61 1.191487 3 H s 71 -1.192680 4 H s
46 -0.740825 2 O pz 45 -0.480084 2 O py
Vector 15 Occ=0.000000D+00 E= 1.144478D-01
MO Center= -1.5D+00, -3.1D-04, -4.7D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.407706 1 C s 62 -3.989227 3 H s
72 -3.984236 4 H s 43 -2.269933 2 O s
15 -1.806775 1 C px 61 -1.391892 3 H s
71 -1.391009 4 H s 44 0.760460 2 O px
11 0.403603 1 C px 10 0.290789 1 C s
Vector 16 Occ=0.000000D+00 E= 1.576476D-01
MO Center= -1.2D+00, 2.9D-05, 5.0D-05, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.080431 1 C s 61 -2.163551 3 H s
71 -2.163573 4 H s 62 1.077529 3 H s
72 1.077785 4 H s 6 -1.071866 1 C s
44 0.827349 2 O px 43 -0.805964 2 O s
14 -0.801054 1 C s 24 -0.788703 1 C dxx
Vector 17 Occ=0.000000D+00 E= 1.954891D-01
MO Center= 1.3D+00, -2.2D-06, 1.2D-06, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.518614 1 C s 43 -3.186785 2 O s
44 2.909240 2 O px 6 -1.472290 1 C s
14 1.401425 1 C s 11 1.026925 1 C px
61 0.940001 3 H s 71 0.940030 4 H s
29 -0.821942 1 C dzz 27 -0.777927 1 C dyy
Vector 18 Occ=0.000000D+00 E= 2.238941D-01
MO Center= -1.2D+00, -1.3D-05, -1.5D-05, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 2.841999 3 H s 71 -2.841975 4 H s
62 -1.566824 3 H s 72 1.566816 4 H s
13 1.504029 1 C pz 12 0.974671 1 C py
9 0.287685 1 C pz 42 -0.277147 2 O pz
60 0.197230 3 H s 70 -0.197218 4 H s
Vector 19 Occ=0.000000D+00 E= 2.423002D-01
MO Center= 6.3D-01, 1.7D-05, -1.1D-05, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.648381 2 O py 46 -1.068217 2 O pz
16 -0.810119 1 C py 17 0.524990 1 C pz
41 -0.523451 2 O py 42 0.339217 2 O pz
12 -0.177610 1 C py
Vector 20 Occ=0.000000D+00 E= 2.798233D-01
MO Center= 2.7D-01, -8.3D-05, -1.2D-04, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.857018 2 O s 14 -3.554704 1 C s
39 -2.989134 2 O s 10 -2.098494 1 C s
15 -1.530258 1 C px 6 0.650087 1 C s
44 -0.610645 2 O px 11 0.375345 1 C px
29 0.363886 1 C dzz 27 0.360247 1 C dyy
Vector 21 Occ=0.000000D+00 E= 3.115940D-01
MO Center= 6.9D-01, 7.8D-05, 1.1D-04, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 4.943231 3 H s 72 -4.943092 4 H s
17 4.749121 1 C pz 16 3.077621 1 C py
46 -2.755131 2 O pz 45 -1.785436 2 O py
61 1.528592 3 H s 71 -1.528628 4 H s
13 1.265555 1 C pz 12 0.820131 1 C py
Vector 22 Occ=0.000000D+00 E= 3.923997D-01
MO Center= -2.9D-01, 1.2D-06, 1.5D-05, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.359688 1 C s 43 -9.150460 2 O s
14 6.807128 1 C s 11 4.573413 1 C px
44 3.050807 2 O px 39 -2.476350 2 O s
40 1.642936 2 O px 62 -1.603364 3 H s
72 -1.603562 4 H s 6 -1.112513 1 C s
Vector 23 Occ=0.000000D+00 E= 4.882604D-01
MO Center= -7.7D-01, -2.6D-06, 1.2D-05, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.865938 1 C s 14 -3.394468 1 C s
43 -3.330640 2 O s 6 -2.195687 1 C s
61 1.997695 3 H s 71 1.997798 4 H s
29 -1.357055 1 C dzz 24 -1.343854 1 C dxx
44 1.245205 2 O px 15 1.232596 1 C px
Vector 24 Occ=0.000000D+00 E= 5.127873D-01
MO Center= -4.9D-01, 3.4D-05, 4.4D-05, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.599660 1 C pz 60 -1.370278 3 H s
70 1.370407 4 H s 62 1.296218 3 H s
72 -1.295753 4 H s 61 1.257041 3 H s
71 -1.257626 4 H s 13 -1.209194 1 C pz
16 1.036644 1 C py 12 -0.783606 1 C py
center of mass
--------------
x = 0.11795795 y = 0.00000095 z = 0.00000112
moments of inertia (a.u.)
------------------
6.335034940823 0.000008396564 0.000064730401
0.000008396564 50.172534298813 -2.891185803418
0.000064730401 -2.891185803418 47.584707739562
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -8.000000 -8.000000 16.000000
1 1 0 0 -0.969737 -0.326268 -0.326268 -0.317201
1 0 1 0 -0.000000 -0.000007 -0.000007 0.000013
1 0 0 1 0.000002 -0.000010 -0.000010 0.000023
2 2 0 0 -9.031400 -18.251893 -18.251893 27.472387
2 1 1 0 0.000003 0.000001 0.000001 0.000002
2 1 0 1 0.000000 0.000020 0.000020 -0.000040
2 0 2 0 -8.694904 -5.276981 -5.276981 1.859057
2 0 1 1 0.046541 -1.411098 -1.411098 2.868738
2 0 0 2 -8.653246 -6.540019 -6.540019 4.426791
Line search:
step= 1.00 grad=-1.4D-05 hess= 6.3D-06 energy= -114.492256 mode=accept
new step= 1.00 predicted energy= -114.492256
--------
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 -0.53608342 0.00000103 0.00000131
2 O 8.0000 0.65980522 0.00000025 -0.00000028
3 H 1.0000 -1.11489945 -0.51019133 -0.78727941
4 H 1.0000 -1.11489735 0.51019005 0.78728589
Atomic Mass
-----------
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 31.5003252869
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.3172009975 0.0000130644 0.0000228042
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C1H2O1 charge=0 mult=1 vtag= osmiles:C=O:osmiles machinejob:cascade
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 : 4
No. of electrons : 16
Alpha electrons : 8
Beta electrons : 8
Charge : 0
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: 78
number of shells: 34
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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: 188
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: ovc theory=dft xc=m06-2x formula=C1H2O1 charge=0 mult=1 vtag= osmiles:C=O:osmiles machinejob:cascade
Time after variat. SCF: 4.6
Time prior to 1st pass: 4.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62256574
Stack Space remaining (MW): 62.26 62258628
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -114.4922563626 -1.46D+02 2.20D-06 4.53D-08 4.7
d= 0,ls=0.0,diis 2 -114.4922563595 3.08D-09 1.30D-06 8.39D-08 4.7
Total DFT energy = -114.492256359485
One electron energy = -217.809212829637
Coulomb energy = 86.477822219473
Exchange-Corr. energy = -14.661191036188
Nuclear repulsion energy = 31.500325286867
Numeric. integr. density = 16.000000118518
Total iterative time = 0.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.965208D+01
MO Center= 6.6D-01, 2.5D-07, -2.8D-07, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.553937 2 O s 31 0.464600 2 O s
Vector 2 Occ=2.000000D+00 E=-1.064422D+01
MO Center= -5.4D-01, 1.0D-06, 1.3D-06, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566331 1 C s 2 0.453640 1 C s
Vector 3 Occ=2.000000D+00 E=-1.195811D+00
MO Center= 3.1D-01, 4.8D-07, 2.2D-07, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.491533 2 O s 39 0.275055 2 O s
6 0.219972 1 C s 31 -0.166805 2 O s
Vector 4 Occ=2.000000D+00 E=-7.292112D-01
MO Center= -6.2D-01, 3.0D-07, 2.1D-06, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.439782 1 C s 35 -0.239905 2 O s
39 -0.232711 2 O s
Vector 5 Occ=2.000000D+00 E=-5.841260D-01
MO Center= -3.6D-01, 2.2D-07, 1.3D-06, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.235858 1 C pz 38 0.186268 2 O pz
5 0.162391 1 C pz 60 -0.162636 3 H s
70 0.162642 4 H s 8 0.152845 1 C py
Vector 6 Occ=2.000000D+00 E=-5.419510D-01
MO Center= 4.2D-01, -1.5D-07, 7.3D-08, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.347873 2 O px 39 0.263479 2 O s
7 -0.250316 1 C px 32 0.243379 2 O px
40 0.228499 2 O px 35 0.198929 2 O s
3 -0.171883 1 C px
Vector 7 Occ=2.000000D+00 E=-4.795263D-01
MO Center= 2.4D-01, 1.2D-06, -1.5D-07, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.291025 2 O py 41 0.242126 2 O py
8 0.211863 1 C py 33 0.191853 2 O py
38 -0.188596 2 O pz 42 -0.156907 2 O pz
Vector 8 Occ=2.000000D+00 E=-3.486554D-01
MO Center= 5.7D-02, 1.7D-07, 8.7D-07, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.321147 2 O pz 42 0.299560 2 O pz
34 0.216966 2 O pz 37 0.208116 2 O py
41 0.194127 2 O py 60 0.170612 3 H s
70 -0.170607 4 H s 61 0.161239 3 H s
71 -0.161243 4 H s
Vector 9 Occ=0.000000D+00 E=-1.115725D-02
MO Center= -4.7D-01, 5.1D-06, -1.4D-06, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.481150 1 C py 12 0.360985 1 C py
45 -0.336897 2 O py 17 -0.311805 1 C pz
8 0.236267 1 C py 13 -0.233933 1 C pz
41 -0.228547 2 O py 37 -0.226111 2 O py
46 0.218323 2 O pz 9 -0.153111 1 C pz
Vector 10 Occ=0.000000D+00 E= 1.200915D-03
MO Center= -1.9D+00, 6.0D-06, 3.6D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.776306 1 C s 62 -1.871325 3 H s
72 -1.871421 4 H s 10 -0.309716 1 C s
15 -0.307603 1 C px 6 0.251359 1 C s
Vector 11 Occ=0.000000D+00 E= 2.865059D-02
MO Center= -1.8D+00, 1.1D-05, 2.7D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 3.664937 3 H s 72 -3.664952 4 H s
17 1.201781 1 C pz 16 0.778802 1 C py
61 -0.231156 3 H s 71 0.231116 4 H s
Vector 12 Occ=0.000000D+00 E= 4.458073D-02
MO Center= 8.5D-02, -1.0D-04, -1.7D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.629084 2 O s 15 -1.720265 1 C px
14 -1.673363 1 C s 10 -1.197143 1 C s
39 -0.383288 2 O s 44 -0.355377 2 O px
6 0.267020 1 C s 11 -0.249238 1 C px
35 0.220048 2 O s 24 0.176187 1 C dxx
Vector 13 Occ=0.000000D+00 E= 7.209402D-02
MO Center= -5.7D-01, 2.3D-06, 5.3D-07, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.037416 1 C py 17 -0.672288 1 C pz
12 -0.516621 1 C py 13 0.334791 1 C pz
41 0.168108 2 O py 8 -0.164631 1 C py
Vector 14 Occ=0.000000D+00 E= 1.091201D-01
MO Center= -6.1D-01, 3.6D-04, 5.5D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 6.487878 3 H s 72 -6.490878 4 H s
17 4.987011 1 C pz 16 3.231783 1 C py
61 1.191499 3 H s 71 -1.192687 4 H s
46 -0.740825 2 O pz 45 -0.480084 2 O py
Vector 15 Occ=0.000000D+00 E= 1.144507D-01
MO Center= -1.5D+00, -3.1D-04, -4.7D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.407691 1 C s 62 -3.989186 3 H s
72 -3.984224 4 H s 43 -2.269910 2 O s
15 -1.806790 1 C px 61 -1.391944 3 H s
71 -1.391067 4 H s 44 0.760450 2 O px
11 0.403588 1 C px 10 0.290834 1 C s
Vector 16 Occ=0.000000D+00 E= 1.576532D-01
MO Center= -1.2D+00, 2.9D-05, 5.0D-05, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.080749 1 C s 61 -2.163518 3 H s
71 -2.163541 4 H s 62 1.077577 3 H s
72 1.077835 4 H s 6 -1.071980 1 C s
44 0.827472 2 O px 43 -0.806062 2 O s
14 -0.801211 1 C s 24 -0.788765 1 C dxx
Vector 17 Occ=0.000000D+00 E= 1.954911D-01
MO Center= 1.3D+00, -2.2D-06, 1.2D-06, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.518368 1 C s 43 -3.186736 2 O s
44 2.909231 2 O px 6 -1.472240 1 C s
14 1.401517 1 C s 11 1.027011 1 C px
61 0.940111 3 H s 71 0.940140 4 H s
29 -0.821909 1 C dzz 27 -0.777891 1 C dyy
Vector 18 Occ=0.000000D+00 E= 2.239023D-01
MO Center= -1.2D+00, -1.3D-05, -1.5D-05, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 2.842058 3 H s 71 -2.842033 4 H s
62 -1.566845 3 H s 72 1.566839 4 H s
13 1.504068 1 C pz 12 0.974696 1 C py
9 0.287679 1 C pz 42 -0.277154 2 O pz
60 0.197216 3 H s 70 -0.197205 4 H s
Vector 19 Occ=0.000000D+00 E= 2.423040D-01
MO Center= 6.3D-01, 1.7D-05, -1.1D-05, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.648383 2 O py 46 -1.068218 2 O pz
16 -0.810133 1 C py 17 0.524999 1 C pz
41 -0.523473 2 O py 42 0.339232 2 O pz
12 -0.177590 1 C py
Vector 20 Occ=0.000000D+00 E= 2.798308D-01
MO Center= 2.7D-01, -8.3D-05, -1.2D-04, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.857382 2 O s 14 -3.554871 1 C s
39 -2.989125 2 O s 10 -2.098927 1 C s
15 -1.530261 1 C px 6 0.650168 1 C s
44 -0.610793 2 O px 11 0.375212 1 C px
29 0.363941 1 C dzz 27 0.360297 1 C dyy
Vector 21 Occ=0.000000D+00 E= 3.115964D-01
MO Center= 6.9D-01, 7.8D-05, 1.1D-04, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 4.943233 3 H s 72 -4.943094 4 H s
17 4.749124 1 C pz 16 3.077623 1 C py
46 -2.755143 2 O pz 45 -1.785443 2 O py
61 1.528603 3 H s 71 -1.528638 4 H s
13 1.265581 1 C pz 12 0.820147 1 C py
Vector 22 Occ=0.000000D+00 E= 3.924086D-01
MO Center= -2.9D-01, 1.3D-06, 1.6D-05, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.359846 1 C s 43 -9.150386 2 O s
14 6.807093 1 C s 11 4.573528 1 C px
44 3.050812 2 O px 39 -2.476529 2 O s
40 1.642978 2 O px 62 -1.603364 3 H s
72 -1.603563 4 H s 6 -1.112548 1 C s
Vector 23 Occ=0.000000D+00 E= 4.882683D-01
MO Center= -7.7D-01, -2.3D-06, 1.2D-05, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.866016 1 C s 14 -3.394268 1 C s
43 -3.330786 2 O s 6 -2.195681 1 C s
61 1.997721 3 H s 71 1.997827 4 H s
29 -1.357064 1 C dzz 24 -1.343829 1 C dxx
44 1.245262 2 O px 15 1.232559 1 C px
Vector 24 Occ=0.000000D+00 E= 5.127967D-01
MO Center= -4.9D-01, 3.4D-05, 4.5D-05, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.599681 1 C pz 60 -1.370312 3 H s
70 1.370442 4 H s 62 1.296291 3 H s
72 -1.295818 4 H s 61 1.256935 3 H s
71 -1.257528 4 H s 13 -1.209304 1 C pz
16 1.036657 1 C py 12 -0.783677 1 C py
center of mass
--------------
x = 0.11795795 y = 0.00000095 z = 0.00000112
moments of inertia (a.u.)
