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NWChem/QA/tests/hess_ch4/hess_ch4.out
Huub Van Dam 97f303e6f8 HvD: In the CVS era the $Id: $ tags in the source code files would 
automatically be expanded to include useful information about the
checkin (including the file's revision number). With the switch over
to SVN this was lost because SVN only does this expansion if you 
explicitly ask for it (for every single file). 

I have added a script to the contrib directory that sets the appropriate
property to get SVN to do this expansion. This script will make it easy
to do this every time new source files are added. It is called
svn_expand_Id, the script contains some comments that explain the issue
and how it addresses this.  

This checkin sets this property for a subset of the relevant files
(trying to commit all files at once failed with svn crashing). 
In future the script will only affect those files for which the property
was not set before.
2010-10-29 18:04:21 +00:00

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argument 1 = hess_ch4
Unable to open hess_ch4 --- appending .nw
============================== echo of input deck ==============================
echo
start ch4
# SCF geometry optimization and frequencies for CH4
# $Id$
geometry units au
c 0 0 0
h 1.18 1.18 1.18
symmetry Td
end
basis spherical
c library cc-pvdz
h library cc-pvdz
end
scf; thresh 1e-7; print low; end
task scf optimize
task scf frequencies
dft
xc becke88 lyp
end
task dft optimize
task dft freq
================================================================================
Northwest Computational Chemistry Package (NWChem) 4.5
------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
COPYRIGHT (C) 1994, 1995, 1996, 1997, 1998,
1999, 2000, 2001, 2002, 2003
Pacific Northwest National Laboratory,
Battelle Memorial Institute.
>>> All Rights Reserved <<<
DISCLAIMER
----------
This material was prepared as an account of work sponsored
by an agency of the United States Government. Neither the
United States Government nor the United States Department
of Energy, nor Battelle, nor any of their employees, MAKES
ANY WARRANTY, EXPRESS OR IMPLIED, OR ASSUMES ANY LEGAL
LIABILITY OR RESPONSIBILITY FOR THE ACCURACY, COMPLETENESS,
OR USEFULNESS OF ANY INFORMATION, APPARATUS, PRODUCT,
SOFTWARE, OR PROCESS DISCLOSED, OR REPRESENTS THAT ITS USE
WOULD NOT INFRINGE PRIVATELY OWNED RIGHTS.
LIMITED USE
-----------
This software (including any documentation) is being made
available to you for your internal use only, solely for use
in performance of work directly for the U.S. Federal
Government or work under contracts with the U.S. Department
of Energy or other U.S. Federal Government agencies. This
software is a version which has not yet been evaluated and
cleared for commercialization. Adherence to this notice
may be necessary for the author, Battelle Memorial
Institute, to successfully assert copyright in and
commercialize this software. This software is not intended
for duplication or distribution to third parties without
the permission of the Manager of Software Products at
Pacific Northwest National Laboratory, Richland,
Washington, 99352.
ACKNOWLEDGMENT
--------------
This software and its documentation were produced with
Government support under Contract Number DE-AC06-76RLO-1830
awarded by the United States Department of Energy. The
Government retains a paid-up non-exclusive, irrevocable
worldwide license to reproduce, prepare derivative works,
perform publicly and display publicly by or for the
Government, including the right to distribute to other
Government contractors.
Job information
---------------
hostname = twix
program = /home/edo/nwchem-4.5/bin/LINUX/nwchem
date = Mon Apr 7 13:57:22 2003
compiled = Mon Apr 7 13:56:16 PDT 2003
source = /home/edo/nwchem-4.5
nwchem branch = Development
input = hess_ch4.nw
prefix = ch4.
data base = ./ch4.db
status = startup
nproc = 2
time left = -1s
Memory information
------------------
heap = 6553594 doubles = 50.0 Mbytes
stack = 6553587 doubles = 50.0 Mbytes
global = 13107200 doubles = 100.0 Mbytes (distinct from heap & stack)
total = 26214381 doubles = 200.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = .
0 scratch = .
NWChem Input Module
-------------------
Turning off AUTOSYM since
SYMMETRY directive was detected!
------
auto-z
------
Looking for out-of-plane bends
Geometry "geometry" -> ""
-------------------------
Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 c 6.0000 0.00000000 0.00000000 0.00000000
2 h 1.0000 1.18000000 1.18000000 1.18000000
3 h 1.0000 -1.18000000 -1.18000000 1.18000000
4 h 1.0000 -1.18000000 1.18000000 -1.18000000
5 h 1.0000 1.18000000 -1.18000000 -1.18000000
Atomic Mass
-----------
c 12.000000
h 1.007825
Effective nuclear repulsion energy (a.u.) 13.5404464442
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
Symmetry information
--------------------
Group name Td
Group number 42
Group order 24
No. of unique centers 2
Symmetry unique atoms
1 2
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value
----------- -------- ----- ----- ----- ----- ----- ----------
1 Stretch 1 2 1.08154
2 Stretch 1 3 1.08154
3 Stretch 1 4 1.08154
4 Stretch 1 5 1.08154
5 Bend 2 1 3 109.47122
6 Bend 2 1 4 109.47122
7 Bend 2 1 5 109.47122
8 Bend 3 1 4 109.47122
9 Bend 3 1 5 109.47122
10 Bend 4 1 5 109.47122
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | a.u.
------------------------------------------------------------------------------
2 h | 1 c | 2.04382 | 2.04382
3 h | 1 c | 2.04382 | 2.04382
4 h | 1 c | 2.04382 | 2.04382
5 h | 1 c | 2.04382 | 2.04382
------------------------------------------------------------------------------
number of included internuclear distances: 4
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 h | 1 c | 3 h | 109.47
2 h | 1 c | 4 h | 109.47
2 h | 1 c | 5 h | 109.47
3 h | 1 c | 4 h | 109.47
3 h | 1 c | 5 h | 109.47
4 h | 1 c | 5 h | 109.47
------------------------------------------------------------------------------
number of included internuclear angles: 6
==============================================================================
Basis "ao basis" -> "" (spherical)
-----
c (Carbon)
----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 6.66500000E+03 0.000692
1 S 1.00000000E+03 0.005329
1 S 2.28000000E+02 0.027077
1 S 6.47100000E+01 0.101718
1 S 2.10600000E+01 0.274740
1 S 7.49500000E+00 0.448564
1 S 2.79700000E+00 0.285074
1 S 5.21500000E-01 0.015204
2 S 6.66500000E+03 -0.000146
2 S 1.00000000E+03 -0.001154
2 S 2.28000000E+02 -0.005725
2 S 6.47100000E+01 -0.023312
2 S 2.10600000E+01 -0.063955
2 S 7.49500000E+00 -0.149981
2 S 2.79700000E+00 -0.127262
2 S 5.21500000E-01 0.544529
3 S 1.59600000E-01 1.000000
4 P 9.43900000E+00 0.038109
4 P 2.00200000E+00 0.209480
4 P 5.45600000E-01 0.508557
5 P 1.51700000E-01 1.000000
6 D 5.50000000E-01 1.000000
h (Hydrogen)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 1.30100000E+01 0.019685
1 S 1.96200000E+00 0.137977
1 S 4.44600000E-01 0.478148
2 S 1.22000000E-01 1.000000
3 P 7.27000000E-01 1.000000
Summary of "ao basis" -> "" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
c cc-pvdz 6 14 3s2p1d
h cc-pvdz 3 5 2s1p
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) = 1.0D-07
maximum number of steps (nptopt) = 20
initial hessian option (inhess) = 0
line search option (linopt) = 1
hessian update option (modupd) = 1
saddle point option (modsad) = 0
initial eigen-mode to follow (moddir) = 0
initial variable to follow (vardir) = 0
follow first negative mode (firstneg) = T
apply conjugacy (opcg) = F
source of zmatrix = autoz
-------------------
Energy Minimization
-------------------
Names of Z-matrix variables
1 2 3 4 5
6 7 8 9 10
Variables with the same non-blank name are constrained to be equal
Using diagonal initial Hessian
Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10
--------
Step 0
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 c 6.0000 0.00000000 0.00000000 0.00000000
2 h 1.0000 1.18000000 1.18000000 1.18000000
3 h 1.0000 -1.18000000 -1.18000000 1.18000000
4 h 1.0000 -1.18000000 1.18000000 -1.18000000
5 h 1.0000 1.18000000 -1.18000000 -1.18000000
Atomic Mass
-----------
c 12.000000
h 1.007825
Effective nuclear repulsion energy (a.u.) 13.5404464442
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
Symmetry information
--------------------
Group name Td
Group number 42
Group order 24
No. of unique centers 2
Symmetry unique atoms
1 2
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 34
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = atomic
output vectors = ./ch4.movecs
use symmetry = T
symmetry adapt = T
Forming initial guess at 0.1s
Starting SCF solution at 0.2s
Final RHF results
------------------
Total SCF energy = -40.198474976626
One-electron energy = -79.893976770468
Two-electron energy = 26.155055349680
Nuclear repulsion energy = 13.540446444162
Time for solution = 0.4s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 c 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2 h 1.180000 1.180000 1.180000 -0.003950 -0.003950 -0.003950
3 h -1.180000 -1.180000 1.180000 0.003950 0.003950 -0.003950
4 h -1.180000 1.180000 -1.180000 0.003950 -0.003950 0.003950
5 h 1.180000 -1.180000 -1.180000 -0.003950 0.003950 0.003950
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -40.19847498 0.0D+00 0.00684 0.00433 0.00000 0.00000 1.4
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 1.08154 -0.00684
2 Stretch 1 3 1.08154 -0.00684
3 Stretch 1 4 1.08154 -0.00684
4 Stretch 1 5 1.08154 -0.00684
5 Bend 2 1 3 109.47122 0.00000
6 Bend 2 1 4 109.47122 0.00000
7 Bend 2 1 5 109.47122 0.00000
8 Bend 3 1 4 109.47122 0.00000
9 Bend 3 1 5 109.47122 0.00000
10 Bend 4 1 5 109.47122 0.00000
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 34
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4.movecs
output vectors = ./ch4.movecs
use symmetry = T
symmetry adapt = T
Forming initial guess at 1.5s
Starting SCF solution at 1.6s
Final RHF results
------------------
Total SCF energy = -40.198709031588
One-electron energy = -79.654018831619
Two-electron energy = 26.042383312042
Nuclear repulsion energy = 13.412926487989
Time for solution = 0.2s
Line search:
step= 1.00 grad=-5.3D-04 hess= 3.0D-04 energy= -40.198709 mode=downhill
new step= 0.89 predicted energy= -40.198712
--------
Step 1
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 c 6.0000 0.00000000 0.00000000 0.00000000
2 h 1.0000 1.19001897 1.19001897 1.19001897
3 h 1.0000 -1.19001897 -1.19001897 1.19001897
4 h 1.0000 -1.19001897 1.19001897 -1.19001897
5 h 1.0000 1.19001897 -1.19001897 -1.19001897
Atomic Mass
-----------
c 12.000000
h 1.007825
Effective nuclear repulsion energy (a.u.) 13.4264471761
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
Symmetry information
--------------------
Group name Td
Group number 42
Group order 24
No. of unique centers 2
Symmetry unique atoms
1 2
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 34
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4.movecs
output vectors = ./ch4.movecs
use symmetry = T
symmetry adapt = T
Forming initial guess at 2.3s
Starting SCF solution at 2.3s
Final RHF results
------------------
Total SCF energy = -40.198711968163
One-electron energy = -79.679512945921
Two-electron energy = 26.054353801620
Nuclear repulsion energy = 13.426447176138
Time for solution = 0.3s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 c 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2 h 1.190019 1.190019 1.190019 -0.000025 -0.000025 -0.000025
3 h -1.190019 -1.190019 1.190019 0.000025 0.000025 -0.000025
4 h -1.190019 1.190019 -1.190019 0.000025 -0.000025 0.000025
5 h 1.190019 -1.190019 -1.190019 -0.000025 0.000025 0.000025
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -40.19871197 -2.4D-04 0.00004 0.00003 0.00896 0.01002 3.3
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 1.09073 -0.00004
2 Stretch 1 3 1.09073 -0.00004
3 Stretch 1 4 1.09073 -0.00004
4 Stretch 1 5 1.09073 -0.00004
5 Bend 2 1 3 109.47122 0.00000
6 Bend 2 1 4 109.47122 0.00000
7 Bend 2 1 5 109.47122 0.00000
8 Bend 3 1 4 109.47122 0.00000
9 Bend 3 1 5 109.47122 0.00000
10 Bend 4 1 5 109.47122 0.00000
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 34
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4.movecs
output vectors = ./ch4.movecs
use symmetry = T
symmetry adapt = T
Forming initial guess at 3.3s
Starting SCF solution at 3.3s
Final RHF results
------------------
Total SCF energy = -40.198711977772
One-electron energy = -79.678169730296
Two-electron energy = 26.053723105696
Nuclear repulsion energy = 13.425734646828
Time for solution = 0.2s
Line search:
step= 1.00 grad=-1.9D-08 hess= 9.1D-09 energy= -40.198712 mode=accept
new step= 1.00 predicted energy= -40.198712
--------
Step 2
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 c 6.0000 0.00000000 0.00000000 0.00000000
2 h 1.0000 1.19008212 1.19008212 1.19008212
3 h 1.0000 -1.19008212 -1.19008212 1.19008212
4 h 1.0000 -1.19008212 1.19008212 -1.19008212
5 h 1.0000 1.19008212 -1.19008212 -1.19008212
Atomic Mass
-----------
c 12.000000
h 1.007825
Effective nuclear repulsion energy (a.u.) 13.4257346468
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
Symmetry information
--------------------
Group name Td
Group number 42
Group order 24
No. of unique centers 2
Symmetry unique atoms
1 2
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 34
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4.movecs
output vectors = ./ch4.movecs
use symmetry = T
symmetry adapt = T
The SCF is already converged
Total SCF energy = -40.198711977772
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 c 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2 h 1.190082 1.190082 1.190082 -0.000001 -0.000001 -0.000001
3 h -1.190082 -1.190082 1.190082 0.000001 0.000001 -0.000001
4 h -1.190082 1.190082 -1.190082 0.000001 -0.000001 0.000001
5 h 1.190082 -1.190082 -1.190082 -0.000001 0.000001 0.000001
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 2 -40.19871198 -9.6D-09 0.00000 0.00000 0.00006 0.00006 4.2
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 1.09078 0.00000
2 Stretch 1 3 1.09078 0.00000
3 Stretch 1 4 1.09078 0.00000
4 Stretch 1 5 1.09078 0.00000
5 Bend 2 1 3 109.47122 0.00000
6 Bend 2 1 4 109.47122 0.00000
7 Bend 2 1 5 109.47122 0.00000
8 Bend 3 1 4 109.47122 0.00000
9 Bend 3 1 5 109.47122 0.00000
10 Bend 4 1 5 109.47122 0.00000
----------------------
Optimization converged
----------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 2 -40.19871198 -9.6D-09 0.00000 0.00000 0.00006 0.00006 4.2
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 1.09078 0.00000
2 Stretch 1 3 1.09078 0.00000
3 Stretch 1 4 1.09078 0.00000
4 Stretch 1 5 1.09078 0.00000
5 Bend 2 1 3 109.47122 0.00000
6 Bend 2 1 4 109.47122 0.00000
7 Bend 2 1 5 109.47122 0.00000
8 Bend 3 1 4 109.47122 0.00000
9 Bend 3 1 5 109.47122 0.00000
10 Bend 4 1 5 109.47122 0.00000
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 c 6.0000 0.00000000 0.00000000 0.00000000
2 h 1.0000 1.19008212 1.19008212 1.19008212
3 h 1.0000 -1.19008212 -1.19008212 1.19008212
4 h 1.0000 -1.19008212 1.19008212 -1.19008212
5 h 1.0000 1.19008212 -1.19008212 -1.19008212
Atomic Mass
-----------
c 12.000000
h 1.007825
Effective nuclear repulsion energy (a.u.) 13.4257346468
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
Symmetry information
--------------------
Group name Td
Group number 42
Group order 24
No. of unique centers 2
Symmetry unique atoms
1 2
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 1.09078 0.00924
2 Stretch 1 3 1.09078 0.00924
3 Stretch 1 4 1.09078 0.00924
4 Stretch 1 5 1.09078 0.00924
5 Bend 2 1 3 109.47122 0.00000
6 Bend 2 1 4 109.47122 0.00000
7 Bend 2 1 5 109.47122 0.00000
8 Bend 3 1 4 109.47122 0.00000
9 Bend 3 1 5 109.47122 0.00000
10 Bend 4 1 5 109.47122 0.00000
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | a.u.
------------------------------------------------------------------------------
2 h | 1 c | 2.06128 | 2.06128
3 h | 1 c | 2.06128 | 2.06128
4 h | 1 c | 2.06128 | 2.06128
5 h | 1 c | 2.06128 | 2.06128
------------------------------------------------------------------------------
number of included internuclear distances: 4
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 h | 1 c | 3 h | 109.47
2 h | 1 c | 4 h | 109.47
2 h | 1 c | 5 h | 109.47
3 h | 1 c | 4 h | 109.47
3 h | 1 c | 5 h | 109.47
4 h | 1 c | 5 h | 109.47
------------------------------------------------------------------------------
number of included internuclear angles: 6
==============================================================================
Task times cpu: 2.3s wall: 4.2s
NWChem Input Module
-------------------
NWChem Nuclear Hessian and Frequency Analysis
---------------------------------------------
NWChem Analytic Hessian
-----------------------
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 34
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4.movecs
output vectors = ./ch4.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 4.3s
Starting SCF solution at 4.3s
Final RHF results
------------------
Total SCF energy = -40.198711977772
One-electron energy = -79.678169730296
Two-electron energy = 26.053723105696
Nuclear repulsion energy = 13.425734646828
Time for solution = 0.2s
HESSIAN: the one electron contributions are done in 0.3s
HESSIAN: 2-el 1st deriv. term done in 1.4s
HESSIAN: 2-el 2nd deriv. term done in 2.6s
stpr_wrt_fd_from_sq: overwrite of existing file:./ch4.hess
stpr_wrt_fd_dipole: overwrite of existing file./ch4.fd_ddipole
HESSIAN: the two electron contributions are done in 4.0s
NWChem CPHF Module
------------------
scftype = RHF
nclosed = 5
nopen = 0
variables = 145
num. vecs = 15
tolerance = 1.0D-04
max. iter = 100
Iterative solution of linear equations
No. of variables 145
No. of equations 15
Maximum subspace 150
Convergence 1.0D-04
Start time 11.1
iter nsub residual time
---- ------ -------- ---------
1 15 7.11D-02 12.7
neglecting 13 2.41416009034497D-018
neglecting 14 8.57972789429099D-019
neglecting 15 4.60787517149862D-020
iter nsub residual time
---- ------ -------- ---------
2 30 1.27D-02 14.5
neglecting 25 5.10432772954998D-018
neglecting 26 4.74362312887559D-018
neglecting 27 3.30811541556389D-018
neglecting 28 2.42139121609433D-018
neglecting 29 4.42501740118864D-019
neglecting 30 5.81742849711294D-020
iter nsub residual time
---- ------ -------- ---------
3 45 1.90D-03 16.2
neglecting 37 1.20353170448955D-017
neglecting 38 9.26886021395293D-018
neglecting 39 5.89807761428838D-018
neglecting 40 4.80412429984170D-018
neglecting 41 3.60714465567145D-018
neglecting 42 2.88902110060929D-018
neglecting 43 1.90595320447870D-018
neglecting 44 1.39081844695650D-018
neglecting 45 6.36869472708090D-019
iter nsub residual time
---- ------ -------- ---------
4 60 2.47D-04 17.8
neglecting 49 1.22257254903903D-017
neglecting 50 9.21766925095287D-018
neglecting 51 8.37181937145685D-018
neglecting 52 7.75940962006051D-018
neglecting 53 7.10759628894038D-018
neglecting 54 6.13373824827821D-018
neglecting 55 4.73360568413079D-018
neglecting 56 4.41641828713828D-018
neglecting 57 2.77029342941083D-018
neglecting 58 1.73652448800727D-018
neglecting 59 1.37444466541786D-018
neglecting 60 4.09602629490527D-019
iter nsub residual time
---- ------ -------- ---------
5 75 1.46D-05 19.5
HESSIAN: the CPHF contributions are done
stpr_wrt_fd_from_sq: overwrite of existing file:./ch4.hess
stpr_wrt_fd_dipole: overwrite of existing file./ch4.fd_ddipole
HESSIAN: the Hessian is done
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 0.0000000D+00 0.0000000D+00 0.0000000D+00 1.2000000D+01
H 2 1.1900821D+00 1.1900821D+00 1.1900821D+00 1.0078250D+00
H 3 -1.1900821D+00 -1.1900821D+00 1.1900821D+00 1.0078250D+00
H 4 -1.1900821D+00 1.1900821D+00 -1.1900821D+00 1.0078250D+00
H 5 1.1900821D+00 -1.1900821D+00 -1.1900821D+00 1.0078250D+00
--------------------------------------------------------------------------
----------------------------------------------------
MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu)
----------------------------------------------------
1 2 3 4 5 6 7 8 9 10
----- ----- ----- ----- -----
1 5.05473D+01
2 8.83181D-14 5.05473D+01
3 -1.02722D-13 6.99812D-14 5.05473D+01
4 -4.36050D+01-2.83568D+01-2.83568D+01 1.57646D+02
5 -2.83568D+01-4.36050D+01-2.83568D+01 1.07606D+02 1.57646D+02