------------------
6.335034940823 0.000008396564 0.000064730401
0.000008396564 50.172534298813 -2.891185803418
0.000064730401 -2.891185803418 47.584707739562
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -8.000000 -8.000000 16.000000
1 1 0 0 -0.969617 -0.326208 -0.326208 -0.317201
1 0 1 0 -0.000000 -0.000007 -0.000007 0.000013
1 0 0 1 0.000002 -0.000010 -0.000010 0.000023
2 2 0 0 -9.031717 -18.252052 -18.252052 27.472387
2 1 1 0 0.000003 0.000000 0.000000 0.000002
2 1 0 1 -0.000000 0.000020 0.000020 -0.000040
2 0 2 0 -8.695137 -5.277097 -5.277097 1.859057
2 0 1 1 0.046472 -1.411133 -1.411133 2.868738
2 0 0 2 -8.653541 -6.540166 -6.540166 4.426791
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 4
No. of electrons : 16
Alpha electrons : 8
Beta electrons : 8
Charge : 0
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: 78
number of shells: 34
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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: 188
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: ovc theory=dft xc=m06-2x formula=C1H2O1 charge=0 mult=1 vtag= osmiles:C=O:osmiles machinejob:cascade
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.013051 0.000002 0.000002 0.000336 0.000000 -0.000000
2 O 1.246851 0.000000 -0.000001 -0.000098 -0.000000 -0.000000
3 H -2.106854 -0.964122 -1.487742 -0.000119 0.000036 0.000056
4 H -2.106851 0.964119 1.487755 -0.000119 -0.000036 -0.000056
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 0.15 |
----------------------------------------
| WALL | 0.00 | 0.18 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 2 -114.49225636 -7.4D-06 0.00010 0.00005 0.00228 0.00450 24.5
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 1.19589 -0.00010
2 Stretch 1 3 1.10233 0.00001
3 Stretch 1 4 1.10233 0.00001
4 Bend 2 1 3 121.67377 0.00005
5 Bend 2 1 4 121.67381 0.00005
6 Bend 3 1 4 116.65242 -0.00010
7 Torsion 2 1 3 4 179.99973 -0.00000
8 Torsion 2 1 4 3 -179.99973 0.00000
9 Torsion 3 1 2 4 -179.99971 0.00000
10 Torsion 2 4 1 3 179.99973 -0.00000
11 Torsion 3 2 1 4 179.99971 -0.00000
12 Torsion 2 3 1 4 -179.99973 0.00000
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C1H2O1 charge=0 mult=1 vtag= osmiles:C=O:osmiles machinejob:cascade
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 : 4
No. of electrons : 16
Alpha electrons : 8
Beta electrons : 8
Charge : 0
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: 78
number of shells: 34
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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: 188
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: ovc theory=dft xc=m06-2x formula=C1H2O1 charge=0 mult=1 vtag= osmiles:C=O:osmiles machinejob:cascade
Time after variat. SCF: 5.0
Time prior to 1st pass: 5.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62256574
Stack Space remaining (MW): 62.26 62258628
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -114.4922565459 -1.46D+02 4.30D-06 2.57D-07 5.1
d= 0,ls=0.0,diis 2 -114.4922565742 -2.84D-08 1.83D-06 5.17D-08 5.1
Total DFT energy = -114.492256574217
One electron energy = -217.807445521912
Coulomb energy = 86.477181302046
Exchange-Corr. energy = -14.661136462898
Nuclear repulsion energy = 31.499144108547
Numeric. integr. density = 16.000000122256
Total iterative time = 0.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.965212D+01
MO Center= 6.6D-01, 4.0D-07, -1.2D-07, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.553937 2 O s 31 0.464600 2 O s
Vector 2 Occ=2.000000D+00 E=-1.064423D+01
MO Center= -5.4D-01, 8.9D-07, 1.3D-06, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566332 1 C s 2 0.453640 1 C s
Vector 3 Occ=2.000000D+00 E=-1.195777D+00
MO Center= 3.1D-01, 5.8D-07, 3.5D-07, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.491542 2 O s 39 0.275056 2 O s
6 0.219983 1 C s 31 -0.166805 2 O s
Vector 4 Occ=2.000000D+00 E=-7.291685D-01
MO Center= -6.2D-01, 3.9D-07, 2.2D-06, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.439787 1 C s 35 -0.239993 2 O s
39 -0.232786 2 O s
Vector 5 Occ=2.000000D+00 E=-5.841836D-01
MO Center= -3.6D-01, 1.1D-07, 1.2D-06, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.235869 1 C pz 38 0.186202 2 O pz
5 0.162393 1 C pz 60 -0.162645 3 H s
70 0.162653 4 H s 8 0.152852 1 C py
Vector 6 Occ=2.000000D+00 E=-5.419042D-01
MO Center= 4.2D-01, -1.1D-07, 6.6D-08, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.347866 2 O px 39 0.263381 2 O s
7 -0.250354 1 C px 32 0.243367 2 O px
40 0.228508 2 O px 35 0.198826 2 O s
3 -0.171909 1 C px
Vector 7 Occ=2.000000D+00 E=-4.795022D-01
MO Center= 2.4D-01, 1.3D-06, -6.4D-08, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.291022 2 O py 41 0.242129 2 O py
8 0.211861 1 C py 33 0.191852 2 O py
38 -0.188594 2 O pz 42 -0.156909 2 O pz
Vector 8 Occ=2.000000D+00 E=-3.486714D-01
MO Center= 5.7D-02, 2.2D-07, 9.2D-07, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.321197 2 O pz 42 0.299607 2 O pz
34 0.217002 2 O pz 37 0.208149 2 O py
41 0.194157 2 O py 60 0.170579 3 H s
70 -0.170574 4 H s 61 0.161208 3 H s
71 -0.161214 4 H s
Vector 9 Occ=0.000000D+00 E=-1.117030D-02
MO Center= -4.7D-01, 6.8D-06, -2.6D-06, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.481010 1 C py 12 0.360998 1 C py
45 -0.336816 2 O py 17 -0.311715 1 C pz
8 0.236298 1 C py 13 -0.233941 1 C pz
41 -0.228579 2 O py 37 -0.226124 2 O py
46 0.218271 2 O pz 9 -0.153130 1 C pz
Vector 10 Occ=0.000000D+00 E= 1.206757D-03
MO Center= -1.9D+00, -4.6D-06, 3.5D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.775988 1 C s 62 -1.871306 3 H s
72 -1.871362 4 H s 10 -0.309955 1 C s
15 -0.307119 1 C px 6 0.251382 1 C s
Vector 11 Occ=0.000000D+00 E= 2.863888D-02
MO Center= -1.8D+00, 8.9D-06, 2.3D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 3.665315 3 H s 72 -3.665308 4 H s
17 1.202970 1 C pz 16 0.779572 1 C py
61 -0.230652 3 H s 71 0.230633 4 H s
Vector 12 Occ=0.000000D+00 E= 4.458543D-02
MO Center= 8.4D-02, -9.3D-05, -1.7D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.628599 2 O s 15 -1.720342 1 C px
14 -1.672950 1 C s 10 -1.196784 1 C s
39 -0.383544 2 O s 44 -0.355301 2 O px
6 0.267096 1 C s 11 -0.248975 1 C px
35 0.220060 2 O s 24 0.176213 1 C dxx
Vector 13 Occ=0.000000D+00 E= 7.209139D-02
MO Center= -5.7D-01, -1.4D-05, 1.1D-05, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.037478 1 C py 17 -0.672328 1 C pz
12 -0.516580 1 C py 13 0.334765 1 C pz
41 0.168077 2 O py 8 -0.164607 1 C py
Vector 14 Occ=0.000000D+00 E= 1.091396D-01
MO Center= -6.1D-01, 1.9D-04, 2.8D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 6.491483 3 H s 72 -6.492553 4 H s
17 4.990463 1 C pz 16 3.234020 1 C py
61 1.193041 3 H s 71 -1.193464 4 H s
46 -0.740953 2 O pz 45 -0.480167 2 O py
Vector 15 Occ=0.000000D+00 E= 1.144307D-01
MO Center= -1.5D+00, -1.0D-04, -1.8D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.403840 1 C s 62 -3.985231 3 H s
72 -3.983441 4 H s 43 -2.271832 2 O s
15 -1.803216 1 C px 61 -1.392045 3 H s
71 -1.391725 4 H s 44 0.760757 2 O px
11 0.404077 1 C px 10 0.294428 1 C s
Vector 16 Occ=0.000000D+00 E= 1.575884D-01
MO Center= -1.2D+00, 2.1D-05, 3.1D-05, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.079259 1 C s 61 -2.160371 3 H s
71 -2.160454 4 H s 62 1.082760 3 H s
72 1.082809 4 H s 6 -1.071797 1 C s
44 0.826806 2 O px 14 -0.815144 1 C s
43 -0.805470 2 O s 24 -0.788652 1 C dxx
Vector 17 Occ=0.000000D+00 E= 1.955183D-01
MO Center= 1.3D+00, -1.4D-06, 2.4D-06, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.515551 1 C s 43 -3.184599 2 O s
44 2.908878 2 O px 6 -1.471430 1 C s
14 1.399117 1 C s 11 1.026833 1 C px
61 0.941108 3 H s 71 0.941135 4 H s
29 -0.821574 1 C dzz 27 -0.777531 1 C dyy
Vector 18 Occ=0.000000D+00 E= 2.239002D-01
MO Center= -1.2D+00, -1.6D-05, -2.0D-05, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 2.842274 3 H s 71 -2.842251 4 H s
62 -1.565922 3 H s 72 1.565915 4 H s
13 1.504217 1 C pz 12 0.974793 1 C py
9 0.287632 1 C pz 42 -0.277379 2 O pz
60 0.197076 3 H s 70 -0.197055 4 H s
Vector 19 Occ=0.000000D+00 E= 2.423028D-01
MO Center= 6.3D-01, 1.1D-05, -6.9D-06, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.648322 2 O py 46 -1.068179 2 O pz
16 -0.810082 1 C py 17 0.524966 1 C pz
41 -0.523443 2 O py 42 0.339212 2 O pz
12 -0.177575 1 C py
Vector 20 Occ=0.000000D+00 E= 2.798341D-01
MO Center= 2.7D-01, -7.5D-05, -1.1D-04, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.856871 2 O s 14 -3.553469 1 C s
39 -2.989450 2 O s 10 -2.096454 1 C s
15 -1.530948 1 C px 6 0.650104 1 C s
44 -0.611018 2 O px 11 0.375163 1 C px
29 0.363889 1 C dzz 27 0.360185 1 C dyy
Vector 21 Occ=0.000000D+00 E= 3.116156D-01
MO Center= 6.9D-01, 4.2D-05, 5.9D-05, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 4.945721 3 H s 72 -4.945495 4 H s
17 4.753073 1 C pz 16 3.080182 1 C py
46 -2.755382 2 O pz 45 -1.785598 2 O py
61 1.531344 3 H s 71 -1.531377 4 H s
13 1.266496 1 C pz 12 0.820740 1 C py
Vector 22 Occ=0.000000D+00 E= 3.923702D-01
MO Center= -2.9D-01, 3.1D-05, 5.1D-05, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.357645 1 C s 43 -9.147752 2 O s
14 6.808899 1 C s 11 4.570777 1 C px
44 3.049140 2 O px 39 -2.474091 2 O s
40 1.642339 2 O px 62 -1.602883 3 H s
72 -1.603604 4 H s 6 -1.112473 1 C s
Vector 23 Occ=0.000000D+00 E= 4.881913D-01
MO Center= -7.7D-01, -1.2D-06, 2.4D-05, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.856728 1 C s 14 -3.380331 1 C s
43 -3.337029 2 O s 6 -2.189700 1 C s
61 2.000464 3 H s 71 2.000583 4 H s
29 -1.354614 1 C dzz 24 -1.339654 1 C dxx
44 1.247999 2 O px 15 1.229330 1 C px
Vector 24 Occ=0.000000D+00 E= 5.129562D-01
MO Center= -4.9D-01, -1.4D-05, -3.1D-05, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.600721 1 C pz 60 -1.370722 3 H s
70 1.370711 4 H s 62 1.297616 3 H s
72 -1.297818 4 H s 61 1.256489 3 H s
71 -1.256122 4 H s 13 -1.210351 1 C pz
16 1.037331 1 C py 12 -0.784356 1 C py
center of mass
--------------
x = 0.11755863 y = 0.00000100 z = 0.00000128
moments of inertia (a.u.)
------------------
6.339886227326 -0.000000912234 0.000057809128
-0.000000912234 50.172389089098 -2.893399835510
0.000057809128 -2.893399835510 47.582580806280
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -8.000000 -8.000000 16.000000
1 1 0 0 -0.969813 -0.323544 -0.323544 -0.322724
1 0 1 0 -0.000000 -0.000007 -0.000007 0.000014
1 0 0 1 0.000003 -0.000011 -0.000011 0.000025
2 2 0 0 -9.032120 -18.249667 -18.249667 27.467214
2 1 1 0 0.000006 -0.000001 -0.000001 0.000007
2 1 0 1 0.000001 0.000018 0.000018 -0.000036
2 0 2 0 -8.694796 -5.277638 -5.277638 1.860481
2 0 1 1 0.047378 -1.411778 -1.411778 2.870935
2 0 0 2 -8.652389 -6.541285 -6.541285 4.430181
Line search:
step= 1.00 grad=-3.5D-07 hess= 1.3D-07 energy= -114.492257 mode=accept
new step= 1.00 predicted energy= -114.492257
--------
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 -0.53637506 0.00000089 0.00000133
2 O 8.0000 0.65959598 0.00000040 -0.00000012
3 H 1.0000 -1.11464920 -0.51038665 -0.78758089
4 H 1.0000 -1.11464673 0.51038535 0.78758719
Atomic Mass
-----------
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 31.4991441085
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.3227243947 0.0000137942 0.0000250842
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C1H2O1 charge=0 mult=1 vtag= osmiles:C=O:osmiles machinejob:cascade
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 : 4
No. of electrons : 16
Alpha electrons : 8
Beta electrons : 8
Charge : 0
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: 78
number of shells: 34
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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: 188
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: ovc theory=dft xc=m06-2x formula=C1H2O1 charge=0 mult=1 vtag= osmiles:C=O:osmiles machinejob:cascade
Time after variat. SCF: 5.2
Time prior to 1st pass: 5.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62256574
Stack Space remaining (MW): 62.26 62258628
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -114.4922565746 -1.46D+02 2.31D-06 4.53D-08 5.2
d= 0,ls=0.0,diis 2 -114.4922565687 5.90D-09 1.40D-06 1.18D-07 5.3
Total DFT energy = -114.492256568744
One electron energy = -217.807322738672
Coulomb energy = 86.477041378798
Exchange-Corr. energy = -14.661119317418
Nuclear repulsion energy = 31.499144108547
Numeric. integr. density = 16.000000122242
Total iterative time = 0.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.965205D+01
MO Center= 6.6D-01, 4.0D-07, -1.2D-07, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.553937 2 O s 31 0.464600 2 O s
Vector 2 Occ=2.000000D+00 E=-1.064424D+01
MO Center= -5.4D-01, 8.9D-07, 1.3D-06, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566332 1 C s 2 0.453639 1 C s
Vector 3 Occ=2.000000D+00 E=-1.195757D+00
MO Center= 3.1D-01, 5.8D-07, 3.5D-07, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.491531 2 O s 39 0.275050 2 O s
6 0.219993 1 C s 31 -0.166803 2 O s
Vector 4 Occ=2.000000D+00 E=-7.291692D-01
MO Center= -6.2D-01, 3.9D-07, 2.2D-06, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.439782 1 C s 35 -0.239987 2 O s
39 -0.232774 2 O s
Vector 5 Occ=2.000000D+00 E=-5.841806D-01
MO Center= -3.6D-01, 1.1D-07, 1.2D-06, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.235877 1 C pz 38 0.186179 2 O pz
5 0.162398 1 C pz 60 -0.162656 3 H s
70 0.162664 4 H s 8 0.152858 1 C py
Vector 6 Occ=2.000000D+00 E=-5.418843D-01
MO Center= 4.2D-01, -1.1D-07, 7.2D-08, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.347866 2 O px 39 0.263403 2 O s
7 -0.250351 1 C px 32 0.243367 2 O px
40 0.228510 2 O px 35 0.198842 2 O s
3 -0.171905 1 C px
Vector 7 Occ=2.000000D+00 E=-4.794860D-01
MO Center= 2.4D-01, 1.3D-06, -6.7D-08, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.291013 2 O py 41 0.242124 2 O py
8 0.211869 1 C py 33 0.191845 2 O py
38 -0.188588 2 O pz 42 -0.156906 2 O pz
Vector 8 Occ=2.000000D+00 E=-3.486569D-01
MO Center= 5.7D-02, 2.2D-07, 9.2D-07, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.321205 2 O pz 42 0.299617 2 O pz
34 0.217006 2 O pz 37 0.208154 2 O py
41 0.194164 2 O py 60 0.170572 3 H s
70 -0.170567 4 H s 61 0.161211 3 H s
71 -0.161217 4 H s
Vector 9 Occ=0.000000D+00 E=-1.116507D-02
MO Center= -4.7D-01, 6.8D-06, -2.5D-06, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.481044 1 C py 12 0.360986 1 C py
45 -0.336841 2 O py 17 -0.311736 1 C pz
8 0.236286 1 C py 13 -0.233933 1 C pz
41 -0.228577 2 O py 37 -0.226124 2 O py
46 0.218286 2 O pz 9 -0.153123 1 C pz
Vector 10 Occ=0.000000D+00 E= 1.205267D-03
MO Center= -1.9D+00, -3.8D-06, 3.6D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.775970 1 C s 62 -1.871276 3 H s
72 -1.871335 4 H s 10 -0.309880 1 C s
15 -0.307072 1 C px 6 0.251366 1 C s
Vector 11 Occ=0.000000D+00 E= 2.863760D-02
MO Center= -1.8D+00, 8.4D-06, 2.3D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 3.665283 3 H s 72 -3.665277 4 H s
17 1.202961 1 C pz 16 0.779567 1 C py
61 -0.230613 3 H s 71 0.230595 4 H s
Vector 12 Occ=0.000000D+00 E= 4.458655D-02
MO Center= 8.4D-02, -9.3D-05, -1.7D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.628618 2 O s 15 -1.720390 1 C px
14 -1.672758 1 C s 10 -1.196799 1 C s
39 -0.383550 2 O s 44 -0.355275 2 O px
6 0.267101 1 C s 11 -0.248978 1 C px
35 0.220058 2 O s 24 0.176215 1 C dxx
Vector 13 Occ=0.000000D+00 E= 7.209158D-02
MO Center= -5.7D-01, -1.4D-05, 1.1D-05, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.037469 1 C py 17 -0.672323 1 C pz
12 -0.516584 1 C py 13 0.334767 1 C pz
41 0.168086 2 O py 8 -0.164612 1 C py
Vector 14 Occ=0.000000D+00 E= 1.091408D-01
MO Center= -6.1D-01, 1.9D-04, 2.8D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 6.491546 3 H s 72 -6.492629 4 H s
17 4.990520 1 C pz 16 3.234057 1 C py
61 1.193040 3 H s 71 -1.193467 4 H s
46 -0.740987 2 O pz 45 -0.480189 2 O py
Vector 15 Occ=0.000000D+00 E= 1.144302D-01
MO Center= -1.5D+00, -1.0D-04, -1.8D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.403865 1 C s 62 -3.985237 3 H s
72 -3.983427 4 H s 43 -2.271894 2 O s
15 -1.803184 1 C px 61 -1.392055 3 H s
71 -1.391730 4 H s 44 0.760765 2 O px
11 0.404070 1 C px 10 0.294492 1 C s
Vector 16 Occ=0.000000D+00 E= 1.575860D-01
MO Center= -1.2D+00, 2.1D-05, 3.1D-05, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.079035 1 C s 61 -2.160403 3 H s
71 -2.160486 4 H s 62 1.082825 3 H s
72 1.082872 4 H s 6 -1.071729 1 C s
44 0.826666 2 O px 14 -0.815280 1 C s
43 -0.805318 2 O s 24 -0.788616 1 C dxx
Vector 17 Occ=0.000000D+00 E= 1.955216D-01
MO Center= 1.3D+00, -1.4D-06, 2.4D-06, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.515878 1 C s 43 -3.184731 2 O s
44 2.908929 2 O px 6 -1.471504 1 C s
14 1.399147 1 C s 11 1.026788 1 C px
61 0.941002 3 H s 71 0.941030 4 H s
29 -0.821620 1 C dzz 27 -0.777576 1 C dyy
Vector 18 Occ=0.000000D+00 E= 2.238982D-01
MO Center= -1.2D+00, -1.6D-05, -2.0D-05, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 2.842314 3 H s 71 -2.842290 4 H s
62 -1.565849 3 H s 72 1.565841 4 H s
13 1.504233 1 C pz 12 0.974803 1 C py
9 0.287633 1 C pz 42 -0.277374 2 O pz
60 0.197083 3 H s 70 -0.197062 4 H s
Vector 19 Occ=0.000000D+00 E= 2.423086D-01
MO Center= 6.3D-01, 1.2D-05, -7.1D-06, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.648321 2 O py 46 -1.068179 2 O pz
16 -0.810076 1 C py 17 0.524962 1 C pz
41 -0.523459 2 O py 42 0.339222 2 O pz
12 -0.177567 1 C py
Vector 20 Occ=0.000000D+00 E= 2.798376D-01
MO Center= 2.7D-01, -7.5D-05, -1.1D-04, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.856648 2 O s 14 -3.553267 1 C s
39 -2.989530 2 O s 10 -2.096178 1 C s
15 -1.530958 1 C px 6 0.650050 1 C s
44 -0.610913 2 O px 11 0.375266 1 C px
29 0.363855 1 C dzz 27 0.360154 1 C dyy
Vector 21 Occ=0.000000D+00 E= 3.116203D-01
MO Center= 6.9D-01, 4.2D-05, 5.8D-05, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 4.945679 3 H s 72 -4.945453 4 H s
17 4.753011 1 C pz 16 3.080141 1 C py
46 -2.755374 2 O pz 45 -1.785593 2 O py
61 1.531272 3 H s 71 -1.531305 4 H s
13 1.266467 1 C pz 12 0.820721 1 C py
Vector 22 Occ=0.000000D+00 E= 3.923716D-01
MO Center= -2.9D-01, 3.1D-05, 5.1D-05, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.357474 1 C s 43 -9.147771 2 O s
14 6.809111 1 C s 11 4.570748 1 C px
44 3.049122 2 O px 39 -2.474017 2 O s
40 1.642329 2 O px 62 -1.602936 3 H s
72 -1.603655 4 H s 6 -1.112426 1 C s
Vector 23 Occ=0.000000D+00 E= 4.881890D-01
MO Center= -7.7D-01, -1.0D-06, 2.4D-05, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.856197 1 C s 14 -3.379922 1 C s
43 -3.337236 2 O s 6 -2.189436 1 C s
61 2.000600 3 H s 71 2.000718 4 H s
29 -1.354493 1 C dzz 24 -1.339489 1 C dxx
44 1.248052 2 O px 15 1.229287 1 C px
Vector 24 Occ=0.000000D+00 E= 5.129566D-01
MO Center= -4.9D-01, -1.4D-05, -3.1D-05, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.600760 1 C pz 60 -1.370704 3 H s
70 1.370693 4 H s 62 1.297643 3 H s
72 -1.297846 4 H s 61 1.256530 3 H s
71 -1.256162 4 H s 13 -1.210301 1 C pz
16 1.037357 1 C py 12 -0.784324 1 C py
center of mass
--------------
x = 0.11755863 y = 0.00000100 z = 0.00000128
moments of inertia (a.u.)