6 -2.83568D+01-2.83568D+01-4.36050D+01 1.07606D+02 1.07606D+02 1.57646D+02
7 -4.36050D+01-2.83568D+01 2.83568D+01-1.10982D+01-9.75736D+00 1.26345D+01 1.57646D+02
8 -2.83568D+01-4.36050D+01 2.83568D+01-9.75736D+00-1.10982D+01 1.26345D+01 1.07606D+02 1.57646D+02
9 2.83568D+01 2.83568D+01-4.36050D+01-1.26345D+01-1.26345D+01 1.50145D+01-1.07606D+02-1.07606D+02 1.57646D+02
10 -4.36050D+01 2.83568D+01-2.83568D+01-1.10982D+01 1.26345D+01-9.75736D+00 1.50145D+01-1.26345D+01 1.26345D+01 1.57646D+02
11 2.83568D+01-4.36050D+01 2.83568D+01-1.26345D+01 1.50145D+01-1.26345D+01 1.26345D+01-1.10982D+01 9.75736D+00-1.07606D+02
12 -2.83568D+01 2.83568D+01-4.36050D+01-9.75736D+00 1.26345D+01-1.10982D+01-1.26345D+01 9.75736D+00-1.10982D+01 1.07606D+02
13 -4.36050D+01 2.83568D+01 2.83568D+01 1.50145D+01-1.26345D+01-1.26345D+01-1.10982D+01 1.26345D+01 9.75736D+00-1.10982D+01
14 2.83568D+01-4.36050D+01-2.83568D+01 1.26345D+01-1.10982D+01-9.75736D+00-1.26345D+01 1.50145D+01 1.26345D+01 9.75736D+00
15 2.83568D+01-2.83568D+01-4.36050D+01 1.26345D+01-9.75736D+00-1.10982D+01 9.75736D+00-1.26345D+01-1.10982D+01-1.26345D+01
11 12 13 14 15
----- ----- ----- ----- -----
11 1.57646D+02
12 -1.07606D+02 1.57646D+02
13 9.75736D+00 1.26345D+01 1.57646D+02
14 -1.10982D+01-1.26345D+01-1.07606D+02 1.57646D+02
15 1.26345D+01 1.50145D+01-1.07606D+02 1.07606D+02 1.57646D+02
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Freqencies expressed in cm-1)
1 2 3 4 5 6
Frequency -3.40 -3.40 -3.40 -0.09 0.08 0.15
1 0.00000 0.00021 0.00000 -0.17658 0.00008 0.17662
2 -0.00021 0.00000 -0.00001 0.15795 -0.11169 0.15797
3 0.00021 0.00000 0.00001 0.07904 0.22339 0.07892
4 -0.01561 0.34823 0.35594 -0.17638 0.00008 0.17642
5 -0.33660 0.00414 -0.36727 0.15786 -0.11130 0.15787
6 0.35221 -0.35217 0.01133 0.07892 0.22300 0.07922
7 0.01527 0.35649 -0.34769 -0.17638 0.00008 0.17642
8 -0.36749 -0.00411 0.33636 0.15786 -0.11130 0.15787
9 -0.35180 0.35217 -0.01131 0.07915 0.22378 0.07862
10 -0.01527 -0.35607 0.34769 -0.17679 0.00008 0.17683
11 0.33619 -0.00414 0.36725 0.15805 -0.11209 0.15806
12 0.35188 0.35214 0.01957 0.07934 0.22300 0.07881
13 0.01561 -0.34782 -0.35594 -0.17679 0.00008 0.17683
14 0.36707 0.00411 -0.33638 0.15805 -0.11209 0.15806
15 -0.35146 -0.35214 -0.01956 0.07874 0.22378 0.07903
7 8 9 10 11 12
Frequency 1433.27 1433.27 1433.27 1647.87 1647.87 3164.83
1 -0.08108 -0.00001 0.08108 0.00000 0.00000 0.00000
2 -0.07252 0.05127 -0.07252 0.00000 0.00000 0.00000
3 -0.03624 -0.10256 -0.03626 0.00000 0.00000 0.00000
4 0.03739 -0.09614 -0.44529 -0.18572 -0.36178 0.28755
5 -0.00410 -0.34493 0.29989 -0.22045 0.34172 0.28755
6 -0.18011 0.40139 0.12398 0.40617 0.02005 0.28755
7 0.17331 0.28846 -0.30932 0.18572 0.36178 -0.28755
8 0.13182 0.03967 0.43586 0.22045 -0.34172 -0.28755
9 0.39589 0.20918 0.09188 0.40617 0.02005 0.28755
10 0.30936 -0.28839 -0.17335 0.18572 0.36178 -0.28755
11 0.43586 0.03972 0.13182 -0.22045 0.34172 0.28755
12 0.09185 0.20914 0.39592 -0.40617 -0.02005 -0.28755
13 0.44528 0.09621 -0.03738 -0.18572 -0.36178 0.28755
14 0.29994 -0.34489 -0.00415 0.22045 -0.34172 -0.28755
15 0.12392 0.40143 -0.18006 -0.40617 -0.02005 -0.28755
13 14 15
Frequency 3285.63 3285.63 3285.63
1 -0.06248 0.00000 -0.06250
2 -0.05590 -0.03952 0.05588
3 -0.02795 0.07904 0.02794
4 0.45065 -0.12475 -0.07855
5 0.45183 -0.13186 -0.05726
6 0.45686 -0.11053 -0.06229
7 0.27420 0.37424 0.09784
8 0.27538 0.36713 0.11913
9 -0.29046 -0.36003 -0.10405
10 0.09775 -0.37424 0.27423
11 -0.11904 0.36713 -0.27542
12 0.10396 -0.36002 0.29050
13 -0.07870 0.12475 0.45062
14 0.05740 -0.13186 -0.45181
15 0.06243 -0.11053 -0.45684
----------------------------------------------------------------------------
Normal Eigenvalue || Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -3.402 || 0.000 0.000 0.000
2 -3.402 || 0.000 0.000 0.000
3 -3.402 || 0.000 0.000 0.000
4 -0.089 || 0.000 0.000 0.000
5 0.085 || 0.000 0.000 0.000
6 0.150 || 0.000 0.000 0.000
7 1433.275 || 0.342 0.306 0.153
8 1433.275 || 0.000 -0.216 0.433
9 1433.275 || -0.342 0.306 0.153
10 1647.869 || 0.000 0.000 0.000
11 1647.869 || 0.000 0.000 0.000
12 3164.831 || 0.000 0.000 0.000
13 3285.633 || -0.638 -0.571 -0.285
14 3285.633 || 0.000 -0.403 0.807
15 3285.633 || 0.638 -0.571 -0.285
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -3.402 || 0.000000 0.000 0.000 0.000
2 -3.402 || 0.000000 0.000 0.000 0.000
3 -3.402 || 0.000000 0.000 0.000 0.000
4 -0.089 || 0.000000 0.000 0.000 0.000
5 0.085 || 0.000000 0.000 0.000 0.000
6 0.150 || 0.000000 0.000 0.000 0.000
7 1433.275 || 0.010152 0.234 9.897 11.172
8 1433.275 || 0.010152 0.234 9.897 11.172
9 1433.275 || 0.010152 0.234 9.897 11.172
10 1647.869 || 0.000000 0.000 0.000 0.000
11 1647.869 || 0.000000 0.000 0.000 0.000
12 3164.831 || 0.000000 0.000 0.000 0.000
13 3285.633 || 0.035284 0.814 34.397 38.828
14 3285.633 || 0.035284 0.814 34.397 38.828
15 3285.633 || 0.035284 0.814 34.397 38.828
----------------------------------------------------------------------------
Vibrational analysis via the FX method
--- with translations and rotations projected out ---
--- via the Eckart algorithm ---
Projected Nuclear Hessian trans-rot subspace norm:6.1638D-33
(should be close to zero!)
From the projected analysis
The Zero-Point Energy (Kcal/mol) = 29.48272895
center of mass
--------------
x = 0.00000000 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
11.419023789904 0.000000000000 0.000000000000
0.000000000000 11.419023789904 0.000000000000
0.000000000000 0.000000000000 11.419023789904
Rotational Constants
--------------------
A= 5.271920 cm-1 ( 7.584947 K)
B= 5.271920 cm-1 ( 7.584947 K)
C= 5.271920 cm-1 ( 7.584947 K)
Temperature = 298.15K
Zero-Point correction to Energy = 29.460 kcal/mol ( 0.046947 au)
Thermal correction to Energy = 31.252 kcal/mol ( 0.049803 au)
Thermal correction to Enthalpy = 31.844 kcal/mol ( 0.050747 au)
Total Entropy = 44.425 cal/mol-K
- Translational = 34.246 cal/mol-K (mol. weight = 16.0313)
- Rotational = 10.120 cal/mol-K (symmetry # = 12)
- Vibrational = 0.059 cal/mol-K
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Projected Freqencies 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 -0.00016 -0.00050 0.24958 -0.00104 0.00595 -0.00712
2 0.24853 -0.00602 -0.00005 -0.02159 0.00960 0.00422
3 0.00634 0.24829 0.00000 -0.00495 -0.00877 -0.02429
4 0.03641 0.02103 0.26398 0.35300 -0.23934 0.23893
5 0.22920 -0.04327 -0.00196 -0.38850 -0.24163 -0.21612
6 -0.01091 0.26401 -0.01250 0.00792 0.48775 -0.04999
7 -0.02584 0.01200 0.26138 -0.34776 -0.22167 0.26690
8 0.29145 -0.03425 0.00065 0.31226 -0.25930 -0.24409
9 0.02358 0.23256 0.01249 -0.01782 -0.50529 0.00141
10 0.02551 -0.01301 0.23778 0.34568 0.23357 -0.28113
11 0.26785 0.03123 0.00186 0.34533 0.26083 0.22457
12 -0.00001 0.29805 0.01371 0.01525 0.01484 0.47007
13 -0.03673 -0.02203 0.23518 -0.35508 0.25124 -0.25316
14 0.20561 0.02221 -0.00074 -0.35543 0.27850 0.25253
15 0.01269 0.19853 -0.01371 -0.02515 -0.03239 -0.51865
7 8 9 10 11 12
P.Frequency 1433.27 1433.27 1433.28 1647.87 1647.87 3164.83
1 -0.08108 0.00000 0.08108 0.00000 0.00000 0.00000
2 -0.07252 0.05128 -0.07252 0.00000 0.00000 0.00000
3 -0.03626 -0.10255 -0.03626 0.00000 0.00000 0.00000
4 0.03738 -0.09615 -0.44529 -0.18572 -0.36178 0.28755
5 -0.00415 -0.34493 0.29989 -0.22045 0.34172 0.28755
6 -0.18006 0.40141 0.12398 0.40617 0.02005 0.28755
7 0.17335 0.28844 -0.30932 0.18572 0.36178 -0.28755
8 0.13182 0.03966 0.43586 0.22045 -0.34172 -0.28755
9 0.39592 0.20912 0.09188 0.40617 0.02005 0.28755
10 0.30932 -0.28844 -0.17335 0.18572 0.36178 -0.28755
11 0.43586 0.03966 0.13182 -0.22045 0.34172 0.28755
12 0.09188 0.20912 0.39592 -0.40617 -0.02005 -0.28755
13 0.44529 0.09615 -0.03738 -0.18572 -0.36178 0.28755
14 0.29989 -0.34493 -0.00415 0.22045 -0.34172 -0.28755
15 0.12398 0.40141 -0.18006 -0.40617 -0.02005 -0.28755
13 14 15
P.Frequency 3285.63 3285.63 3285.63
1 -0.06249 0.00000 -0.06249
2 -0.05589 -0.03952 0.05589
3 -0.02794 0.07904 0.02794
4 0.45063 -0.12475 -0.07863
5 0.45182 -0.13186 -0.05733
6 0.45684 -0.11054 -0.06236
7 0.27422 0.37424 0.09779
8 0.27540 0.36713 0.11909
9 -0.29048 -0.36002 -0.10401
10 0.09779 -0.37424 0.27421
11 -0.11908 0.36714 -0.27540
12 0.10400 -0.36003 0.29048
13 -0.07862 0.12475 0.45063
14 0.05733 -0.13186 -0.45182
15 0.06236 -0.11053 -0.45685
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 0.000 || 0.000 0.000 0.000
2 0.000 || 0.000 0.000 0.000
3 0.000 || 0.000 0.000 0.000
4 0.000 || 0.000 0.000 0.000
5 0.000 || 0.000 0.000 0.000
6 0.000 || 0.000 0.000 0.000
7 1433.275 || 0.342 0.306 0.153
8 1433.275 || 0.000 -0.216 0.433
9 1433.275 || -0.342 0.306 0.153
10 1647.869 || 0.000 0.000 0.000
11 1647.869 || 0.000 0.000 0.000
12 3164.831 || 0.000 0.000 0.000
13 3285.633 || -0.638 -0.571 -0.285
14 3285.633 || 0.000 -0.403 0.807
15 3285.633 || 0.638 -0.571 -0.285
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 0.000 || 0.000000 0.000 0.000 0.000
2 0.000 || 0.000000 0.000 0.000 0.000
3 0.000 || 0.000000 0.000 0.000 0.000
4 0.000 || 0.000000 0.000 0.000 0.000
5 0.000 || 0.000000 0.000 0.000 0.000
6 0.000 || 0.000000 0.000 0.000 0.000
7 1433.275 || 0.010152 0.234 9.897 11.172
8 1433.275 || 0.010152 0.234 9.897 11.172
9 1433.275 || 0.010152 0.234 9.897 11.172
10 1647.869 || 0.000000 0.000 0.000 0.000
11 1647.869 || 0.000000 0.000 0.000 0.000
12 3164.831 || 0.000000 0.000 0.000 0.000
13 3285.633 || 0.035284 0.814 34.397 38.828
14 3285.633 || 0.035284 0.814 34.397 38.828
15 3285.633 || 0.035284 0.814 34.397 38.828
----------------------------------------------------------------------------
vib:animation F
Task times cpu: 14.0s wall: 15.4s
NWChem Input Module
-------------------
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) = 20
initial hessian option (inhess) = 0
line search option (linopt) = 1
hessian update option (modupd) = 1
saddle point option (modsad) = 0
initial eigen-mode to follow (moddir) = 0
initial variable to follow (vardir) = 0
follow first negative mode (firstneg) = T
apply conjugacy (opcg) = F
source of zmatrix = autoz
-------------------
Energy Minimization
-------------------
Names of Z-matrix variables
1 2 3 4 5
6 7 8 9 10
Variables with the same non-blank name are constrained to be equal