------------------
6.339886227326 -0.000000912234 0.000057809128
-0.000000912234 50.172389089098 -2.893399835510
0.000057809128 -2.893399835510 47.582580806280
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -8.000000 -8.000000 16.000000
1 1 0 0 -0.969658 -0.323467 -0.323467 -0.322724
1 0 1 0 -0.000000 -0.000007 -0.000007 0.000014
1 0 0 1 0.000003 -0.000011 -0.000011 0.000025
2 2 0 0 -9.032189 -18.249701 -18.249701 27.467214
2 1 1 0 0.000006 -0.000001 -0.000001 0.000007
2 1 0 1 0.000001 0.000018 0.000018 -0.000036
2 0 2 0 -8.694901 -5.277691 -5.277691 1.860481
2 0 1 1 0.047408 -1.411764 -1.411764 2.870935
2 0 0 2 -8.652467 -6.541324 -6.541324 4.430181
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 4
No. of electrons : 16
Alpha electrons : 8
Beta electrons : 8
Charge : 0
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: 78
number of shells: 34
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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: 188
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: ovc theory=dft xc=m06-2x formula=C1H2O1 charge=0 mult=1 vtag= osmiles:C=O:osmiles machinejob:cascade
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.013602 0.000002 0.000003 0.000110 0.000000 -0.000000
2 O 1.246456 0.000001 -0.000000 -0.000017 -0.000000 0.000000
3 H -2.106382 -0.964491 -1.488312 -0.000046 -0.000009 -0.000013
4 H -2.106377 0.964488 1.488324 -0.000046 0.000008 0.000013
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 0.13 |
----------------------------------------
| WALL | 0.00 | 0.18 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 3 -114.49225657 -2.1D-07 0.00004 0.00002 0.00039 0.00057 25.3
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 1.19597 -0.00002
2 Stretch 1 3 1.10235 0.00004
3 Stretch 1 4 1.10235 0.00004
4 Bend 2 1 3 121.64001 0.00001
5 Bend 2 1 4 121.64001 0.00001
6 Bend 3 1 4 116.71998 -0.00002
7 Torsion 2 1 3 4 179.99976 -0.00000
8 Torsion 2 1 4 3 -179.99976 0.00000
9 Torsion 3 1 2 4 -179.99974 0.00000
10 Torsion 2 4 1 3 179.99976 -0.00000
11 Torsion 3 2 1 4 179.99974 -0.00000
12 Torsion 2 3 1 4 -179.99976 0.00000
----------------------
Optimization converged
----------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 3 -114.49225657 -2.1D-07 0.00004 0.00002 0.00039 0.00057 25.3
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 1.19597 -0.00002
2 Stretch 1 3 1.10235 0.00004
3 Stretch 1 4 1.10235 0.00004
4 Bend 2 1 3 121.64001 0.00001
5 Bend 2 1 4 121.64001 0.00001
6 Bend 3 1 4 116.71998 -0.00002
7 Torsion 2 1 3 4 179.99976 -0.00000
8 Torsion 2 1 4 3 -179.99976 0.00000
9 Torsion 3 1 2 4 -179.99974 0.00000
10 Torsion 2 4 1 3 179.99976 -0.00000
11 Torsion 3 2 1 4 179.99974 -0.00000
12 Torsion 2 3 1 4 -179.99976 0.00000
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 -0.53637506 0.00000089 0.00000133
2 O 8.0000 0.65959598 0.00000040 -0.00000012
3 H 1.0000 -1.11464920 -0.51038665 -0.78758089
4 H 1.0000 -1.11464673 0.51038535 0.78758719
Atomic Mass
-----------
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 31.4991441085
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.3227243947 0.0000137942 0.0000250842
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 1.19597 -0.02866
2 Stretch 1 3 1.10235 0.00067
3 Stretch 1 4 1.10235 0.00066
4 Bend 2 1 3 121.64001 -0.59482
5 Bend 2 1 4 121.64001 -0.59460
6 Bend 3 1 4 116.71998 1.18942
7 Torsion 2 1 3 4 179.99976 0.00007
8 Torsion 2 1 4 3 -179.99976 -0.00007
9 Torsion 3 1 2 4 -179.99974 -0.00008
10 Torsion 2 4 1 3 179.99976 0.00007
11 Torsion 3 2 1 4 179.99974 0.00008
12 Torsion 2 3 1 4 -179.99976 -0.00007
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 O | 1 C | 2.26006 | 1.19597
3 H | 1 C | 2.08315 | 1.10235
4 H | 1 C | 2.08314 | 1.10235
------------------------------------------------------------------------------
number of included internuclear distances: 3
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 O | 1 C | 3 H | 121.64
2 O | 1 C | 4 H | 121.64
3 H | 1 C | 4 H | 116.72
------------------------------------------------------------------------------
number of included internuclear angles: 3
==============================================================================
Task times cpu: 3.5s wall: 6.5s
NWChem Input Module
-------------------
NWChem Nuclear Hessian and Frequency Analysis
---------------------------------------------
MetaGGA xc detected
NWChem Finite-difference Hessian
--------------------------------
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C1H2O1 charge=0 mult=1 vtag= osmiles:C=O:osmiles machinejob:cascade
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 : 4
No. of electrons : 16
Alpha electrons : 8
Beta electrons : 8
Charge : 0
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: 78
number of shells: 34
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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: 188
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: ovc theory=dft xc=m06-2x formula=C1H2O1 charge=0 mult=1 vtag= osmiles:C=O:osmiles machinejob:cascade
Time after variat. SCF: 5.6
Time prior to 1st pass: 5.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62256574
Stack Space remaining (MW): 62.26 62258628
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -114.4922565787 -1.46D+02 7.68D-08 2.94D-11 5.6
d= 0,ls=0.0,diis 2 -114.4922565787 -4.52D-12 2.71D-08 2.29D-11 5.7
Total DFT energy = -114.492256578742
One electron energy = -217.807806703804
Coulomb energy = 86.477591986075
Exchange-Corr. energy = -14.661185969560
Nuclear repulsion energy = 31.499144108547
Numeric. integr. density = 16.000000122285
Total iterative time = 0.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.965205D+01
MO Center= 6.6D-01, 4.0D-07, -1.2D-07, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.553937 2 O s 31 0.464600 2 O s
Vector 2 Occ=2.000000D+00 E=-1.064424D+01
MO Center= -5.4D-01, 8.9D-07, 1.3D-06, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566332 1 C s 2 0.453639 1 C s
Vector 3 Occ=2.000000D+00 E=-1.195757D+00
MO Center= 3.1D-01, 5.8D-07, 3.5D-07, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.491531 2 O s 39 0.275050 2 O s
6 0.219993 1 C s 31 -0.166803 2 O s
Vector 4 Occ=2.000000D+00 E=-7.291694D-01
MO Center= -6.2D-01, 3.9D-07, 2.2D-06, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.439782 1 C s 35 -0.239987 2 O s
39 -0.232774 2 O s
Vector 5 Occ=2.000000D+00 E=-5.841809D-01
MO Center= -3.6D-01, 1.1D-07, 1.2D-06, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.235877 1 C pz 38 0.186179 2 O pz
5 0.162398 1 C pz 60 -0.162656 3 H s
70 0.162664 4 H s 8 0.152858 1 C py
Vector 6 Occ=2.000000D+00 E=-5.418848D-01
MO Center= 4.2D-01, -1.1D-07, 7.2D-08, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.347866 2 O px 39 0.263403 2 O s
7 -0.250351 1 C px 32 0.243367 2 O px
40 0.228510 2 O px 35 0.198842 2 O s
3 -0.171905 1 C px
Vector 7 Occ=2.000000D+00 E=-4.794864D-01
MO Center= 2.4D-01, 1.3D-06, -6.7D-08, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.291012 2 O py 41 0.242124 2 O py
8 0.211869 1 C py 33 0.191845 2 O py
38 -0.188588 2 O pz 42 -0.156906 2 O pz
Vector 8 Occ=2.000000D+00 E=-3.486576D-01
MO Center= 5.7D-02, 2.2D-07, 9.3D-07, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.321205 2 O pz 42 0.299617 2 O pz
34 0.217006 2 O pz 37 0.208154 2 O py
41 0.194164 2 O py 60 0.170572 3 H s
70 -0.170568 4 H s 61 0.161210 3 H s
71 -0.161217 4 H s
Vector 9 Occ=0.000000D+00 E=-1.116533D-02
MO Center= -4.7D-01, 6.8D-06, -2.5D-06, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.481042 1 C py 12 0.360987 1 C py
45 -0.336840 2 O py 17 -0.311735 1 C pz
8 0.236286 1 C py 13 -0.233934 1 C pz
41 -0.228578 2 O py 37 -0.226125 2 O py
46 0.218286 2 O pz 9 -0.153123 1 C pz
Vector 10 Occ=0.000000D+00 E= 1.205244D-03
MO Center= -1.9D+00, -3.7D-06, 3.6D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.775968 1 C s 62 -1.871275 3 H s
72 -1.871334 4 H s 10 -0.309873 1 C s
15 -0.307073 1 C px 6 0.251365 1 C s
Vector 11 Occ=0.000000D+00 E= 2.863756D-02
MO Center= -1.8D+00, 8.3D-06, 2.3D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 3.665269 3 H s 72 -3.665263 4 H s
17 1.202952 1 C pz 16 0.779561 1 C py
61 -0.230610 3 H s 71 0.230591 4 H s
Vector 12 Occ=0.000000D+00 E= 4.458654D-02
MO Center= 8.4D-02, -9.3D-05, -1.7D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.628625 2 O s 15 -1.720391 1 C px
14 -1.672758 1 C s 10 -1.196809 1 C s
39 -0.383553 2 O s 44 -0.355277 2 O px
6 0.267104 1 C s 11 -0.248979 1 C px
35 0.220059 2 O s 24 0.176217 1 C dxx
Vector 13 Occ=0.000000D+00 E= 7.209152D-02
MO Center= -5.7D-01, -1.4D-05, 1.1D-05, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.037471 1 C py 17 -0.672324 1 C pz
12 -0.516584 1 C py 13 0.334767 1 C pz
41 0.168086 2 O py 8 -0.164611 1 C py
Vector 14 Occ=0.000000D+00 E= 1.091409D-01
MO Center= -6.1D-01, 1.9D-04, 2.9D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 6.491554 3 H s 72 -6.492638 4 H s
17 4.990527 1 C pz 16 3.234061 1 C py
61 1.193042 3 H s 71 -1.193469 4 H s
46 -0.740990 2 O pz 45 -0.480191 2 O py
Vector 15 Occ=0.000000D+00 E= 1.144304D-01
MO Center= -1.5D+00, -1.0D-04, -1.8D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.403862 1 C s 62 -3.985236 3 H s
72 -3.983423 4 H s 43 -2.271893 2 O s
15 -1.803184 1 C px 61 -1.392059 3 H s
71 -1.391734 4 H s 44 0.760766 2 O px
11 0.404069 1 C px 10 0.294502 1 C s
Vector 16 Occ=0.000000D+00 E= 1.575861D-01
MO Center= -1.2D+00, 2.1D-05, 3.1D-05, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.079042 1 C s 61 -2.160401 3 H s
71 -2.160485 4 H s 62 1.082834 3 H s
72 1.082880 4 H s 6 -1.071731 1 C s
44 0.826665 2 O px 14 -0.815301 1 C s
43 -0.805315 2 O s 24 -0.788618 1 C dxx
Vector 17 Occ=0.000000D+00 E= 1.955216D-01
MO Center= 1.3D+00, -1.4D-06, 2.4D-06, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.515875 1 C s 43 -3.184733 2 O s
44 2.908929 2 O px 6 -1.471503 1 C s
14 1.399152 1 C s 11 1.026788 1 C px
61 0.941002 3 H s 71 0.941030 4 H s
29 -0.821620 1 C dzz 27 -0.777576 1 C dyy
Vector 18 Occ=0.000000D+00 E= 2.238981D-01
MO Center= -1.2D+00, -1.6D-05, -2.0D-05, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 2.842315 3 H s 71 -2.842292 4 H s
62 -1.565855 3 H s 72 1.565847 4 H s
13 1.504234 1 C pz 12 0.974804 1 C py
9 0.287633 1 C pz 42 -0.277373 2 O pz
60 0.197084 3 H s 70 -0.197063 4 H s
Vector 19 Occ=0.000000D+00 E= 2.423086D-01
MO Center= 6.3D-01, 1.2D-05, -7.1D-06, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.648321 2 O py 46 -1.068178 2 O pz
16 -0.810075 1 C py 17 0.524961 1 C pz
41 -0.523458 2 O py 42 0.339222 2 O pz
12 -0.177567 1 C py
Vector 20 Occ=0.000000D+00 E= 2.798374D-01
MO Center= 2.7D-01, -7.5D-05, -1.1D-04, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.856636 2 O s 14 -3.553266 1 C s
39 -2.989530 2 O s 10 -2.096159 1 C s
15 -1.530956 1 C px 6 0.650046 1 C s
44 -0.610908 2 O px 11 0.375270 1 C px
29 0.363852 1 C dzz 27 0.360151 1 C dyy
Vector 21 Occ=0.000000D+00 E= 3.116204D-01
MO Center= 6.9D-01, 4.2D-05, 5.8D-05, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 4.945675 3 H s 72 -4.945449 4 H s
17 4.753007 1 C pz 16 3.080139 1 C py
46 -2.755373 2 O pz 45 -1.785592 2 O py
61 1.531269 3 H s 71 -1.531302 4 H s
13 1.266465 1 C pz 12 0.820720 1 C py
Vector 22 Occ=0.000000D+00 E= 3.923715D-01
MO Center= -2.9D-01, 3.1D-05, 5.1D-05, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.357455 1 C s 43 -9.147768 2 O s
14 6.809116 1 C s 11 4.570746 1 C px
44 3.049120 2 O px 39 -2.474014 2 O s
40 1.642329 2 O px 62 -1.602938 3 H s
72 -1.603658 4 H s 6 -1.112420 1 C s
Vector 23 Occ=0.000000D+00 E= 4.881888D-01
MO Center= -7.7D-01, -1.0D-06, 2.4D-05, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.856142 1 C s 14 -3.379905 1 C s
43 -3.337233 2 O s 6 -2.189417 1 C s
61 2.000610 3 H s 71 2.000728 4 H s
29 -1.354484 1 C dzz 24 -1.339478 1 C dxx
44 1.248050 2 O px 15 1.229285 1 C px
Vector 24 Occ=0.000000D+00 E= 5.129565D-01
MO Center= -4.9D-01, -1.4D-05, -3.1D-05, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.600759 1 C pz 60 -1.370702 3 H s
70 1.370691 4 H s 62 1.297639 3 H s
72 -1.297843 4 H s 61 1.256535 3 H s
71 -1.256166 4 H s 13 -1.210296 1 C pz
16 1.037356 1 C py 12 -0.784320 1 C py
center of mass
--------------
x = 0.11755863 y = 0.00000100 z = 0.00000128
moments of inertia (a.u.)
------------------
6.339886227326 -0.000000912234 0.000057809128
-0.000000912234 50.172389089098 -2.893399835510
0.000057809128 -2.893399835510 47.582580806280
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -8.000000 -8.000000 16.000000
1 1 0 0 -0.969661 -0.323468 -0.323468 -0.322724
1 0 1 0 -0.000000 -0.000007 -0.000007 0.000014
1 0 0 1 0.000003 -0.000011 -0.000011 0.000025
2 2 0 0 -9.032178 -18.249696 -18.249696 27.467214
2 1 1 0 0.000006 -0.000001 -0.000001 0.000007
2 1 0 1 0.000001 0.000018 0.000018 -0.000036
2 0 2 0 -8.694897 -5.277689 -5.277689 1.860481
2 0 1 1 0.047413 -1.411761 -1.411761 2.870935
2 0 0 2 -8.652458 -6.541320 -6.541320 4.430181
Saving state for dft with suffix hess
/dtemp/bylaska/SNWC/tntjob_29476/dft-m06-2x-C1H2O1-29476.movecs
initial hessian
zero matrix
atom: 1 xyz: 1(+) wall time: 25.6 date: Tue Dec 1 09:24:09 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C1H2O1 charge=0 mult=1 vtag= osmiles:C=O:osmiles machinejob:cascade
Caching 1-el integrals
Time after variat. SCF: 5.7
Time prior to 1st pass: 5.7
Total DFT energy = -114.492203004211
One electron energy = -217.958005679384
Coulomb energy = 86.550821322849
Exchange-Corr. energy = -14.664035684182
Nuclear repulsion energy = 31.579017036507
Numeric. integr. density = 15.999999990913
Total iterative time = 0.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.003602 0.000002 0.000003 0.010651 0.000000 -0.000000
2 O 1.246456 0.000001 -0.000000 0.000000 0.000000 0.000000
3 H -2.106382 -0.964491 -1.488312 0.000000 0.000000 0.000000
4 H -2.106377 0.964488 1.488324 0.000000 0.000000 0.000000
atom: 1 xyz: 1(-) wall time: 26.3 date: Tue Dec 1 09:24:10 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C1H2O1 charge=0 mult=1 vtag= osmiles:C=O:osmiles machinejob:cascade
Caching 1-el integrals
Time after variat. SCF: 6.2
Time prior to 1st pass: 6.2
Total DFT energy = -114.492206165238
One electron energy = -217.658788214276
Coulomb energy = 86.404879887119
Exchange-Corr. energy = -14.658377472554
Nuclear repulsion energy = 31.420079634473
Numeric. integr. density = 16.000000230233
Total iterative time = 0.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.023602 0.000002 0.000003 -0.010160 0.000000 -0.000000
2 O 1.246456 0.000001 -0.000000 0.000000 0.000000 0.000000
3 H -2.106382 -0.964491 -1.488312 0.000000 0.000000 0.000000
4 H -2.106377 0.964488 1.488324 0.000000 0.000000 0.000000
atom: 1 xyz: 2(+) wall time: 27.0 date: Tue Dec 1 09:24:10 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C1H2O1 charge=0 mult=1 vtag= osmiles:C=O:osmiles machinejob:cascade
Caching 1-el integrals
Time after variat. SCF: 6.8
Time prior to 1st pass: 6.8
Total DFT energy = -114.492241364803
One electron energy = -217.807411117634
Coulomb energy = 86.477437118362
Exchange-Corr. energy = -14.661179813514
Nuclear repulsion energy = 31.498912447984
Numeric. integr. density = 16.000000120170
Total iterative time = 0.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.013602 0.010002 0.000003 0.000078 0.003060 0.001945
2 O 1.246456 0.000001 -0.000000 0.000000 0.000000 0.000000
3 H -2.106382 -0.964491 -1.488312 0.000000 0.000000 0.000000
4 H -2.106377 0.964488 1.488324 0.000000 0.000000 0.000000
atom: 1 xyz: 2(-) wall time: 27.6 date: Tue Dec 1 09:24:11 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C1H2O1 charge=0 mult=1 vtag= osmiles:C=O:osmiles machinejob:cascade
Caching 1-el integrals
Time after variat. SCF: 7.2
Time prior to 1st pass: 7.2
Total DFT energy = -114.492241330750
One electron energy = -217.807412751463
Coulomb energy = 86.477438843038
Exchange-Corr. energy = -14.661180020420
Nuclear repulsion energy = 31.498912598095
Numeric. integr. density = 16.000000120167
Total iterative time = 0.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.013602 -0.009998 0.000003 0.000078 -0.003059 -0.001946
2 O 1.246456 0.000001 -0.000000 0.000000 0.000000 0.000000
3 H -2.106382 -0.964491 -1.488312 0.000000 0.000000 0.000000
4 H -2.106377 0.964488 1.488324 0.000000 0.000000 0.000000
atom: 1 xyz: 3(+) wall time: 28.2 date: Tue Dec 1 09:24:12 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C1H2O1 charge=0 mult=1 vtag= osmiles:C=O:osmiles machinejob:cascade
Caching 1-el integrals
Time after variat. SCF: 7.6
Time prior to 1st pass: 7.6
Total DFT energy = -114.492232635295
One electron energy = -217.807496531600
Coulomb energy = 86.477480510688
Exchange-Corr. energy = -14.661188028105
Nuclear repulsion energy = 31.498971413722
Numeric. integr. density = 16.000000116126
Total iterative time = 0.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.013602 0.000002 0.010003 0.000050 0.001947 0.004803
2 O 1.246456 0.000001 -0.000000 0.000000 0.000000 0.000000
3 H -2.106382 -0.964491 -1.488312 0.000000 0.000000 0.000000
4 H -2.106377 0.964488 1.488324 0.000000 0.000000 0.000000
atom: 1 xyz: 3(-) wall time: 28.8 date: Tue Dec 1 09:24:12 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C1H2O1 charge=0 mult=1 vtag= osmiles:C=O:osmiles machinejob:cascade
Caching 1-el integrals
Time after variat. SCF: 8.0
Time prior to 1st pass: 8.0
Total DFT energy = -114.492232615598
One electron energy = -217.807496505954
Coulomb energy = 86.477480347109
Exchange-Corr. energy = -14.661187999914
Nuclear repulsion energy = 31.498971543162
Numeric. integr. density = 16.000000116127
Total iterative time = 0.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.013602 0.000002 -0.009997 0.000050 -0.001947 -0.004804
2 O 1.246456 0.000001 -0.000000 0.000000 0.000000 0.000000
3 H -2.106382 -0.964491 -1.488312 0.000000 0.000000 0.000000
4 H -2.106377 0.964488 1.488324 0.000000 0.000000 0.000000
atom: 2 xyz: 1(+) wall time: 29.3 date: Tue Dec 1 09:24:13 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C1H2O1 charge=0 mult=1 vtag= osmiles:C=O:osmiles machinejob:cascade
Caching 1-el integrals
Time after variat. SCF: 8.5
Time prior to 1st pass: 8.5
Total DFT energy = -114.492210918255
One electron energy = -217.610447990763
Coulomb energy = 86.378606397639
Exchange-Corr. energy = -14.656143561859
Nuclear repulsion energy = 31.395774236729
Numeric. integr. density = 16.000000304537
Total iterative time = 0.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.013602 0.000002 0.000003 -0.008167 0.000000 -0.000000
2 O 1.256456 0.000001 -0.000000 0.009111 -0.000000 0.000000
3 H -2.106382 -0.964491 -1.488312 0.000000 0.000000 0.000000
4 H -2.106377 0.964488 1.488324 0.000000 0.000000 0.000000
atom: 2 xyz: 1(-) wall time: 30.1 date: Tue Dec 1 09:24:13 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C1H2O1 charge=0 mult=1 vtag= osmiles:C=O:osmiles machinejob:cascade
Caching 1-el integrals
Time after variat. SCF: 9.0
Time prior to 1st pass: 9.0
Total DFT energy = -114.492209419618
One electron energy = -218.006563212150
Coulomb energy = 86.577247065400
Exchange-Corr. energy = -14.666278276640
Nuclear repulsion energy = 31.603385003773
Numeric. integr. density = 15.999999917804
Total iterative time = 0.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.013602 0.000002 0.000003 0.008688 0.000000 -0.000000
2 O 1.236456 0.000001 -0.000000 -0.009461 -0.000000 0.000000
3 H -2.106382 -0.964491 -1.488312 0.000000 0.000000 0.000000
4 H -2.106377 0.964488 1.488324 0.000000 0.000000 0.000000
atom: 2 xyz: 2(+) wall time: 30.7 date: Tue Dec 1 09:24:14 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C1H2O1 charge=0 mult=1 vtag= osmiles:C=O:osmiles machinejob:cascade
Caching 1-el integrals
Time after variat. SCF: 9.5
Time prior to 1st pass: 9.5
Total DFT energy = -114.492254767128
One electron energy = -217.807454975740
Coulomb energy = 86.477459753989
Exchange-Corr. energy = -14.661183974269
Nuclear repulsion energy = 31.498924428893
Numeric. integr. density = 16.000000123375
Total iterative time = 0.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.013602 0.000002 0.000003 0.000089 -0.000730 -0.000208
2 O 1.246456 0.010001 -0.000000 0.000002 0.000367 0.000239
3 H -2.106382 -0.964491 -1.488312 0.000000 0.000000 0.000000
4 H -2.106377 0.964488 1.488324 0.000000 0.000000 0.000000
atom: 2 xyz: 2(-) wall time: 31.3 date: Tue Dec 1 09:24:15 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C1H2O1 charge=0 mult=1 vtag= osmiles:C=O:osmiles machinejob:cascade
Caching 1-el integrals
Time after variat. SCF: 10.0
Time prior to 1st pass: 10.0
Total DFT energy = -114.492254806581
One electron energy = -217.807453516970
Coulomb energy = 86.477458127819
Exchange-Corr. energy = -14.661183780446
Nuclear repulsion energy = 31.498924363016
Numeric. integr. density = 16.000000123374
Total iterative time = 0.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.013602 0.000002 0.000003 0.000089 0.000731 0.000207
2 O 1.246456 -0.009999 -0.000000 0.000002 -0.000367 -0.000239
3 H -2.106382 -0.964491 -1.488312 0.000000 0.000000 0.000000
4 H -2.106377 0.964488 1.488324 0.000000 0.000000 0.000000
atom: 2 xyz: 3(+) wall time: 31.9 date: Tue Dec 1 09:24:15 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C1H2O1 charge=0 mult=1 vtag= osmiles:C=O:osmiles machinejob:cascade
Caching 1-el integrals
Time after variat. SCF: 10.4
Time prior to 1st pass: 10.4
Total DFT energy = -114.492253670501
One electron energy = -217.807462816429
Coulomb energy = 86.477464865622
Exchange-Corr. energy = -14.661184175721
Nuclear repulsion energy = 31.498928456027
Numeric. integr. density = 16.000000118642
Total iterative time = 0.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.013602 0.000002 0.000003 0.000090 -0.000207 -0.000925
2 O 1.246456 0.000001 0.010000 -0.000000 0.000237 0.000587
3 H -2.106382 -0.964491 -1.488312 0.000000 0.000000 0.000000
4 H -2.106377 0.964488 1.488324 0.000000 0.000000 0.000000
atom: 2 xyz: 3(-) wall time: 32.5 date: Tue Dec 1 09:24:16 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C1H2O1 charge=0 mult=1 vtag= osmiles:C=O:osmiles machinejob:cascade
Caching 1-el integrals
Time after variat. SCF: 10.8
Time prior to 1st pass: 10.8
Total DFT energy = -114.492253686187
One electron energy = -217.807462536563
Coulomb energy = 86.477464844699
Exchange-Corr. energy = -14.661184185729
Nuclear repulsion energy = 31.498928191405
Numeric. integr. density = 16.000000118642
Total iterative time = 0.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.013602 0.000002 0.000003 0.000090 0.000208 0.000924
2 O 1.246456 0.000001 -0.010000 -0.000000 -0.000237 -0.000587
3 H -2.106382 -0.964491 -1.488312 0.000000 0.000000 0.000000
4 H -2.106377 0.964488 1.488324 0.000000 0.000000 0.000000
atom: 3 xyz: 1(+) wall time: 33.1 date: Tue Dec 1 09:24:17 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C1H2O1 charge=0 mult=1 vtag= osmiles:C=O:osmiles machinejob:cascade
Caching 1-el integrals
Time after variat. SCF: 11.3
Time prior to 1st pass: 11.3
Total DFT energy = -114.492250187285
One electron energy = -217.833421282803
Coulomb energy = 86.492375015948
Exchange-Corr. energy = -14.662519331031
Nuclear repulsion energy = 31.511315410601
Numeric. integr. density = 16.000000080966