Using old Hessian from previous optimization
--------
Step 0
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 c 6.0000 0.00000000 0.00000000 0.00000000
2 h 1.0000 1.19008212 1.19008212 1.19008212
3 h 1.0000 -1.19008212 -1.19008212 1.19008212
4 h 1.0000 -1.19008212 1.19008212 -1.19008212
5 h 1.0000 1.19008212 -1.19008212 -1.19008212
Atomic Mass
-----------
c 12.000000
h 1.007825
Effective nuclear repulsion energy (a.u.) 13.4257346468
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
Symmetry information
--------------------
Group name Td
Group number 42
Group order 24
No. of unique centers 2
Symmetry unique atoms
1 2
NWChem DFT Module
-----------------
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 10
Alpha electrons : 5
Beta electrons : 5
Charge : 0
Spin multiplicity: 1
Use of symmetry is: on ; symmetry adaption is: on
Maximum number of iterations: 30
AO basis - number of functions: 34
number of shells: 18
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 1.00D-07
XC Information
--------------
Becke 1988 Exchange Functional 1.000
Lee-Yang-Parr Correlation Functional 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 6.0 434
h 0.35 45 7.0 434
Grid pruning is: on
Number of quadrature shells: 94
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 30 iters 30 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
Spatial weight screening/radius(au): 1.66D+01
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -39.66326211
Non-variational initial energy
------------------------------
Total energy = -40.243919
1-e energy = -78.258369
2-e energy = 24.588715
HOMO = -0.517531
LUMO = 0.111175
Symmetry analysis of molecular orbitals - initial
-------------------------------------------------
Numbering of irreducible representations:
1 a1 2 a2 3 e 4 t1 5 t2
Orbital symmetries:
1 a1 2 a1 3 t2 4 t2 5 t2
6 a1 7 t2 8 t2 9 t2 10 t2
11 t2 12 t2 13 t2 14 t2 15 t2
Time prior to 1st pass: 16.5
Grid_pts file = ./ch4.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 9 Max. recs in file = 246570
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 6.44 6441098
Stack Space remaining (MW): 6.55 6553288
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -40.4645311746 -5.39D+01 8.93D-03 1.01D-01 16.8
d= 0,ls=0.0,diis 2 -40.4732081452 -8.68D-03 3.80D-03 1.57D-02 16.9
d= 0,ls=0.0,diis 3 -40.4734468947 -2.39D-04 1.95D-03 1.34D-02 17.1
d= 0,ls=0.0,diis 4 -40.4752214407 -1.77D-03 9.11D-05 1.13D-05 17.2
d= 0,ls=0.0,diis 5 -40.4752234830 -2.04D-06 3.06D-06 2.42D-08 17.4
d= 0,ls=0.0,diis 6 -40.4752234864 -3.46D-09 2.78D-08 3.49D-12 17.5
Total DFT energy = -40.475223486432
One electron energy = -79.792807071714
Coulomb energy = 32.754792823122
Exchange-Corr. energy = -6.862943884667
Nuclear repulsion energy = 13.425734646828
Numeric. integr. density = 10.000006319703
Total iterative time = 1.0s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 2 Occ=2.000000D+00 E=-6.164071D-01 Symmetry=a1
MO Center= 3.0D-17, -4.4D-17, 4.0D-17, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.382275 1 C s 3 0.206133 1 C s
15 0.184937 2 H s 20 0.184937 3 H s
30 0.184937 5 H s 25 0.184937 4 H s
Vector 3 Occ=2.000000D+00 E=-3.376323D-01 Symmetry=t2
MO Center= 1.0D-02, -1.1D-01, -5.5D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.433810 1 C px 30 0.280265 5 H s
20 -0.239536 3 H s 25 -0.196670 4 H s
7 0.166216 1 C px 15 0.155941 2 H s
Vector 4 Occ=2.000000D+00 E=-3.376323D-01 Symmetry=t2
MO Center= 2.9D-01, 9.4D-02, 7.7D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.352452 2 H s 6 0.337408 1 C pz
5 0.273430 1 C py 30 -0.261761 5 H s
16 0.167607 2 H s
Vector 5 Occ=2.000000D+00 E=-3.376323D-01 Symmetry=t2
MO Center= -3.0D-01, 1.7D-02, -2.2D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 -0.346898 1 C py 25 -0.323273 4 H s
20 0.302722 3 H s 6 0.275657 1 C pz
26 -0.153731 4 H s
Vector 6 Occ=0.000000D+00 E= 5.462241D-02 Symmetry=a1
MO Center= 1.4D-14, 1.0D-14, -6.7D-15, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 -2.131572 1 C s 16 0.789194 2 H s
31 0.789194 5 H s 26 0.789194 4 H s
21 0.789194 3 H s 2 -0.181755 1 C s
Vector 7 Occ=0.000000D+00 E= 1.221585D-01 Symmetry=t2
MO Center= -1.8D-01, -3.8D-02, 3.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.515526 3 H s 16 -1.233654 2 H s
8 1.198214 1 C py 26 -1.030808 4 H s
31 0.748936 5 H s 5 0.389371 1 C py
7 0.256483 1 C px
Vector 8 Occ=0.000000D+00 E= 1.221585D-01 Symmetry=t2
MO Center= 3.9D-03, -1.8D-02, -3.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.400216 5 H s 26 -1.371710 4 H s
7 -1.206581 1 C px 21 -0.908565 3 H s
16 0.880059 2 H s 4 -0.392090 1 C px
8 0.260152 1 C py
Vector 9 Occ=0.000000D+00 E= 1.221585D-01 Symmetry=t2
MO Center= 1.7D-01, 5.6D-02, 6.5D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.336128 2 H s 31 -1.249052 5 H s
9 -1.225264 1 C pz 26 -1.066531 4 H s
21 0.979455 3 H s 6 -0.398161 1 C pz
Vector 10 Occ=0.000000D+00 E= 3.821050D-01 Symmetry=t2
MO Center= 1.0D-01, -2.3D-02, 2.3D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.782548 1 C py 9 -0.768205 1 C pz
25 -0.745995 4 H s 20 0.592012 3 H s
5 -0.206836 1 C py 6 0.203045 1 C pz
7 -0.178466 1 C px 26 0.167889 4 H s
Vector 11 Occ=0.000000D+00 E= 3.821050D-01 Symmetry=t2
MO Center= 1.3D-03, 3.9D-02, -6.7D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 -1.089295 1 C px 20 -0.578803 3 H s
30 0.547004 5 H s 15 0.392852 2 H s
25 -0.361053 4 H s 4 0.287913 1 C px
9 0.215518 1 C pz
Vector 12 Occ=0.000000D+00 E= 3.821050D-01 Symmetry=t2
MO Center= -1.0D-01, -1.6D-02, -1.7D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.787802 1 C py 9 0.773164 1 C pz
15 -0.727903 2 H s 30 0.618915 5 H s
5 -0.208225 1 C py 6 -0.204356 1 C pz
16 0.163817 2 H s
Vector 13 Occ=0.000000D+00 E= 6.094220D-01 Symmetry=t2
MO Center= -2.5D-01, 3.1D-03, -8.1D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.711981 1 C py 26 -1.519587 4 H s
21 1.492675 3 H s 5 -0.809774 1 C py
31 0.683597 5 H s 9 -0.657638 1 C pz
16 -0.656685 2 H s 25 0.311236 4 H s
6 0.311066 1 C pz 20 -0.305725 3 H s
Vector 14 Occ=0.000000D+00 E= 6.094220D-01 Symmetry=t2
MO Center= 1.4D-01, 3.5D-01, 1.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -1.905714 2 H s 9 1.278203 1 C pz
26 1.262461 4 H s 7 1.214066 1 C px
6 -0.604595 1 C pz 4 -0.574258 1 C px
8 0.506020 1 C py 15 0.390322 2 H s
31 0.362392 5 H s 21 0.280861 3 H s
Vector 15 Occ=0.000000D+00 E= 6.094220D-01 Symmetry=t2
MO Center= 1.1D-01, -3.5D-01, -1.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 -1.864991 5 H s 7 1.374559 1 C px
21 1.330361 3 H s 9 -1.139090 1 C pz
4 -0.650172 1 C px 6 0.538794 1 C pz
8 -0.420571 1 C py 26 0.416979 4 H s
30 0.381981 5 H s 20 -0.272480 3 H s
center of mass
--------------
x = 0.00000000 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
11.419023789904 0.000000000000 0.000000000000
0.000000000000 11.419023789904 0.000000000000
0.000000000000 0.000000000000 11.419023789904
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -5.000000 -5.000000 10.000000
1 1 0 0 0.000000 0.000000 0.000000 0.000000
1 0 1 0 0.000000 0.000000 0.000000 0.000000
1 0 0 1 0.000000 0.000000 0.000000 0.000000
2 2 0 0 -6.202464 -5.933823 -5.933823 5.665182
2 1 1 0 0.000000 0.000000 0.000000 0.000000
2 1 0 1 0.000000 0.000000 0.000000 0.000000
2 0 2 0 -6.202464 -5.933823 -5.933823 5.665182
2 0 1 1 0.000000 0.000000 0.000000 0.000000
2 0 0 2 -6.202464 -5.933823 -5.933823 5.665182
NWChem DFT Gradient Module
--------------------------
charge = 0.00
wavefunction = closed shell
Using symmetry
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 c 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2 h 1.190082 1.190082 1.190082 -0.006137 -0.006137 -0.006137
3 h -1.190082 -1.190082 1.190082 0.006137 0.006137 -0.006137
4 h -1.190082 1.190082 -1.190082 0.006137 -0.006137 0.006137
5 h 1.190082 -1.190082 -1.190082 -0.006137 0.006137 0.006137
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 0.16 |
----------------------------------------
| WALL | 0.00 | 0.17 |
----------------------------------------
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -40.47522349 0.0D+00 0.01063 0.00672 0.00000 0.00000 22.0
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 1.09078 -0.01063
2 Stretch 1 3 1.09078 -0.01063
3 Stretch 1 4 1.09078 -0.01063
4 Stretch 1 5 1.09078 -0.01063
5 Bend 2 1 3 109.47122 0.00000
6 Bend 2 1 4 109.47122 0.00000
7 Bend 2 1 5 109.47122 0.00000
8 Bend 3 1 4 109.47122 0.00000
9 Bend 3 1 5 109.47122 0.00000
10 Bend 4 1 5 109.47122 0.00000
NWChem DFT Module
-----------------
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 10
Alpha electrons : 5
Beta electrons : 5
Charge : 0
Spin multiplicity: 1
Use of symmetry is: on ; symmetry adaption is: on
Maximum number of iterations: 30
AO basis - number of functions: 34
number of shells: 18
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 1.00D-07
XC Information
--------------
Becke 1988 Exchange Functional 1.000
Lee-Yang-Parr Correlation Functional 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 6.0 434
h 0.35 45 7.0 434
Grid pruning is: on
Number of quadrature shells: 94
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 30 iters 30 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
Spatial weight screening/radius(au): 1.67D+01
Loading old vectors from job with title :
Symmetry analysis of molecular orbitals - initial
-------------------------------------------------
Numbering of irreducible representations:
1 a1 2 a2 3 e 4 t1 5 t2
Orbital symmetries:
1 a1 2 a1 3 t2 4 t2 5 t2
6 a1 7 t2 8 t2 9 t2 10 t2
11 t2 12 t2 13 t2 14 t2 15 t2
Time prior to 1st pass: 17.9
Grid_pts file = ./ch4.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 9 Max. recs in file = 246564
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 6.44 6441098
Stack Space remaining (MW): 6.55 6553288
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -40.4757530093 -5.37D+01 9.03D-04 6.83D-04 18.2
d= 0,ls=0.0,diis 2 -40.4758122816 -5.93D-05 4.94D-04 3.12D-04 18.3
d= 0,ls=0.0,diis 3 -40.4758405185 -2.82D-05 1.75D-04 1.25D-04 18.5
d= 0,ls=0.0,diis 4 -40.4758569202 -1.64D-05 7.00D-06 4.83D-08 18.6
d= 0,ls=0.0,diis 5 -40.4758569300 -9.83D-09 7.99D-08 1.56D-11 18.8