Total iterative time = 0.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.013602 0.000002 0.000003 -0.000919 -0.000465 -0.000718
2 O 1.246456 0.000001 -0.000000 -0.000425 -0.000205 -0.000317
3 H -2.096382 -0.964491 -1.488312 0.001290 0.000600 0.000927
4 H -2.106377 0.964488 1.488324 0.000000 0.000000 0.000000
atom: 3 xyz: 1(-) wall time: 33.7 date: Tue Dec 1 09:24:17 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C1H2O1 charge=0 mult=1 vtag= osmiles:C=O:osmiles machinejob:cascade
Caching 1-el integrals
Time after variat. SCF: 11.7
Time prior to 1st pass: 11.7
Total DFT energy = -114.492249320943
One electron energy = -217.782162417406
Coulomb energy = 86.462781826691
Exchange-Corr. energy = -14.659847421890
Nuclear repulsion energy = 31.486978691661
Numeric. integr. density = 16.000000156899
Total iterative time = 0.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.013602 0.000002 0.000003 0.001133 0.000451 0.000696
2 O 1.246456 0.000001 -0.000000 0.000384 0.000203 0.000314
3 H -2.116382 -0.964491 -1.488312 -0.001371 -0.000602 -0.000928
4 H -2.106377 0.964488 1.488324 0.000000 0.000000 0.000000
atom: 3 xyz: 2(+) wall time: 34.3 date: Tue Dec 1 09:24:18 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C1H2O1 charge=0 mult=1 vtag= osmiles:C=O:osmiles machinejob:cascade
Caching 1-el integrals
Time after variat. SCF: 12.1
Time prior to 1st pass: 12.1
Total DFT energy = -114.492252111083
One electron energy = -217.823640142767
Coulomb energy = 86.486197009701
Exchange-Corr. energy = -14.662182918570
Nuclear repulsion energy = 31.507373940553
Numeric. integr. density = 16.000000088386
Total iterative time = 0.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.013602 0.000002 0.000003 -0.000362 -0.001153 -0.000870
2 O 1.246456 0.000001 -0.000000 -0.000100 0.000177 -0.000013
3 H -2.106382 -0.954491 -1.488312 0.000567 0.000904 0.001029
4 H -2.106377 0.964488 1.488324 0.000000 0.000000 0.000000
atom: 3 xyz: 2(-) wall time: 34.9 date: Tue Dec 1 09:24:18 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C1H2O1 charge=0 mult=1 vtag= osmiles:C=O:osmiles machinejob:cascade
Caching 1-el integrals
Time after variat. SCF: 12.6
Time prior to 1st pass: 12.6
Total DFT energy = -114.492251939049
One electron energy = -217.791858573498
Coulomb energy = 86.468908891271
Exchange-Corr. energy = -14.660180775104
Nuclear repulsion energy = 31.490878518281
Numeric. integr. density = 16.000000154087
Total iterative time = 0.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.013602 0.000002 0.000003 0.000572 0.001153 0.000854
2 O 1.246456 0.000001 -0.000000 0.000064 -0.000177 0.000014
3 H -2.106382 -0.974491 -1.488312 -0.000649 -0.000923 -0.001038
4 H -2.106377 0.964488 1.488324 0.000000 0.000000 0.000000
atom: 3 xyz: 3(+) wall time: 35.5 date: Tue Dec 1 09:24:19 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C1H2O1 charge=0 mult=1 vtag= osmiles:C=O:osmiles machinejob:cascade
Caching 1-el integrals
Time after variat. SCF: 13.0
Time prior to 1st pass: 13.0
Total DFT energy = -114.492247334973
One electron energy = -217.832325587199
Coulomb energy = 86.490919428827
Exchange-Corr. energy = -14.662727493945
Nuclear repulsion energy = 31.511886317344
Numeric. integr. density = 16.000000068702
Total iterative time = 0.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.013602 0.000002 0.000003 -0.000624 -0.000880 -0.001945
2 O 1.246456 0.000001 -0.000000 -0.000144 -0.000013 0.000165
3 H -2.106382 -0.964491 -1.478312 0.000908 0.001041 0.001844
4 H -2.106377 0.964488 1.488324 0.000000 0.000000 0.000000
atom: 3 xyz: 3(-) wall time: 36.1 date: Tue Dec 1 09:24:19 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C1H2O1 charge=0 mult=1 vtag= osmiles:C=O:osmiles machinejob:cascade
Caching 1-el integrals
Time after variat. SCF: 13.4
Time prior to 1st pass: 13.4
Total DFT energy = -114.492247201505
One electron energy = -217.783277527188
Coulomb energy = 86.464242577214
Exchange-Corr. energy = -14.659644021490
Nuclear repulsion energy = 31.486431769959
Numeric. integr. density = 16.000000169743
Total iterative time = 0.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.013602 0.000002 0.000003 0.000809 0.000848 0.001910
2 O 1.246456 0.000001 -0.000000 0.000110 0.000013 -0.000164
3 H -2.106382 -0.964491 -1.498312 -0.000965 -0.001024 -0.001836
4 H -2.106377 0.964488 1.488324 0.000000 0.000000 0.000000
atom: 4 xyz: 1(+) wall time: 36.7 date: Tue Dec 1 09:24:20 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C1H2O1 charge=0 mult=1 vtag= osmiles:C=O:osmiles machinejob:cascade
Caching 1-el integrals
Time after variat. SCF: 13.9
Time prior to 1st pass: 13.9
Total DFT energy = -114.492250187074
One electron energy = -217.833421164502
Coulomb energy = 86.492374924325
Exchange-Corr. energy = -14.662519320790
Nuclear repulsion energy = 31.511315373893
Numeric. integr. density = 16.000000080966
Total iterative time = 0.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.013602 0.000002 0.000003 -0.000918 0.000466 0.000718
2 O 1.246456 0.000001 -0.000000 -0.000425 0.000205 0.000317
3 H -2.106382 -0.964491 -1.488312 0.000053 -0.000070 -0.000108
4 H -2.096377 0.964488 1.488324 0.001290 -0.000601 -0.000926
atom: 4 xyz: 1(-) wall time: 37.2 date: Tue Dec 1 09:24:21 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C1H2O1 charge=0 mult=1 vtag= osmiles:C=O:osmiles machinejob:cascade
Caching 1-el integrals
Time after variat. SCF: 14.3
Time prior to 1st pass: 14.3
Total DFT energy = -114.492249321202
One electron energy = -217.782162533025
Coulomb energy = 86.462781915725
Exchange-Corr. energy = -14.659847431724
Nuclear repulsion energy = 31.486978727822
Numeric. integr. density = 16.000000156899
Total iterative time = 0.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.013602 0.000002 0.000003 0.001133 -0.000451 -0.000696
2 O 1.246456 0.000001 -0.000000 0.000384 -0.000204 -0.000314
3 H -2.106382 -0.964491 -1.488312 -0.000147 0.000053 0.000082
4 H -2.116377 0.964488 1.488324 -0.001371 0.000601 0.000928
atom: 4 xyz: 2(+) wall time: 37.8 date: Tue Dec 1 09:24:21 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C1H2O1 charge=0 mult=1 vtag= osmiles:C=O:osmiles machinejob:cascade
Caching 1-el integrals
Time after variat. SCF: 14.7
Time prior to 1st pass: 14.7
Total DFT energy = -114.492251941939
One electron energy = -217.791858706394
Coulomb energy = 86.468908991571
Exchange-Corr. energy = -14.660180787244
Nuclear repulsion energy = 31.490878560128
Numeric. integr. density = 16.000000154087
Total iterative time = 0.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.013602 0.000002 0.000003 0.000572 -0.001152 -0.000855
2 O 1.246456 0.000001 -0.000000 0.000064 0.000176 -0.000014
3 H -2.106382 -0.964491 -1.488312 0.000012 0.000054 -0.000170
4 H -2.106377 0.974488 1.488324 -0.000649 0.000922 0.001039
atom: 4 xyz: 2(-) wall time: 38.4 date: Tue Dec 1 09:24:22 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C1H2O1 charge=0 mult=1 vtag= osmiles:C=O:osmiles machinejob:cascade
Caching 1-el integrals
Time after variat. SCF: 15.2
Time prior to 1st pass: 15.2
Total DFT energy = -114.492252108248
One electron energy = -217.823640009001
Coulomb energy = 86.486196908913
Exchange-Corr. energy = -14.662182906325
Nuclear repulsion energy = 31.507373898166
Numeric. integr. density = 16.000000088386
Total iterative time = 0.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.013602 0.000002 0.000003 -0.000362 0.001153 0.000870
2 O 1.246456 0.000001 -0.000000 -0.000100 -0.000177 0.000014
3 H -2.106382 -0.964491 -1.488312 -0.000105 -0.000072 0.000146
4 H -2.106377 0.954488 1.488324 0.000567 -0.000905 -0.001029
atom: 4 xyz: 3(+) wall time: 39.0 date: Tue Dec 1 09:24:22 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C1H2O1 charge=0 mult=1 vtag= osmiles:C=O:osmiles machinejob:cascade
Caching 1-el integrals
Time after variat. SCF: 15.6
Time prior to 1st pass: 15.6
Total DFT energy = -114.492247199268
One electron energy = -217.783277376088
Coulomb energy = 86.464242486009
Exchange-Corr. energy = -14.659644012100
Nuclear repulsion energy = 31.486431702912
Numeric. integr. density = 16.000000169743
Total iterative time = 0.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.013602 0.000002 0.000003 0.000809 -0.000848 -0.001910
2 O 1.246456 0.000001 -0.000000 0.000110 -0.000013 0.000164
3 H -2.106382 -0.964491 -1.488312 0.000046 -0.000163 -0.000090
4 H -2.106377 0.964488 1.498324 -0.000965 0.001024 0.001836
atom: 4 xyz: 3(-) wall time: 39.6 date: Tue Dec 1 09:24:23 2015
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C1H2O1 charge=0 mult=1 vtag= osmiles:C=O:osmiles machinejob:cascade
Caching 1-el integrals
Time after variat. SCF: 16.0
Time prior to 1st pass: 16.0
Total DFT energy = -114.492247337092
One electron energy = -217.832325739704
Coulomb energy = 86.490919520553
Exchange-Corr. energy = -14.662727503420
Nuclear repulsion energy = 31.511886385478
Numeric. integr. density = 16.000000068701
Total iterative time = 0.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.013602 0.000002 0.000003 -0.000624 0.000880 0.001944
2 O 1.246456 0.000001 -0.000000 -0.000144 0.000013 -0.000165
3 H -2.106382 -0.964491 -1.488312 -0.000140 0.000148 0.000064
4 H -2.106377 0.964488 1.478324 0.000908 -0.001041 -0.001844
finite difference hessian delta = 1.000000000000000E-002
1 2 3 4 5 6 7 8
1 1.0405 0.0000 -0.0000 -0.8428 -0.0000 0.0000 -0.1026 -0.0467
2 0.0000 0.3060 0.1946 0.0000 -0.0730 -0.0208 -0.0458 -0.1153
3 -0.0000 0.1946 0.4804 0.0000 -0.0207 -0.0924 -0.0707 -0.0862
4 -0.8428 0.0000 0.0000 0.9286 0.0000 -0.0000 -0.0404 -0.0082
5 -0.0000 -0.0730 -0.0207 0.0000 0.0367 0.0238 -0.0204 0.0177
6 0.0000 -0.0208 -0.0924 -0.0000 0.0238 0.0587 -0.0316 -0.0014
7 -0.1026 -0.0458 -0.0707 -0.0404 -0.0204 -0.0316 0.1330 0.0604
8 -0.0467 -0.1153 -0.0862 -0.0082 0.0177 -0.0014 0.0604 0.0913
9 -0.0716 -0.0864 -0.1927 -0.0127 -0.0013 0.0164 0.0932 0.1033
10 -0.1026 0.0458 0.0707 -0.0405 0.0204 0.0316 0.0100 -0.0062
11 0.0467 -0.1153 -0.0862 0.0082 0.0177 -0.0014 0.0058 0.0063
12 0.0716 -0.0864 -0.1927 0.0127 -0.0013 0.0164 0.0093 -0.0156
9 10 11 12
1 -0.0716 -0.1026 0.0467 0.0716
2 -0.0864 0.0458 -0.1153 -0.0864
3 -0.1927 0.0707 -0.0862 -0.1927
4 -0.0127 -0.0405 0.0082 0.0127
5 -0.0013 0.0204 0.0177 -0.0013
6 0.0164 0.0316 -0.0014 0.0164
7 0.0932 0.0100 0.0058 0.0093
8 0.1033 -0.0062 0.0063 -0.0156
9 0.1840 -0.0095 -0.0158 -0.0077
10 -0.0095 0.1330 -0.0604 -0.0932
11 -0.0158 -0.0604 0.0913 0.1033
12 -0.0077 -0.0932 0.1033 0.1840
finite difference derivative dipole; delta = 1.000000000000000E-002
X vector of derivative dipole (au) [debye/angstrom]
d_dipole_x/ = 1.0647 [ 5.1141]
d_dipole_x/ = -0.0001 [ -0.0003]
d_dipole_x/ = -0.0000 [ -0.0000]
d_dipole_x/ = -0.9806 [ -4.7100]
d_dipole_x/ = 0.0001 [ 0.0004]
d_dipole_x/ = 0.0000 [ 0.0000]
d_dipole_x/ = -0.0237 [ -0.1137]
d_dipole_x/ = -0.0491 [ -0.2357]
d_dipole_x/ = -0.0839 [ -0.4029]
d_dipole_x/ = -0.0237 [ -0.1137]
d_dipole_x/ = 0.0491 [ 0.2357]
d_dipole_x/ = 0.0839 [ 0.4029]
Y vector of derivative dipole (au) [debye/angstrom]
d_dipole_y/ = 0.0000 [ 0.0000]
d_dipole_y/ = 0.3444 [ 1.6542]
d_dipole_y/ = 0.2769 [ 1.3302]
d_dipole_y/ = -0.0000 [ -0.0000]
d_dipole_y/ = -0.3825 [ -1.8374]
d_dipole_y/ = -0.0585 [ -0.2809]
d_dipole_y/ = -0.0405 [ -0.1946]
d_dipole_y/ = 0.0214 [ 0.1026]
d_dipole_y/ = -0.1132 [ -0.5436]
d_dipole_y/ = 0.0405 [ 0.1946]
d_dipole_y/ = 0.0214 [ 0.1026]
d_dipole_y/ = -0.1132 [ -0.5436]
Z vector of derivative dipole (au) [debye/angstrom]
d_dipole_z/ = -0.0000 [ -0.0000]
d_dipole_z/ = 0.2778 [ 1.3344]
d_dipole_z/ = 0.5929 [ 2.8479]
d_dipole_z/ = 0.0000 [ 0.0000]
d_dipole_z/ = -0.0589 [ -0.2828]
d_dipole_z/ = -0.4335 [ -2.0821]
d_dipole_z/ = -0.0625 [ -0.3004]
d_dipole_z/ = -0.1140 [ -0.5475]
d_dipole_z/ = -0.0796 [ -0.3824]
d_dipole_z/ = 0.0625 [ 0.3004]
d_dipole_z/ = -0.1140 [ -0.5475]
d_dipole_z/ = -0.0796 [ -0.3824]
triangle hessian written to
/dtemp/bylaska/SNWC/tntjob_29476/dft-m06-2x-C1H2O1-29476.hess
derivative dipole written to
/dtemp/bylaska/SNWC/tntjob_29476/dft-m06-2x-C1H2O1-29476.fd_ddipole
Deleting state for dft with suffix hess
/dtemp/bylaska/SNWC/tntjob_29476/dft-m06-2x-C1H2O1-29476.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 -1.0136019D+00 1.6889389D-06 2.5042795D-06 1.2000000D+01
O 2 1.2464557D+00 7.6421145D-07 -2.3002638D-07 1.5994910D+01
H 3 -2.1063816D+00 -9.6449091D-01 -1.4883121D+00 1.0078250D+00
H 4 -2.1063769D+00 9.6448846D-01 1.4883240D+00 1.0078250D+00
--------------------------------------------------------------------------
----------------------------------------------------
MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu)
----------------------------------------------------
1 2 3 4 5 6 7 8 9 10
----- ----- ----- ----- -----
1 8.67098D+01
2 3.20841D-04 2.54989D+01
3 -6.08567D-05 1.62185D+01 4.00298D+01
4 -6.08303D+01 3.67465D-05 6.34095D-05 5.80541D+01
5 -6.33602D-04 -5.27273D+00 -1.49761D+00 1.04965D-04 2.29618D+00
6 1.28138D-04 -1.49942D+00 -6.67272D+00 -2.90915D-05 1.48830D+00 3.67072D+00
7 -2.94941D+01 -1.31723D+01 -2.03263D+01 -1.00742D+01 -5.09295D+00 -7.85912D+00 1.31986D+02
8 -1.34371D+01 -3.31513D+01 -2.47918D+01 -2.04793D+00 4.40559D+00 -3.39558D-01 5.99762D+01 9.06313D+01
9 -2.05971D+01 -2.48466D+01 -5.54152D+01 -3.16157D+00 -3.25286D-01 4.09353D+00 9.24603D+01 1.02520D+02 1.82551D+02
10 -2.94933D+01 1.31719D+01 2.03259D+01 -1.00753D+01 5.09293D+00 7.85907D+00 9.92313D+00 -6.10556D+00 -9.42178D+00 1.31985D+02
11 1.34364D+01 -3.31507D+01 -2.47911D+01 2.04785D+00 4.40559D+00 -3.39478D-01 5.79163D+00 6.21047D+00 -1.56744D+01 -5.99744D+01
12 2.05972D+01 -2.48466D+01 -5.54155D+01 3.16170D+00 -3.25319D-01 4.09350D+00 9.22757D+00 -1.54330D+01 -7.64220D+00 -9.24604D+01
11 12
----- ----- ----- ----- -----
11 9.06293D+01
12 1.02519D+02 1.82553D+02
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Frequencies expressed in cm-1)
1 2 3 4 5 6
Frequency -47.58 -17.42 29.66 74.34 134.35 457.78
1 -0.18260 -0.00547 -0.00516 -0.01396 -0.00211 -0.00058
2 -0.01589 0.11861 -0.02546 0.14838 0.15316 0.00067
3 -0.00840 -0.11240 -0.03374 0.18303 -0.10770 0.00102
4 -0.18131 -0.00544 -0.00513 -0.01389 -0.00212 -0.00077
5 0.00001 0.15764 -0.14809 0.01010 -0.11574 0.00014
6 0.00913 -0.12168 -0.18948 -0.01510 0.08872 0.00021
7 -0.16310 0.00520 -0.15836 -0.20396 0.01250 -0.00297
8 -0.02651 0.10102 0.03310 0.21154 0.27994 0.59225
9 -0.01606 -0.10865 0.03991 0.28070 -0.20011 -0.38123
10 -0.20008 -0.01611 0.14806 0.17702 -0.01656 -0.00051
11 -0.02111 0.10038 0.03191 0.21793 0.27971 -0.59050
12 -0.01763 -0.10833 0.04049 0.27676 -0.20022 0.38394
7 8 9 10 11 12
Frequency 1218.80 1280.53 1543.42 1862.93 2961.72 3024.28
1 0.00003 -0.00001 -0.00129 -0.21508 0.05893 0.00001
2 0.12433 0.06857 0.00014 -0.00005 -0.00003 0.05221
3 -0.07965 0.10748 0.00025 -0.00004 -0.00003 0.08058
4 0.00011 0.00004 0.07446 0.15443 -0.00087 -0.00000
5 -0.02984 -0.03677 -0.00002 0.00001 0.00001 -0.00021
6 0.01884 -0.05720 -0.00003 0.00001 0.00000 -0.00031
7 0.00344 0.56400 -0.58365 0.06457 -0.34359 -0.34320
8 -0.50207 -0.11201 0.18047 -0.08910 -0.32479 -0.30942
9 0.32304 -0.18075 0.28019 -0.13886 -0.50162 -0.47746
10 -0.00383 -0.56331 -0.58395 0.06493 -0.34309 0.34374
11 -0.50182 -0.11191 -0.18058 0.08958 0.32576 -0.30851
12 0.32343 -0.17931 -0.28087 0.13896 0.50187 -0.47711
----------------------------------------------------------------------------
Normal Eigenvalue || Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -47.576 || 0.038 0.034 0.036
2 -17.424 || -0.001 -0.074 0.013
3 29.664 || -0.001 0.261 0.332
4 74.340 || -0.003 0.290 0.414
5 134.345 || -0.001 0.567 -0.416
6 457.784 || 0.031 0.001 0.002
7 1218.804 || -0.000 -0.307 0.209
8 1280.528 || 0.000 0.293 0.449
9 1543.416 || 0.536 -0.001 -0.001
10 1862.935 || -1.688 -0.000 -0.000
11 2961.716 || 0.941 -0.000 -0.001
12 3024.277 || -0.000 -0.783 -1.210
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -47.576 || 0.000169 0.004 0.165 0.063
2 -17.424 || 0.000247 0.006 0.241 0.092
3 29.664 || 0.007730 0.178 7.536 2.868
4 74.340 || 0.011068 0.255 10.789 4.106
5 134.345 || 0.021459 0.495 20.920 7.961
6 457.784 || 0.000041 0.001 0.040 0.015
7 1218.804 || 0.005958 0.137 5.808 2.210
8 1280.528 || 0.012461 0.287 12.148 4.623
9 1543.416 || 0.012438 0.287 12.125 4.614
10 1862.935 || 0.123503 2.849 120.397 45.817
11 2961.716 || 0.038392 0.886 37.427 14.243
12 3024.277 || 0.090006 2.077 87.742 33.390
----------------------------------------------------------------------------
Vibrational analysis via the FX method
--- with translations and rotations projected out ---
--- via the Eckart algorithm ---
Projected Nuclear Hessian trans-rot subspace norm:4.2382D-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 8.70043D+01
2 -1.27196D-03 2.54070D+01
3 -1.08261D-03 1.61768D+01 3.99349D+01
4 -6.07970D+01 -1.50709D-03 -8.15041D-04 5.78909D+01
5 -1.11412D-04 -5.24824D+00 -1.60473D+00 -3.35733D-05 2.21450D+00
6 -4.31196D-04 -1.59740D+00 -6.70302D+00 -5.13218D-04 1.58396D+00 3.64065D+00
7 -2.90044D+01 -1.33194D+01 -2.05072D+01 -1.04160D+01 -5.07457D+00 -7.84360D+00 1.31964D+02
8 -1.33434D+01 -3.33772D+01 -2.47163D+01 -2.02143D+00 4.63910D+00 -4.03826D-01 6.01707D+01 8.77842D+01
9 -2.05914D+01 -2.47221D+01 -5.55524D+01 -3.12098D+00 -3.93674D-01 4.30563D+00 9.27961D+01 1.04306D+02 1.81196D+02
10 -2.90113D+01 1.33298D+01 2.05141D+01 -1.04222D+01 5.07509D+00 7.84713D+00 9.61439D+00 -6.07451D+00 -9.30930D+00 1.32013D+02
11 1.33483D+01 -3.33849D+01 -2.47110D+01 2.02676D+00 4.64849D+00 -3.94305D-01 6.00571D+00 8.90663D+00 -1.74311D+01 -6.01398D+01
12 2.05969D+01 -2.47344D+01 -5.55446D+01 3.12584D+00 -3.79180D-01 4.32035D+00 9.21388D+00 -1.74105D+01 -6.65792D+00 -9.27388D+01
11 12
----- ----- ----- ----- -----
11 8.77736D+01
12 1.04270D+02 1.81110D+02
center of mass
--------------
x = 0.11755863 y = 0.00000100 z = 0.00000128
moments of inertia (a.u.)
------------------
6.339886227326 -0.000000912234 0.000057809128
-0.000000912234 50.172389089098 -2.893399835510
0.000057809128 -2.893399835510 47.582580806280
Rotational Constants
--------------------
A= 9.495466 cm-1 ( 13.661553 K)
B= 1.317073 cm-1 ( 1.894932 K)
C= 1.156641 cm-1 ( 1.664111 K)
Temperature = 298.15K
frequency scaling parameter = 1.0000
Zero-Point correction to Energy = 16.992 kcal/mol ( 0.027079 au)
Thermal correction to Energy = 18.789 kcal/mol ( 0.029943 au)
Thermal correction to Enthalpy = 19.381 kcal/mol ( 0.030886 au)
Total Entropy = 53.549 cal/mol-K
- Translational = 36.114 cal/mol-K (mol. weight = 30.0106)
- Rotational = 17.355 cal/mol-K (symmetry # = 1)
- Vibrational = 0.080 cal/mol-K
Cv (constant volume heat capacity) = 6.394 cal/mol-K
- Translational = 2.979 cal/mol-K
- Rotational = 2.979 cal/mol-K
- Vibrational = 0.435 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 -0.00362 -0.00034 -0.18241 -0.00364 -0.00459 -0.00123
2 -0.00324 -0.02474 -0.00472 0.24399 0.00147 -0.01128
3 -0.03798 -0.00698 -0.00511 -0.00284 0.20053 0.13105
4 -0.00362 -0.00034 -0.18241 -0.00364 -0.00459 -0.00123
5 0.00555 -0.24528 0.00033 0.00148 -0.00075 0.00159
6 -0.24189 0.00076 0.00476 0.00255 0.00369 -0.01610
7 -0.13414 -0.08936 -0.17376 -0.10358 -0.13516 -0.09264
8 -0.04475 0.08539 -0.00199 0.38586 -0.32439 0.47287
9 0.08476 -0.01299 -0.01322 -0.02139 0.50758 -0.11558
10 0.12691 0.08868 -0.19106 0.09631 0.12599 0.09018
11 0.02977 0.07839 -0.01232 0.33665 0.32948 -0.50789
12 0.03647 -0.00845 -0.00653 0.01050 0.08384 0.51999
7 8 9 10 11 12
P.Frequency 1222.27 1278.58 1541.23 1862.39 2962.04 3025.26
1 -0.00001 0.00004 0.00251 -0.21584 0.05846 0.00019
2 0.12575 -0.06695 0.00013 -0.00003 -0.00021 0.05226
3 -0.07876 -0.10823 0.00015 -0.00003 -0.00030 0.08065
4 -0.00000 0.00006 0.07181 0.15505 -0.00060 -0.00001
5 -0.03112 0.03678 -0.00005 0.00001 0.00001 -0.00029
6 0.01869 0.05796 -0.00007 0.00001 0.00001 -0.00045
7 0.01024 -0.56368 -0.58415 0.05452 -0.34209 -0.34555
8 -0.50180 0.10703 0.18262 -0.08590 -0.32419 -0.31006
9 0.32045 0.18492 0.28197 -0.13262 -0.50035 -0.47846
10 -0.01008 0.56222 -0.58547 0.05470 -0.34438 0.34340
11 -0.50166 0.10639 -0.18326 0.08608 0.32655 -0.30758
12 0.32066 0.18393 -0.28262 0.13276 0.50381 -0.47464
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -0.000 || -0.003 -0.015 0.430
2 -0.000 || 0.000 0.463 -0.013
3 0.000 || 0.032 0.011 0.021
4 0.000 || 0.001 0.515 -0.020
5 0.000 || -0.017 -0.001 0.415
6 0.000 || 0.025 -0.031 0.311
7 1222.265 || 0.000 -0.300 0.212
8 1278.584 || -0.000 -0.298 -0.448
9 1541.225 || 0.506 -0.001 -0.001
10 1862.393 || -1.699 -0.000 -0.000
11 2962.044 || 0.938 -0.003 -0.004
12 3025.256 || -0.003 -0.783 -1.210
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -0.000 || 0.008018 0.185 7.816 2.974
2 -0.000 || 0.009314 0.215 9.079 3.455
3 0.000 || 0.000068 0.002 0.066 0.025
4 0.000 || 0.011528 0.266 11.238 4.277
5 0.000 || 0.007481 0.173 7.293 2.775
6 0.000 || 0.004251 0.098 4.144 1.577
7 1222.265 || 0.005845 0.135 5.698 2.169
8 1278.584 || 0.012563 0.290 12.247 4.661
9 1541.225 || 0.011102 0.256 10.823 4.119
10 1862.393 || 0.125136 2.887 121.989 46.422
11 2962.044 || 0.038116 0.879 37.157 14.140
12 3025.256 || 0.090052 2.078 87.787 33.407
----------------------------------------------------------------------------
vib:animation F
Task times cpu: 10.9s wall: 15.0s
NWChem Input Module
-------------------
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=m06-2x formula=C1H2O1 charge=0 mult=1 vtag= osmiles:C=O:osmiles machinejob:cascade
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
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 -1.01360189 0.00000169 0.00000250 2.096
2 1.24645567 0.00000076 -0.00000023 1.576
3 -2.10638156 -0.96449091 -1.48831208 1.172
4 -2.10637689 0.96448846 1.48832397 1.172
number of segments per atom = 128
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 108, 0 ) 0
2 ( 64, 0 ) 0
3 ( 31, 0 ) 0
4 ( 31, 0 ) 0
number of -cosmo- surface points = 234
molecular surface = 60.556 angstrom**2
molecular volume = 38.299 angstrom**3
G(cav/disp) = 1.163 kcal/mol
...... end of -cosmo- initialization ......