Total DFT energy = -40.475856930048
One electron energy = -79.459811115438
Coulomb energy = 32.579901375596
Exchange-Corr. energy = -6.842903440578
Nuclear repulsion energy = 13.246956250373
Numeric. integr. density = 10.000005645745
Total iterative time = 0.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 2 Occ=2.000000D+00 E=-6.122649D-01 Symmetry=a1
MO Center= 1.4D-16, -1.5D-17, 9.1D-17, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.385326 1 C s 3 0.217828 1 C s
30 0.181912 5 H s 20 0.181912 3 H s
25 0.181912 4 H s 15 0.181912 2 H s
Vector 3 Occ=2.000000D+00 E=-3.355698D-01 Symmetry=t2
MO Center= -2.5D-01, 1.8D-01, -1.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.373045 4 H s 6 -0.330227 1 C pz
5 0.237333 1 C py 20 -0.199198 3 H s
26 0.179230 4 H s 4 -0.172425 1 C px
Vector 4 Occ=2.000000D+00 E=-3.355698D-01 Symmetry=t2
MO Center= 2.5D-01, -1.9D-01, -1.7D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.381219 5 H s 6 -0.293311 1 C pz
5 -0.262617 1 C py 4 0.200271 1 C px
31 0.183157 5 H s 15 -0.179295 2 H s
Vector 5 Occ=2.000000D+00 E=-3.355698D-01 Symmetry=t2
MO Center= 4.3D-03, 5.7D-03, 3.0D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 -0.353933 1 C px 15 -0.314194 2 H s
20 0.309060 3 H s 5 -0.264221 1 C py
16 -0.150955 2 H s
Vector 6 Occ=0.000000D+00 E= 5.191780D-02 Symmetry=a1
MO Center= -2.3D-17, 1.3D-16, -8.8D-17, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 -2.094343 1 C s 26 0.779048 4 H s
21 0.779048 3 H s 31 0.779048 5 H s
16 0.779048 2 H s 2 -0.186798 1 C s
Vector 7 Occ=0.000000D+00 E= 1.186493D-01 Symmetry=t2
MO Center= -1.8D-01, -5.0D-01, 4.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.780702 3 H s 31 -1.062118 5 H s
7 1.053982 1 C px 16 -0.903736 2 H s
9 -0.470181 1 C pz 8 0.385265 1 C py
4 0.351833 1 C px 26 0.185152 4 H s
6 -0.156952 1 C pz
Vector 8 Occ=0.000000D+00 E= 1.186493D-01 Symmetry=t2
MO Center= 6.8D-01, -4.7D-02, -7.0D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.635260 5 H s 16 -1.506635 2 H s
8 1.010828 1 C py 9 0.673682 1 C pz
26 -0.378729 4 H s 5 0.337427 1 C py
21 0.250105 3 H s 6 0.224884 1 C pz
Vector 9 Occ=0.000000D+00 E= 1.186493D-01 Symmetry=t2
MO Center= -5.0D-01, 5.5D-01, -3.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.919582 4 H s 9 0.897474 1 C pz
16 -0.880807 2 H s 21 -0.793133 3 H s
7 0.603940 1 C px 8 -0.556933 1 C py
6 0.299588 1 C pz 31 -0.245642 5 H s
4 0.201603 1 C px 5 -0.185911 1 C py
Vector 10 Occ=0.000000D+00 E= 3.828223D-01 Symmetry=t2
MO Center= 6.3D-02, -4.9D-02, 3.1D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 -0.833079 1 C pz 25 -0.800512 4 H s
8 0.526894 1 C py 20 0.429198 3 H s
7 -0.410647 1 C px 15 0.324086 2 H s
26 0.232049 4 H s 6 0.226709 1 C pz
Vector 11 Occ=0.000000D+00 E= 3.828223D-01 Symmetry=t2
MO Center= -2.7D-02, 7.1D-02, 3.7D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 -0.824159 1 C px 30 0.786220 5 H s
9 0.603296 1 C pz 20 -0.504509 3 H s
8 0.311552 1 C py 25 -0.240709 4 H s
31 -0.227906 5 H s 4 0.224282 1 C px
6 -0.164178 1 C pz
Vector 12 Occ=0.000000D+00 E= 3.828223D-01 Symmetry=t2
MO Center= -3.6D-02, -2.2D-02, -6.8D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.874978 1 C py 15 -0.769745 2 H s
7 0.540740 1 C px 20 0.510371 3 H s
9 0.286849 1 C pz 30 0.280799 5 H s
5 -0.238112 1 C py 16 0.223130 2 H s
Vector 13 Occ=0.000000D+00 E= 6.025198D-01 Symmetry=t2
MO Center= 5.8D-02, 9.1D-02, 3.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.736411 2 H s 7 -1.526474 1 C px
21 -1.402456 3 H s 8 -0.970282 1 C py
4 0.731483 1 C px 26 -0.516594 4 H s
5 0.464957 1 C py 15 -0.362170 2 H s
20 0.292516 3 H s 9 -0.265639 1 C pz
Vector 14 Occ=0.000000D+00 E= 6.025198D-01 Symmetry=t2
MO Center= -1.4D-01, 8.1D-02, -3.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 -1.787569 4 H s 8 1.536020 1 C py
31 1.283145 5 H s 7 -0.906526 1 C px
5 -0.736057 1 C py 21 0.647905 3 H s
4 0.434405 1 C px 9 -0.401235 1 C pz
25 0.372841 4 H s 30 -0.267631 5 H s
Vector 15 Occ=0.000000D+00 E= 6.025198D-01 Symmetry=t2
MO Center= 8.0D-02, -1.7D-01, -2.0D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 -1.763684 1 C pz 31 -1.510581 5 H s
21 1.254995 3 H s 16 0.962270 2 H s
6 0.845154 1 C pz 26 -0.706684 4 H s
7 0.436144 1 C px 30 0.315068 5 H s
20 -0.261759 3 H s 10 -0.253036 1 C d -2
center of mass
--------------
x = 0.00000000 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
11.729321551973 0.000000000000 0.000000000000
0.000000000000 11.729321551973 0.000000000000
0.000000000000 0.000000000000 11.729321551973
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -5.000000 -5.000000 10.000000
1 1 0 0 0.000000 0.000000 0.000000 0.000000
1 0 1 0 0.000000 0.000000 0.000000 0.000000
1 0 0 1 0.000000 0.000000 0.000000 0.000000
2 2 0 0 -6.232854 -6.025990 -6.025990 5.819126
2 1 1 0 0.000000 0.000000 0.000000 0.000000
2 1 0 1 0.000000 0.000000 0.000000 0.000000
2 0 2 0 -6.232854 -6.025990 -6.025990 5.819126
2 0 1 1 0.000000 0.000000 0.000000 0.000000
2 0 0 2 -6.232854 -6.025990 -6.025990 5.819126
Line search:
step= 1.00 grad=-1.2D-03 hess= 5.5D-04 energy= -40.475857 mode=accept
new step= 1.00 predicted energy= -40.475857
--------
Step 1
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 c 6.0000 0.00000000 0.00000000 0.00000000
2 h 1.0000 1.20614325 1.20614325 1.20614325
3 h 1.0000 -1.20614325 -1.20614325 1.20614325
4 h 1.0000 -1.20614325 1.20614325 -1.20614325
5 h 1.0000 1.20614325 -1.20614325 -1.20614325
Atomic Mass
-----------
c 12.000000
h 1.007825
Effective nuclear repulsion energy (a.u.) 13.2469562504
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
Symmetry information
--------------------
Group name Td
Group number 42
Group order 24
No. of unique centers 2
Symmetry unique atoms
1 2
NWChem DFT Module
-----------------
The DFT is already converged
Total DFT energy = -40.475856930048
NWChem DFT Gradient Module
--------------------------
charge = 0.00
wavefunction = closed shell
Using symmetry
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 c 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2 h 1.206143 1.206143 1.206143 -0.000515 -0.000515 -0.000515
3 h -1.206143 -1.206143 1.206143 0.000515 0.000515 -0.000515
4 h -1.206143 1.206143 -1.206143 0.000515 -0.000515 0.000515
5 h 1.206143 -1.206143 -1.206143 -0.000515 0.000515 0.000515
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 0.15 |
----------------------------------------
| WALL | 0.00 | 0.16 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -40.47585693 -6.3D-04 0.00089 0.00056 0.01437 0.01606 23.7
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 1.10550 -0.00089
2 Stretch 1 3 1.10550 -0.00089
3 Stretch 1 4 1.10550 -0.00089
4 Stretch 1 5 1.10550 -0.00089
5 Bend 2 1 3 109.47122 0.00000
6 Bend 2 1 4 109.47122 0.00000
7 Bend 2 1 5 109.47122 0.00000
8 Bend 3 1 4 109.47122 0.00000
9 Bend 3 1 5 109.47122 0.00000
10 Bend 4 1 5 109.47122 0.00000
NWChem DFT Module
-----------------
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 10
Alpha electrons : 5
Beta electrons : 5
Charge : 0
Spin multiplicity: 1
Use of symmetry is: on ; symmetry adaption is: on
Maximum number of iterations: 30
AO basis - number of functions: 34
number of shells: 18
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 1.00D-07
XC Information
--------------
Becke 1988 Exchange Functional 1.000
Lee-Yang-Parr Correlation Functional 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 6.0 434
h 0.35 45 7.0 434
Grid pruning is: on
Number of quadrature shells: 94
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 30 iters 30 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
Spatial weight screening/radius(au): 1.67D+01
Loading old vectors from job with title :
Symmetry analysis of molecular orbitals - initial
-------------------------------------------------
Numbering of irreducible representations:
1 a1 2 a2 3 e 4 t1 5 t2
Orbital symmetries:
1 a1 2 a1 3 t2 4 t2 5 t2
6 a1 7 t2 8 t2 9 t2 10 t2
11 t2 12 t2 13 t2 14 t2 15 t2
Time prior to 1st pass: 19.2
Grid_pts file = ./ch4.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 9 Max. recs in file = 246564
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 6.44 6441098
Stack Space remaining (MW): 6.55 6553288
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -40.4758608381 -5.37D+01 8.17D-05 5.54D-06 19.5
d= 0,ls=0.0,diis 2 -40.4758613071 -4.69D-07 4.49D-05 2.64D-06 19.6
d= 0,ls=0.0,diis 3 -40.4758615530 -2.46D-07 1.56D-05 9.97D-07 19.7
d= 0,ls=0.0,diis 4 -40.4758616839 -1.31D-07 6.17D-07 3.73D-10 19.9
Total DFT energy = -40.475861683851
One electron energy = -79.429665066572
Coulomb energy = 32.564098676673
Exchange-Corr. energy = -6.841097349501
Nuclear repulsion energy = 13.230802055549
Numeric. integr. density = 10.000005577934
Total iterative time = 0.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 2 Occ=2.000000D+00 E=-6.118894D-01 Symmetry=a1
MO Center= 1.7D-18, 5.6D-18, -2.3D-17, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 -0.385596 1 C s 3 -0.218878 1 C s
15 -0.181640 2 H s 20 -0.181640 3 H s
25 -0.181640 4 H s 30 -0.181640 5 H s
Vector 3 Occ=2.000000D+00 E=-3.353824D-01 Symmetry=t2
MO Center= -1.1D-01, 1.2D-01, -2.8D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 -0.363525 4 H s 4 0.319259 1 C px
5 -0.279464 1 C py 30 0.240285 5 H s
26 -0.174824 4 H s
Vector 4 Occ=2.000000D+00 E=-3.353824D-01 Symmetry=t2
MO Center= 2.7D-03, -2.1D-01, -1.0D-03, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.412947 1 C pz 30 -0.288057 5 H s
20 0.286029 3 H s 9 0.161202 1 C pz
4 -0.156303 1 C px
Vector 5 Occ=2.000000D+00 E=-3.353824D-01 Symmetry=t2
MO Center= 1.1D-01, 8.2D-02, 2.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 -0.353597 2 H s 5 -0.341842 1 C py
4 -0.261922 1 C px 20 0.255295 3 H s
16 -0.170050 2 H s
Vector 6 Occ=0.000000D+00 E= 5.166297D-02 Symmetry=a1
MO Center= 7.7D-17, -7.7D-17, 8.9D-17, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 2.090907 1 C s 16 -0.778105 2 H s
21 -0.778105 3 H s 31 -0.778105 5 H s
26 -0.778105 4 H s 2 0.187265 1 C s
Vector 7 Occ=0.000000D+00 E= 1.183238D-01 Symmetry=t2
MO Center= -2.6D-01, 1.7D-01, -6.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.776210 4 H s 31 -1.295519 5 H s