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 4
No. of electrons : 16
Alpha electrons : 8
Beta electrons : 8
Charge : 0
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: 78
number of shells: 34
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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: 188
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: ovc theory=dft xc=m06-2x formula=C1H2O1 charge=0 mult=1 vtag= osmiles:C=O:osmiles machinejob:cascade
Time after variat. SCF: 16.5
Time prior to 1st pass: 16.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62255606
Stack Space remaining (MW): 62.26 62258628
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO gas phase
d= 0,ls=0.0,diis 1 -114.4922565787 -1.46D+02 2.31D-08 3.91D-12 16.5
d= 0,ls=0.0,diis 2 -114.4922565787 5.68D-13 1.20D-08 7.40D-12 16.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254638
Stack Space remaining (MW): 62.26 62258628
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO solvation phase
d= 0,ls=0.0,diis 1 -114.4989949773 -6.74D-03 2.01D-03 5.53D-03 16.7
d= 0,ls=0.0,diis 2 -114.5004138968 -1.42D-03 3.78D-04 6.03D-03 16.8
d= 0,ls=0.0,diis 3 -114.5009298207 -5.16D-04 3.47D-04 3.31D-04 16.9
d= 0,ls=0.0,diis 4 -114.5009979375 -6.81D-05 7.15D-05 7.77D-06 17.0
d= 0,ls=0.0,diis 5 -114.5010012372 -3.30D-06 9.01D-06 3.93D-07 17.2
d= 0,ls=0.0,diis 6 -114.5010013189 -8.16D-08 2.60D-06 7.91D-08 17.3
Total DFT energy = -114.501001318864
One electron energy = -218.127784696940
Coulomb energy = 86.608525457017
Exchange-Corr. energy = -14.670446329321
Nuclear repulsion energy = 31.499144108547
Numeric. integr. density = 16.000000084107
Total iterative time = 0.8s
COSMO solvation results
-----------------------
gas phase energy = -114.4922565787
sol phase energy = -114.5010013189
(electrostatic) solvation energy = 0.0087447401 ( 5.49 kcal/mol)
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.965775D+01
MO Center= 6.6D-01, 4.0D-07, -1.2D-07, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.553934 2 O s 31 0.464621 2 O s
Vector 2 Occ=2.000000D+00 E=-1.064477D+01
MO Center= -5.4D-01, 8.9D-07, 1.3D-06, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566336 1 C s 2 0.453586 1 C s
Vector 3 Occ=2.000000D+00 E=-1.204124D+00
MO Center= 3.2D-01, 5.8D-07, 3.3D-07, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.490526 2 O s 39 0.283402 2 O s
6 0.214500 1 C s 31 -0.167225 2 O s
Vector 4 Occ=2.000000D+00 E=-7.262716D-01
MO Center= -5.4D-01, 3.7D-07, 2.1D-06, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.444596 1 C s 39 -0.249462 2 O s
35 -0.242958 2 O s
Vector 5 Occ=2.000000D+00 E=-5.843208D-01
MO Center= -3.0D-01, 1.7D-07, 1.1D-06, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.233293 1 C pz 38 0.197555 2 O pz
5 0.160628 1 C pz 42 0.156601 2 O pz
8 0.151164 1 C py 60 -0.151901 3 H s
70 0.151909 4 H s
Vector 6 Occ=2.000000D+00 E=-5.526312D-01
MO Center= 3.5D-01, -1.3D-07, 1.8D-07, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.341895 2 O px 7 -0.253094 1 C px
40 0.242075 2 O px 32 0.239522 2 O px
39 0.230960 2 O s 3 -0.176651 1 C px
35 0.175778 2 O s
Vector 7 Occ=2.000000D+00 E=-4.886883D-01
MO Center= 2.7D-01, 1.2D-06, -9.2D-08, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.295327 2 O py 41 0.254388 2 O py
8 0.203574 1 C py 33 0.195570 2 O py
38 -0.191371 2 O pz 42 -0.164858 2 O pz
Vector 8 Occ=2.000000D+00 E=-3.536075D-01
MO Center= 2.4D-02, 1.7D-07, 8.7D-07, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.311999 2 O pz 42 0.304622 2 O pz
34 0.211436 2 O pz 37 0.202186 2 O py
41 0.197404 2 O py 60 0.170570 3 H s
70 -0.170567 4 H s
Vector 9 Occ=0.000000D+00 E=-9.593831D-03
MO Center= -4.4D-01, 1.1D-06, 1.1D-06, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.424797 1 C py 12 0.388351 1 C py
45 -0.324932 2 O py 17 -0.275294 1 C pz
8 0.258145 1 C py 13 -0.251997 1 C pz
41 -0.241095 2 O py 37 -0.220728 2 O py
46 0.210760 2 O pz 9 -0.167254 1 C pz
Vector 10 Occ=0.000000D+00 E= 9.649885D-03
MO Center= -1.2D+00, 2.3D-05, 5.0D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.430317 1 C s 62 -1.875972 3 H s
72 -1.876216 4 H s 15 -0.714423 1 C px
10 -0.668341 1 C s 43 0.454657 2 O s
6 0.335811 1 C s 24 0.152416 1 C dxx
Vector 11 Occ=0.000000D+00 E= 3.671059D-02
MO Center= -1.6D+00, -5.6D-05, -7.9D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 3.327273 3 H s 72 -3.327101 4 H s
17 0.923327 1 C pz 16 0.598916 1 C py
61 -0.367808 3 H s 71 0.367780 4 H s
Vector 12 Occ=0.000000D+00 E= 4.171519D-02
MO Center= -4.0D-01, -3.8D-05, -6.6D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.873331 1 C s 43 -2.685917 2 O s
15 1.423235 1 C px 10 1.370696 1 C s
62 -0.679465 3 H s 72 -0.679460 4 H s
44 0.596686 2 O px 39 0.344999 2 O s
6 -0.286116 1 C s 11 0.276399 1 C px
Vector 13 Occ=0.000000D+00 E= 7.368953D-02
MO Center= -5.1D-01, -1.3D-05, 1.1D-05, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.016262 1 C py 17 -0.660536 1 C pz
12 -0.513187 1 C py 13 0.332581 1 C pz
Vector 14 Occ=0.000000D+00 E= 1.078924D-01
MO Center= -6.9D-01, 1.2D-04, 1.7D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 6.481361 3 H s 72 -6.481882 4 H s
17 4.844824 1 C pz 16 3.140030 1 C py
61 1.134437 3 H s 71 -1.134655 4 H s
46 -0.620240 2 O pz 45 -0.402159 2 O py
60 -0.150570 3 H s 70 0.150699 4 H s
Vector 15 Occ=0.000000D+00 E= 1.233686D-01
MO Center= -1.5D+00, -4.6D-05, -9.2D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.201869 1 C s 62 -3.949506 3 H s
72 -3.948716 4 H s 43 -1.955925 2 O s
15 -1.929545 1 C px 61 -1.398072 3 H s
71 -1.397961 4 H s 44 0.691433 2 O px
11 0.415503 1 C px 24 0.222654 1 C dxx
Vector 16 Occ=0.000000D+00 E= 1.629693D-01
MO Center= 2.7D-01, 1.3D-05, 1.7D-05, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.589033 1 C s 44 2.306710 2 O px
43 -2.276371 2 O s 6 -1.636253 1 C s
61 -1.292513 3 H s 71 -1.292584 4 H s
29 -1.055940 1 C dzz 24 -1.024713 1 C dxx
27 -1.019284 1 C dyy 62 0.488407 3 H s
Vector 17 Occ=0.000000D+00 E= 1.864140D-01
MO Center= -2.7D-01, 6.7D-06, 1.8D-05, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 1.986625 3 H s 71 1.986697 4 H s
44 1.939625 2 O px 43 -1.801832 2 O s
11 1.333090 1 C px 14 1.330104 1 C s
62 -1.098112 3 H s 72 -1.098112 4 H s
6 -0.571172 1 C s 39 -0.500166 2 O s
Vector 18 Occ=0.000000D+00 E= 2.284977D-01
MO Center= 5.4D-01, 1.2D-05, -7.2D-06, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.649795 2 O py 46 -1.070961 2 O pz
16 -0.860856 1 C py 17 0.561665 1 C pz
41 -0.514353 2 O py 42 0.334243 2 O pz
12 -0.169589 1 C py
Vector 19 Occ=0.000000D+00 E= 2.392345D-01
MO Center= -1.3D+00, -1.7D-05, -2.1D-05, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 2.784765 3 H s 71 -2.784741 4 H s
62 -1.647798 3 H s 72 1.647801 4 H s
13 1.469986 1 C pz 12 0.952421 1 C py
9 0.296055 1 C pz 42 -0.290448 2 O pz
8 0.191955 1 C py 60 0.191481 3 H s
Vector 20 Occ=0.000000D+00 E= 2.690309D-01
MO Center= 3.2D-01, -1.2D-04, -1.7D-04, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.945219 2 O s 14 -4.477722 1 C s
10 -3.311970 1 C s 39 -2.692276 2 O s
15 -1.480906 1 C px 44 -1.127544 2 O px
6 0.906360 1 C s 62 0.620251 3 H s
72 0.619281 4 H s 29 0.522401 1 C dzz
Vector 21 Occ=0.000000D+00 E= 2.928256D-01
MO Center= 6.3D-01, 1.0D-04, 1.5D-04, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 5.143367 3 H s 72 -5.143233 4 H s
17 4.953174 1 C pz 16 3.210514 1 C py
46 -2.782167 2 O pz 45 -1.804065 2 O py
61 1.674416 3 H s 71 -1.674439 4 H s
13 1.342461 1 C pz 12 0.869958 1 C py
Vector 22 Occ=0.000000D+00 E= 3.918629D-01
MO Center= -3.0D-01, 1.9D-05, 3.4D-05, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.911023 1 C s 43 -8.822084 2 O s
14 6.041562 1 C s 11 4.617960 1 C px
44 3.002653 2 O px 39 -2.765393 2 O s
40 1.682784 2 O px 62 -1.405646 3 H s
72 -1.406263 4 H s 6 -1.283491 1 C s
Vector 23 Occ=0.000000D+00 E= 4.967347D-01
MO Center= -8.4D-01, -7.5D-07, 2.0D-05, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.124461 1 C s 14 -3.973599 1 C s
43 -2.816670 2 O s 6 -2.459723 1 C s
61 1.878227 3 H s 71 1.878342 4 H s
24 -1.491014 1 C dxx 29 -1.471850 1 C dzz
15 1.256148 1 C px 27 -1.181779 1 C dyy
Vector 24 Occ=0.000000D+00 E= 5.179138D-01
MO Center= -4.6D-01, -8.1D-06, -2.3D-05, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.575253 1 C pz 60 -1.417757 3 H s
70 1.417750 4 H s 13 -1.384530 1 C pz
62 1.326996 3 H s 72 -1.327114 4 H s
61 1.108550 3 H s 71 -1.108267 4 H s
16 1.020347 1 C py 12 -0.895837 1 C py
center of mass
--------------
x = 0.11755863 y = 0.00000100 z = 0.00000128
moments of inertia (a.u.)
------------------
6.339886227326 -0.000000912234 0.000057809128
-0.000000912234 50.172389089098 -2.893399835510
0.000057809128 -2.893399835510 47.582580806280
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -8.000000 -8.000000 16.000000
1 1 0 0 -1.292002 -0.484639 -0.484639 -0.322724
1 0 1 0 -0.000000 -0.000007 -0.000007 0.000014
1 0 0 1 0.000004 -0.000011 -0.000011 0.000025
2 2 0 0 -8.892403 -18.179808 -18.179808 27.467214
2 1 1 0 0.000006 -0.000001 -0.000001 0.000007
2 1 0 1 0.000000 0.000018 0.000018 -0.000036
2 0 2 0 -8.618480 -5.239480 -5.239480 1.860481
2 0 1 1 0.118977 -1.375979 -1.375979 2.870935
2 0 0 2 -8.512577 -6.471379 -6.471379 4.430181
Task times cpu: 0.9s wall: 1.1s
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: 3545 3573 1.73e+05 1.07e+04 3542 0 0 3730
number of processes/call 1.50e+00 3.61e+00 8.79e+00 0.00e+00 0.00e+00
bytes total: 2.39e+08 2.74e+07 7.16e+07 0.00e+00 0.00e+00 2.98e+04
bytes remote: 1.99e+08 1.56e+07 6.29e+07 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 242208 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 80120 32946744
maximum total K-bytes 81 32947
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. 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, 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: 17.3s wall: 41.6s
##################### 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.