8 -0.983255 1 C py 7 0.665594 1 C px
21 -0.536239 3 H s 5 -0.329041 1 C py
9 0.258026 1 C pz 4 0.222737 1 C px
Vector 8 Occ=0.000000D+00 E= 1.183238D-01 Symmetry=t2
MO Center= -4.5D-04, -6.7D-04, 6.9D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 -1.572289 3 H s 16 1.571062 2 H s
7 -1.006284 1 C px 8 -0.681010 1 C py
4 -0.336748 1 C px 31 0.303599 5 H s
26 -0.302371 4 H s 5 -0.227896 1 C py
Vector 9 Occ=0.000000D+00 E= 1.183238D-01 Symmetry=t2
MO Center= 2.6D-01, -1.7D-01, -3.1D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 -1.439585 5 H s 9 -1.187352 1 C pz
16 1.171165 2 H s 21 1.040818 3 H s
26 -0.772397 4 H s 6 -0.397341 1 C pz
8 -0.214051 1 C py
Vector 10 Occ=0.000000D+00 E= 3.828915D-01 Symmetry=t2
MO Center= 5.9D-02, -5.3D-02, 4.4D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 -0.829976 4 H s 9 -0.714271 1 C pz
8 0.586010 1 C py 7 -0.527583 1 C px
20 0.350858 3 H s 15 0.297798 2 H s
26 0.245357 4 H s 6 0.194897 1 C pz
30 0.181319 5 H s 5 -0.159899 1 C py
Vector 11 Occ=0.000000D+00 E= 3.828915D-01 Symmetry=t2
MO Center= 6.3D-03, 7.3D-02, -9.5D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.882431 1 C px 20 0.702835 3 H s
30 -0.633857 5 H s 9 -0.589475 1 C pz
4 -0.240781 1 C px 21 -0.207772 3 H s
31 0.187381 5 H s 15 -0.167511 2 H s
6 0.160845 1 C pz
Vector 12 Occ=0.000000D+00 E= 3.828915D-01 Symmetry=t2
MO Center= -6.5D-02, -2.0D-02, -3.4D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 -0.884736 1 C py 15 0.763804 2 H s
9 -0.523708 1 C pz 30 -0.515256 5 H s
20 -0.288205 3 H s 7 -0.273690 1 C px
5 0.241410 1 C py 16 -0.225796 2 H s
31 0.152320 5 H s
Vector 13 Occ=0.000000D+00 E= 6.018994D-01 Symmetry=t2
MO Center= 9.3D-02, -5.9D-02, -3.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 -1.736067 5 H s 8 -1.527260 1 C py
26 1.395910 4 H s 7 0.966551 1 C px
5 0.732717 1 C py 16 0.522175 2 H s
4 -0.463712 1 C px 30 0.362687 5 H s
25 -0.291624 4 H s 9 -0.270847 1 C pz
Vector 14 Occ=0.000000D+00 E= 6.018994D-01 Symmetry=t2
MO Center= 1.4D-01, 2.5D-01, 2.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.895691 2 H s 7 -1.455187 1 C px
21 -0.914472 3 H s 26 -0.913096 4 H s
8 -0.782383 1 C py 9 -0.781288 1 C pz
4 0.698140 1 C px 15 -0.396035 2 H s
5 0.375356 1 C py 6 0.374830 1 C pz
Vector 15 Occ=0.000000D+00 E= 6.018994D-01 Symmetry=t2
MO Center= -2.3D-01, -2.0D-01, 7.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.755513 3 H s 9 -1.629826 1 C pz
26 -1.081161 4 H s 31 -0.965737 5 H s
6 0.781925 1 C pz 8 0.628853 1 C py
7 0.536948 1 C px 20 -0.366750 3 H s
5 -0.301698 1 C py 16 0.291385 2 H s
center of mass
--------------
x = 0.00000000 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
11.757980950923 0.000000000000 0.000000000000
0.000000000000 11.757980950923 0.000000000000
0.000000000000 0.000000000000 11.757980950923
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -5.000000 -5.000000 10.000000
1 1 0 0 0.000000 0.000000 0.000000 0.000000
1 0 1 0 0.000000 0.000000 0.000000 0.000000
1 0 0 1 0.000000 0.000000 0.000000 0.000000
2 2 0 0 -6.235607 -6.034476 -6.034476 5.833345
2 1 1 0 0.000000 0.000000 0.000000 0.000000
2 1 0 1 0.000000 0.000000 0.000000 0.000000
2 0 2 0 -6.235607 -6.034476 -6.034476 5.833345
2 0 1 1 0.000000 0.000000 0.000000 0.000000
2 0 0 2 -6.235607 -6.034476 -6.034476 5.833345
Line search:
step= 1.00 grad=-9.1D-06 hess= 4.4D-06 energy= -40.475862 mode=accept
new step= 1.00 predicted energy= -40.475862
--------
Step 2
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 c 6.0000 0.00000000 0.00000000 0.00000000
2 h 1.0000 1.20761589 1.20761589 1.20761589
3 h 1.0000 -1.20761589 -1.20761589 1.20761589
4 h 1.0000 -1.20761589 1.20761589 -1.20761589
5 h 1.0000 1.20761589 -1.20761589 -1.20761589
Atomic Mass
-----------
c 12.000000
h 1.007825
Effective nuclear repulsion energy (a.u.) 13.2308020555
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
Symmetry information
--------------------
Group name Td
Group number 42
Group order 24
No. of unique centers 2
Symmetry unique atoms
1 2
NWChem DFT Module
-----------------
The DFT is already converged
Total DFT energy = -40.475861683851
NWChem DFT Gradient Module
--------------------------
charge = 0.00
wavefunction = closed shell
Using symmetry
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 c 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2 h 1.207616 1.207616 1.207616 -0.000023 -0.000023 -0.000023
3 h -1.207616 -1.207616 1.207616 0.000023 0.000023 -0.000023
4 h -1.207616 1.207616 -1.207616 0.000023 -0.000023 0.000023
5 h 1.207616 -1.207616 -1.207616 -0.000023 0.000023 0.000023
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 0.16 |
----------------------------------------
| WALL | 0.00 | 0.16 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 2 -40.47586168 -4.8D-06 0.00004 0.00003 0.00132 0.00147 25.4
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 1.10685 -0.00004
2 Stretch 1 3 1.10685 -0.00004
3 Stretch 1 4 1.10685 -0.00004
4 Stretch 1 5 1.10685 -0.00004
5 Bend 2 1 3 109.47122 0.00000
6 Bend 2 1 4 109.47122 0.00000
7 Bend 2 1 5 109.47122 0.00000
8 Bend 3 1 4 109.47122 0.00000
9 Bend 3 1 5 109.47122 0.00000
10 Bend 4 1 5 109.47122 0.00000
NWChem DFT Module
-----------------
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 10
Alpha electrons : 5
Beta electrons : 5
Charge : 0
Spin multiplicity: 1
Use of symmetry is: on ; symmetry adaption is: on
Maximum number of iterations: 30
AO basis - number of functions: 34
number of shells: 18
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 1.00D-07
XC Information
--------------
Becke 1988 Exchange Functional 1.000
Lee-Yang-Parr Correlation Functional 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 6.0 434
h 0.35 45 7.0 434
Grid pruning is: on
Number of quadrature shells: 94
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 30 iters 30 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
Spatial weight screening/radius(au): 1.67D+01
Loading old vectors from job with title :
Symmetry analysis of molecular orbitals - initial
-------------------------------------------------
Numbering of irreducible representations:
1 a1 2 a2 3 e 4 t1 5 t2
Orbital symmetries:
1 a1 2 a1 3 t2 4 t2 5 t2
6 a1 7 t2 8 t2 9 t2 10 t2
11 t2 12 t2 13 t2 14 t2 15 t2
Time prior to 1st pass: 20.3
Grid_pts file = ./ch4.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 9 Max. recs in file = 246564
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 6.44 6441098
Stack Space remaining (MW): 6.55 6553288
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -40.4758616918 -5.37D+01 3.85D-06 1.23D-08 20.5
d= 0,ls=0.0,diis 2 -40.4758616929 -1.05D-09 2.11D-06 5.81D-09 20.7
Total DFT energy = -40.475861692853
One electron energy = -79.428043211644
Coulomb energy = 32.563125330466
Exchange-Corr. energy = -6.840983631338
Nuclear repulsion energy = 13.230039819662
Numeric. integr. density = 10.000005574830
Total iterative time = 0.4s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 2 Occ=2.000000D+00 E=-6.118761D-01 Symmetry=a1
MO Center= -5.4D-18, 3.9D-18, -9.1D-18, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.385612 1 C s 3 0.218929 1 C s
15 0.181626 2 H s 20 0.181626 3 H s
25 0.181626 4 H s 30 0.181626 5 H s
Vector 3 Occ=2.000000D+00 E=-3.353770D-01 Symmetry=t2
MO Center= 1.0D-02, 1.2D-01, 4.9D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 -0.431141 1 C px 15 -0.280003 2 H s
25 0.243779 4 H s 20 0.191023 3 H s
7 -0.168315 1 C px 30 -0.154798 5 H s
Vector 4 Occ=2.000000D+00 E=-3.353770D-01 Symmetry=t2
MO Center= 2.3D-01, -4.2D-02, -8.9D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 -0.394875 1 C py 30 0.327773 5 H s
15 -0.256518 2 H s 6 -0.184497 1 C pz
31 0.157635 5 H s 8 -0.154157 1 C py
Vector 5 Occ=2.000000D+00 E=-3.353770D-01 Symmetry=t2
MO Center= -2.4D-01, -8.0D-02, 4.0D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 -0.391323 1 C pz 20 -0.327503 3 H s
25 0.263062 4 H s 5 0.194270 1 C py
21 -0.157505 3 H s 9 -0.152770 1 C pz
Vector 6 Occ=0.000000D+00 E= 5.164956D-02 Symmetry=a1
MO Center= 5.1D-16, 2.1D-16, 4.9D-16, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 2.090736 1 C s 16 -0.778058 2 H s
21 -0.778058 3 H s 26 -0.778058 4 H s
31 -0.778058 5 H s 2 0.187291 1 C s
Vector 7 Occ=0.000000D+00 E= 1.183066D-01 Symmetry=t2
MO Center= 6.0D-01, -2.1D-01, -3.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 -1.811372 5 H s 16 1.165582 2 H s
8 -0.997900 1 C py 26 0.693363 4 H s
9 -0.600159 1 C pz 7 0.346667 1 C px
5 -0.333986 1 C py 6 -0.200866 1 C pz
Vector 8 Occ=0.000000D+00 E= 1.183066D-01 Symmetry=t2
MO Center= -3.9D-01, -5.0D-01, 5.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 -1.938703 3 H s 7 -0.836730 1 C px
16 0.828933 2 H s 31 0.729774 5 H s
8 -0.648965 1 C py 9 0.595736 1 C pz
26 0.379995 4 H s 4 -0.280044 1 C px
5 -0.217201 1 C py 6 0.199386 1 C pz
Vector 9 Occ=0.000000D+00 E= 1.183066D-01 Symmetry=t2
MO Center= -2.1D-01, 7.1D-01, -2.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.793558 4 H s 16 -1.340257 2 H s
9 0.872400 1 C pz 7 0.809863 1 C px
6 0.291982 1 C pz 21 -0.284899 3 H s
4 0.271052 1 C px 8 -0.243337 1 C py
31 -0.168403 5 H s
Vector 10 Occ=0.000000D+00 E= 3.828932D-01 Symmetry=t2
MO Center= 3.3D-02, -6.1D-03, 2.8D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.021366 1 C py 25 -0.654057 4 H s
20 0.480522 3 H s 30 0.447201 5 H s
5 -0.278728 1 C py 15 -0.273666 2 H s
9 -0.227735 1 C pz 26 0.193525 4 H s
7 -0.191051 1 C px
Vector 11 Occ=0.000000D+00 E= 3.828932D-01 Symmetry=t2
MO Center= -2.4D-02, -6.9D-02, -3.4D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.841591 1 C px 15 -0.777856 2 H s
9 0.583602 1 C pz 25 0.516669 4 H s
8 0.287550 1 C py 20 0.247761 3 H s
16 0.230155 2 H s 4 -0.229668 1 C px
6 -0.159263 1 C pz 26 -0.152874 4 H s
Vector 12 Occ=0.000000D+00 E= 3.828932D-01 Symmetry=t2
MO Center= -9.1D-03, 7.5D-02, 6.6D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 -0.859708 1 C pz 30 -0.707114 5 H s
20 0.638665 3 H s 7 0.621913 1 C px
6 0.234612 1 C pz 31 0.209224 5 H s
21 -0.188971 3 H s 4 -0.169718 1 C px
Vector 13 Occ=0.000000D+00 E= 6.018666D-01 Symmetry=t2
MO Center= -2.0D-01, 1.2D-01, -3.7D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 -1.722803 1 C pz 26 -1.608747 4 H s
21 1.206793 3 H s 16 0.956778 2 H s
6 0.826575 1 C pz 31 -0.554824 5 H s
8 0.519149 1 C py 25 0.336116 4 H s
7 -0.320067 1 C px 20 -0.252136 3 H s
Vector 14 Occ=0.000000D+00 E= 6.018666D-01 Symmetry=t2
MO Center= -1.5D-02, -3.4D-02, 2.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 -1.672131 1 C px 21 -1.566180 3 H s
16 1.453076 2 H s 4 0.802263 1 C px
8 -0.732035 1 C py 31 0.646858 5 H s
26 -0.533754 4 H s 5 0.351219 1 C py
20 0.327223 3 H s 15 -0.303592 2 H s
Vector 15 Occ=0.000000D+00 E= 6.018666D-01 Symmetry=t2
MO Center= 2.2D-01, -9.0D-02, -2.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.795688 5 H s 8 1.592049 1 C py
26 -1.038167 4 H s 16 -0.961196 2 H s
5 -0.763841 1 C py 7 -0.664488 1 C px
9 0.603197 1 C pz 30 -0.375174 5 H s
4 0.318811 1 C px 6 -0.289405 1 C pz
center of mass
--------------
x = 0.00000000 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
11.759335839243 0.000000000000 0.000000000000
0.000000000000 11.759335839243 0.000000000000
0.000000000000 0.000000000000 11.759335839243
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -5.000000 -5.000000 10.000000
1 1 0 0 0.000000 0.000000 0.000000 0.000000
1 0 1 0 0.000000 0.000000 0.000000 0.000000
1 0 0 1 0.000000 0.000000 0.000000 0.000000
2 2 0 0 -6.235646 -6.034831 -6.034831 5.834017
2 1 1 0 0.000000 0.000000 0.000000 0.000000
2 1 0 1 0.000000 0.000000 0.000000 0.000000
2 0 2 0 -6.235646 -6.034831 -6.034831 5.834017
2 0 1 1 0.000000 0.000000 0.000000 0.000000
2 0 0 2 -6.235646 -6.034831 -6.034831 5.834017
Line search:
step= 1.00 grad=-1.9D-08 hess= 1.0D-08 energy= -40.475862 mode=accept
new step= 1.00 predicted energy= -40.475862
--------
Step 3
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 c 6.0000 0.00000000 0.00000000 0.00000000
2 h 1.0000 1.20768547 1.20768547 1.20768547
3 h 1.0000 -1.20768547 -1.20768547 1.20768547
4 h 1.0000 -1.20768547 1.20768547 -1.20768547
5 h 1.0000 1.20768547 -1.20768547 -1.20768547
Atomic Mass
-----------
c 12.000000
h 1.007825
Effective nuclear repulsion energy (a.u.) 13.2300398197
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
Symmetry information
--------------------
Group name Td
Group number 42
Group order 24
No. of unique centers 2
Symmetry unique atoms
1 2
NWChem DFT Module
-----------------
The DFT is already converged
Total DFT energy = -40.475861692853
NWChem DFT Gradient Module
--------------------------
charge = 0.00
wavefunction = closed shell
Using symmetry
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 c 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2 h 1.207685 1.207685 1.207685 -0.000001 -0.000001 -0.000001
3 h -1.207685 -1.207685 1.207685 0.000001 0.000001 -0.000001
4 h -1.207685 1.207685 -1.207685 0.000001 -0.000001 0.000001
5 h 1.207685 -1.207685 -1.207685 -0.000001 0.000001 0.000001
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 0.16 |
----------------------------------------
| WALL | 0.00 | 0.23 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 3 -40.47586169 -9.0D-09 0.00000 0.00000 0.00006 0.00007 26.7
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 1.10692 0.00000
2 Stretch 1 3 1.10692 0.00000
3 Stretch 1 4 1.10692 0.00000
4 Stretch 1 5 1.10692 0.00000
5 Bend 2 1 3 109.47122 0.00000
6 Bend 2 1 4 109.47122 0.00000
7 Bend 2 1 5 109.47122 0.00000
8 Bend 3 1 4 109.47122 0.00000
9 Bend 3 1 5 109.47122 0.00000
10 Bend 4 1 5 109.47122 0.00000
----------------------
Optimization converged
----------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 3 -40.47586169 -9.0D-09 0.00000 0.00000 0.00006 0.00007 26.7
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 1.10692 0.00000
2 Stretch 1 3 1.10692 0.00000
3 Stretch 1 4 1.10692 0.00000
4 Stretch 1 5 1.10692 0.00000
5 Bend 2 1 3 109.47122 0.00000
6 Bend 2 1 4 109.47122 0.00000
7 Bend 2 1 5 109.47122 0.00000
8 Bend 3 1 4 109.47122 0.00000
9 Bend 3 1 5 109.47122 0.00000
10 Bend 4 1 5 109.47122 0.00000
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 c 6.0000 0.00000000 0.00000000 0.00000000
2 h 1.0000 1.20768547 1.20768547 1.20768547
3 h 1.0000 -1.20768547 -1.20768547 1.20768547
4 h 1.0000 -1.20768547 1.20768547 -1.20768547
5 h 1.0000 1.20768547 -1.20768547 -1.20768547
Atomic Mass
-----------
c 12.000000
h 1.007825
Effective nuclear repulsion energy (a.u.) 13.2300398197
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
Symmetry information
--------------------
Group name Td
Group number 42
Group order 24
No. of unique centers 2
Symmetry unique atoms
1 2
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 1.10692 0.01613
2 Stretch 1 3 1.10692 0.01613
3 Stretch 1 4 1.10692 0.01613
4 Stretch 1 5 1.10692 0.01613
5 Bend 2 1 3 109.47122 0.00000
6 Bend 2 1 4 109.47122 0.00000
7 Bend 2 1 5 109.47122 0.00000
8 Bend 3 1 4 109.47122 0.00000
9 Bend 3 1 5 109.47122 0.00000
10 Bend 4 1 5 109.47122 0.00000
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | a.u.
------------------------------------------------------------------------------
2 h | 1 c | 2.09177 | 2.09177
3 h | 1 c | 2.09177 | 2.09177
4 h | 1 c | 2.09177 | 2.09177
5 h | 1 c | 2.09177 | 2.09177
------------------------------------------------------------------------------
number of included internuclear distances: 4
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 h | 1 c | 3 h | 109.47
2 h | 1 c | 4 h | 109.47
2 h | 1 c | 5 h | 109.47
3 h | 1 c | 4 h | 109.47
3 h | 1 c | 5 h | 109.47
4 h | 1 c | 5 h | 109.47
------------------------------------------------------------------------------
number of included internuclear angles: 6
==============================================================================
Task times cpu: 4.7s wall: 7.1s
NWChem Input Module
-------------------
NWChem Nuclear Hessian and Frequency Analysis
---------------------------------------------
NWChem Analytic Hessian
-----------------------
NWChem DFT Module
-----------------
0 grinfo reading failed 152
1 grinfo reading failed 152
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 10
Alpha electrons : 5
Beta electrons : 5
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: 30
AO basis - number of functions: 34
number of shells: 18
Convergence on energy requested: 1.00D-07
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 1.00D-08
XC Information
--------------
Becke 1988 Exchange Functional 1.000
Lee-Yang-Parr Correlation Functional 1.000
Grid Information
----------------
Grid used for XC integration: fine
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
c 0.70 70 6.0 590
h 0.35 60 7.0 590
Grid pruning is: on
Number of quadrature shells: 310
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 30 iters 30 iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-11
AO Gaussian exp screening on grid/accAOfunc: 16
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Spatial weight screening/radius(au): 1.72D+01
Loading old vectors from job with title :
Time prior to 1st pass: 21.1
Grid_pts file = ./ch4.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 34 Max. recs in file = 246564
WARNING: error on integrated density = 0.12D-06
greater than required accuracy of 0.10D-06
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 6.13 6133962
Stack Space remaining (MW): 6.55 6553288
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -40.4758612901 -5.37D+01 2.14D-06 2.28D-09 22.8
WARNING: error on integrated density = 0.12D-06
greater than required accuracy of 0.10D-06
d= 0,ls=0.0,diis 2 -40.4758612897 4.13D-10 1.20D-06 5.45D-09 24.1
Total DFT energy = -40.475861289673
One electron energy = -79.428054846125
Coulomb energy = 32.563141545109
Exchange-Corr. energy = -6.840987808319
Nuclear repulsion energy = 13.230039819662
Numeric. integr. density = 10.000001222877
Total iterative time = 3.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 2 Occ=2.000000D+00 E=-6.118718D-01
MO Center= 1.1D-11, 1.1D-11, 1.2D-11, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 -0.385609 1 C s 3 -0.218924 1 C s
15 -0.181627 2 H s 25 -0.181627 4 H s
30 -0.181627 5 H s 20 -0.181627 3 H s
Vector 3 Occ=2.000000D+00 E=-3.353737D-01
MO Center= -4.3D-03, 4.2D-03, -3.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.316983 4 H s 5 0.314468 1 C py
30 -0.312708 5 H s 4 -0.309911 1 C px
26 0.152449 4 H s 31 -0.150394 5 H s
Vector 4 Occ=2.000000D+00 E=-3.353737D-01
MO Center= -2.0D-01, -2.1D-01, 1.0D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.363413 3 H s 6 0.360762 1 C pz
30 -0.185710 5 H s 4 -0.183728 1 C px
25 -0.178122 4 H s 5 -0.176203 1 C py
21 0.174779 3 H s
Vector 5 Occ=2.000000D+00 E=-3.353737D-01
MO Center= 2.1D-01, 2.1D-01, 2.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.385634 2 H s 4 0.255249 1 C px
5 0.254981 1 C py 6 0.254530 1 C pz
16 0.185466 2 H s
Vector 6 Occ=0.000000D+00 E= 5.165071D-02
MO Center= 6.0D-10, 6.0D-10, 6.3D-10, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 2.090745 1 C s 16 -0.778060 2 H s
21 -0.778060 3 H s 31 -0.778060 5 H s
26 -0.778060 4 H s 2 0.187287 1 C s
Vector 7 Occ=0.000000D+00 E= 1.183086D-01
MO Center= 5.0D-01, 5.0D-01, 4.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -1.960104 2 H s 9 0.702792 1 C pz
8 0.702119 1 C py 7 0.699498 1 C px
31 0.657041 5 H s 26 0.652158 4 H s
21 0.650904 3 H s 6 0.235215 1 C pz
5 0.234989 1 C py 4 0.234112 1 C px
Vector 8 Occ=0.000000D+00 E= 1.183086D-01
MO Center= 2.3D-02, -2.4D-02, -7.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 -1.624688 5 H s 26 1.574891 4 H s
7 0.873793 1 C px 8 -0.843774 1 C py
4 0.292447 1 C px 5 -0.282400 1 C py
Vector 9 Occ=0.000000D+00 E= 1.183086D-01
MO Center= -5.2D-01, -4.7D-01, 2.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.848121 3 H s 9 -0.990734 1 C pz
26 -0.967693 4 H s 31 -0.877900 5 H s
8 0.520825 1 C py 7 0.472623 1 C px
6 -0.331585 1 C pz 5 0.174313 1 C py
4 0.158180 1 C px
Vector 10 Occ=0.000000D+00 E= 3.828958D-01
MO Center= -5.3D-02, -5.3D-02, -5.3D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 -0.836769 2 H s 7 0.615484 1 C px
8 0.615034 1 C py 9 0.611921 1 C pz
20 0.280944 3 H s 25 0.278117 4 H s
30 0.277708 5 H s 16 0.247593 2 H s
4 -0.167961 1 C px 5 -0.167839 1 C py
Vector 11 Occ=0.000000D+00 E= 3.828958D-01
MO Center= 4.7D-02, 5.8D-02, -2.6D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.868593 1 C pz 20 -0.786812 3 H s
7 -0.476436 1 C px 30 0.434915 5 H s
8 -0.387413 1 C py 25 0.354052 4 H s
6 -0.237033 1 C pz 21 0.232812 3 H s
Vector 12 Occ=0.000000D+00 E= 3.828958D-01
MO Center= 5.6D-03, -5.3D-03, 7.9D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 -0.776646 1 C py 7 0.725067 1 C px
25 0.705326 4 H s 30 -0.658722 5 H s
5 0.211942 1 C py 26 -0.208700 4 H s
4 -0.197866 1 C px 31 0.194911 5 H s
Vector 13 Occ=0.000000D+00 E= 6.018705D-01
MO Center= 2.3D-01, 2.4D-01, 2.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -1.982272 2 H s 7 1.114234 1 C px
8 1.099660 1 C py 9 0.943000 1 C pz
21 0.798017 3 H s 26 0.601278 4 H s
31 0.582976 5 H s 4 -0.534593 1 C px
5 -0.527601 1 C py 6 -0.452438 1 C pz
Vector 14 Occ=0.000000D+00 E= 6.018705D-01
MO Center= -2.5D-01, -2.2D-01, 9.9D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 -1.819553 3 H s 9 1.564448 1 C pz
26 1.036126 4 H s 31 0.928566 5 H s
6 -0.750599 1 C pz 8 -0.709477 1 C py
7 -0.623829 1 C px 20 0.380155 3 H s
5 0.340397 1 C py 4 0.299304 1 C px
Vector 15 Occ=0.000000D+00 E= 6.018705D-01
MO Center= 1.6D-02, -1.7D-02, -3.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.657898 5 H s 26 -1.586074 4 H s
7 -1.307417 1 C px 8 1.275699 1 C py
4 0.627280 1 C px 5 -0.612062 1 C py
30 -0.346381 5 H s 25 0.331375 4 H s
11 -0.186967 1 C d -1 13 -0.182431 1 C d 1
center of mass
--------------
x = 0.00000000 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
11.759335839243 0.000000000000 0.000000000000
0.000000000000 11.759335839243 0.000000000000
0.000000000000 0.000000000000 11.759335839243
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -5.000000 -5.000000 10.000000
1 1 0 0 0.000000 0.000000 0.000000 0.000000
1 0 1 0 0.000000 0.000000 0.000000 0.000000
1 0 0 1 0.000000 0.000000 0.000000 0.000000
2 2 0 0 -6.235739 -6.034878 -6.034878 5.834017
2 1 1 0 0.000000 0.000000 0.000000 0.000000
2 1 0 1 0.000000 0.000000 0.000000 0.000000
2 0 2 0 -6.235739 -6.034878 -6.034878 5.834017
2 0 1 1 0.000000 0.000000 0.000000 0.000000
2 0 0 2 -6.235739 -6.034878 -6.034878 5.834017
stpr_wrt_fd_from_sq: overwrite of existing file:./ch4.hess
stpr_wrt_fd_dipole: overwrite of existing file./ch4.fd_ddipole
HESSIAN: the one electron contributions are done in 0.4s
HESSIAN: 2-el 1st deriv. term done in 1.6s
HESSIAN: 2-el 2nd deriv. term done in 2.8s
stpr_wrt_fd_from_sq: overwrite of existing file:./ch4.hess
stpr_wrt_fd_dipole: overwrite of existing file./ch4.fd_ddipole
HESSIAN: the two electron contributions are done in 41.4s
NWChem CPHF Module
------------------
scftype = RHF
nclosed = 5
nopen = 0
variables = 145
num. vecs = 15
tolerance = 1.0D-04
max. iter = 100
WARNING: error on integrated density = 0.12D-06
greater than required accuracy of 0.10D-06
Iterative solution of linear equations
No. of variables 145
No. of equations 15
Maximum subspace 150
Convergence 1.0D-04
Start time 91.8
iter nsub residual time
---- ------ -------- ---------
1 15 6.65D-02 106.9
iter nsub residual time
---- ------ -------- ---------
2 30 2.88D-02 122.1
neglecting 28 5.18545884636380D-016
neglecting 29 5.12110920445862D-016
neglecting 30 5.09798114121516D-016
iter nsub residual time
---- ------ -------- ---------
3 45 7.48D-04 136.7
neglecting 40 2.21097976209076D-017
neglecting 41 1.70271453351674D-017
neglecting 42 1.07347289686055D-017
neglecting 43 4.98795960992995D-018
neglecting 44 9.09781941181227D-019
neglecting 45 4.20426119800063D-019
iter nsub residual time
---- ------ -------- ---------
4 60 1.19D-05 151.2
HESSIAN: the CPHF contributions are done
stpr_wrt_fd_from_sq: overwrite of existing file:./ch4.hess
stpr_wrt_fd_dipole: overwrite of existing file./ch4.fd_ddipole
HESSIAN: the Hessian is done
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 0.0000000D+00 0.0000000D+00 0.0000000D+00 1.2000000D+01
H 2 1.2076855D+00 1.2076855D+00 1.2076855D+00 1.0078250D+00
H 3 -1.2076855D+00 -1.2076855D+00 1.2076855D+00 1.0078250D+00
H 4 -1.2076855D+00 1.2076855D+00 -1.2076855D+00 1.0078250D+00
H 5 1.2076855D+00 -1.2076855D+00 -1.2076855D+00 1.0078250D+00
--------------------------------------------------------------------------
----------------------------------------------------
MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu)
----------------------------------------------------
1 2 3 4 5 6 7 8 9 10
----- ----- ----- ----- -----
1 4.26504D+01
2 4.84013D-08 4.26504D+01
3 -2.31527D-08 1.28783D-07 4.26504D+01
4 -3.67922D+01-2.51862D+01-2.51862D+01 1.35370D+02
5 -2.51862D+01-3.67922D+01-2.51862D+01 9.49592D+01 1.35370D+02
6 -2.51862D+01-2.51862D+01-3.67922D+01 9.49592D+01 9.49592D+01 1.35370D+02
7 -3.67922D+01-2.51862D+01 2.51862D+01-9.86337D+00-8.05069D+00 1.05260D+01 1.35370D+02
8 -2.51862D+01-3.67922D+01 2.51862D+01-8.05069D+00-9.86337D+00 1.05260D+01 9.49592D+01 1.35370D+02
9 2.51862D+01 2.51862D+01-3.67922D+01-1.05260D+01-1.05260D+01 1.13124D+01-9.49592D+01-9.49592D+01 1.35370D+02
10 -3.67922D+01 2.51862D+01-2.51862D+01-9.86336D+00 1.05260D+01-8.05069D+00 1.13124D+01-1.05260D+01 1.05260D+01 1.35370D+02
11 2.51862D+01-3.67922D+01 2.51862D+01-1.05260D+01 1.13124D+01-1.05260D+01 1.05260D+01-9.86336D+00 8.05069D+00-9.49592D+01
12 -2.51862D+01 2.51862D+01-3.67922D+01-8.05069D+00 1.05260D+01-9.86336D+00-1.05260D+01 8.05069D+00-9.86336D+00 9.49592D+01
13 -3.67922D+01 2.51862D+01 2.51862D+01 1.13124D+01-1.05260D+01-1.05260D+01-9.86337D+00 1.05260D+01 8.05069D+00-9.86337D+00
14 2.51862D+01-3.67922D+01-2.51862D+01 1.05260D+01-9.86337D+00-8.05069D+00-1.05260D+01 1.13124D+01 1.05260D+01 8.05069D+00
15 2.51862D+01-2.51862D+01-3.67922D+01 1.05260D+01-8.05069D+00-9.86337D+00 8.05069D+00-1.05260D+01-9.86337D+00-1.05260D+01
11 12 13 14 15
----- ----- ----- ----- -----
11 1.35370D+02
12 -9.49592D+01 1.35370D+02
13 8.05069D+00 1.05260D+01 1.35370D+02
14 -9.86337D+00-1.05260D+01-9.49592D+01 1.35370D+02
15 1.05260D+01 1.13124D+01-9.49592D+01 9.49592D+01 1.35370D+02
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Freqencies expressed in cm-1)
1 2 3 4 5 6
Frequency -10.11 -10.11 -10.11 3.03 3.06 3.09
1 -0.00019 0.00001 -0.00018 -0.17671 -0.00290 0.17647
2 -0.00013 -0.00018 0.00013 0.15805 -0.11376 0.15639
3 0.00013 0.00018 -0.00013 0.07857 0.22232 0.08232
4 -0.10443 -0.23276 -0.42797 -0.17645 -0.00289 0.17621
5 -0.33540 0.00598 0.36839 0.15793 -0.11327 0.15628
6 0.43963 0.22679 0.05940 0.07843 0.22182 0.08269
7 -0.41573 0.27070 -0.04621 -0.17645 -0.00289 0.17622
8 -0.02410 -0.49748 -0.01337 0.15793 -0.11326 0.15628
9 -0.43937 -0.22643 -0.05967 0.07871 0.22283 0.08195
10 0.41534 -0.27067 0.04586 -0.17697 -0.00290 0.17673
11 0.33513 -0.00635 -0.36813 0.15816 -0.11426 0.15650
12 -0.08014 0.26470 -0.41443 0.07895 0.22183 0.08217
13 0.10404 0.23279 0.42762 -0.17697 -0.00290 0.17674
14 0.02383 0.49711 0.01363 0.15817 -0.11426 0.15650
15 0.08040 -0.26434 0.41417 0.07819 0.22282 0.08247
7 8 9 10 11 12
Frequency 1274.58 1274.58 1274.58 1493.86 1493.86 2954.44
1 -0.08132 0.00027 0.08159 0.00000 0.00000 0.00000
2 -0.07305 0.05106 -0.07297 0.00000 0.00000 0.00000
3 -0.03634 -0.10325 -0.03588 0.00000 0.00000 0.00000
4 0.03950 -0.09743 -0.44442 0.21161 -0.34727 0.28755
5 -0.00043 -0.34270 0.30186 0.19494 0.35689 0.28755
6 -0.17767 0.40240 0.12275 -0.40655 -0.00962 0.28755
7 0.17408 0.28495 -0.31154 -0.21161 0.34727 -0.28755
8 0.13415 0.03969 0.43473 -0.19494 -0.35689 -0.28755
9 0.39400 0.21229 0.09085 -0.40655 -0.00962 0.28755
10 0.31003 -0.28655 -0.17416 -0.21161 0.34727 -0.28755
11 0.43530 0.03869 0.13258 0.19494 0.35689 0.28755
12 0.09285 0.21329 0.39300 0.40655 0.00962 -0.28755
13 0.44460 0.09584 -0.04129 0.21161 -0.34727 0.28755
14 0.30073 -0.34369 -0.00029 -0.19494 -0.35689 -0.28755
15 0.12348 0.40141 -0.17940 0.40655 0.00962 -0.28755
13 14 15
Frequency 3068.17 3068.17 3068.17
1 -0.03367 0.06754 -0.04462
2 -0.08082 -0.02533 0.02265
3 0.00456 0.04983 0.07199
4 0.34399 -0.27939 -0.16969
5 0.33363 -0.29978 -0.15491
6 0.35238 -0.28327 -0.14408
7 0.37315 0.03919 0.29052
8 0.36279 0.01879 0.30530
9 -0.37954 -0.01341 -0.28451
10 -0.17268 -0.44129 -0.02487
11 0.14754 0.45057 0.02005
12 -0.16428 -0.44518 0.00074
13 -0.14352 -0.12272 0.43534
14 0.11838 0.13199 -0.44016
15 0.13713 0.14850 -0.42933
----------------------------------------------------------------------------
Normal Eigenvalue || Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -10.109 || 0.000 0.000 0.000
2 -10.109 || 0.000 0.000 0.000
3 -10.108 || 0.000 0.000 0.000
4 3.030 || 0.000 0.000 0.000
5 3.061 || 0.000 0.000 0.000
6 3.091 || 0.000 0.000 0.000
7 1274.583 || 0.346 0.311 0.155
8 1274.583 || -0.001 -0.217 0.439
9 1274.583 || -0.347 0.311 0.153
10 1493.856 || 0.000 0.000 0.000
11 1493.856 || 0.000 0.000 0.000
12 2954.441 || 0.000 0.000 0.000
13 3068.174 || -0.285 -0.684 0.039
14 3068.174 || 0.572 -0.214 0.422
15 3068.174 || 0.378 -0.192 -0.610
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -10.109 || 0.000000 0.000 0.000 0.000
2 -10.109 || 0.000000 0.000 0.000 0.000
3 -10.108 || 0.000000 0.000 0.000 0.000
4 3.030 || 0.000000 0.000 0.000 0.000
5 3.061 || 0.000000 0.000 0.000 0.000
6 3.091 || 0.000000 0.000 0.000 0.000
7 1274.583 || 0.010419 0.240 10.157 15.181
8 1274.583 || 0.010419 0.240 10.157 15.181
9 1274.583 || 0.010419 0.240 10.157 15.181
10 1493.856 || 0.000000 0.000 0.000 0.000
11 1493.856 || 0.000000 0.000 0.000 0.000
12 2954.441 || 0.000000 0.000 0.000 0.000
13 3068.174 || 0.023896 0.551 23.295 34.819
14 3068.174 || 0.023896 0.551 23.295 34.819
15 3068.174 || 0.023896 0.551 23.295 34.819
----------------------------------------------------------------------------
Vibrational analysis via the FX method
--- with translations and rotations projected out ---
--- via the Eckart algorithm ---
Projected Nuclear Hessian trans-rot subspace norm:2.8773D-33
(should be close to zero!)
From the projected analysis
The Zero-Point Energy (Kcal/mol) = 27.12775196
center of mass
--------------
x = 0.00000000 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
11.759335839243 0.000000000000 0.000000000000
0.000000000000 11.759335839243 0.000000000000
0.000000000000 0.000000000000 11.759335839243
Rotational Constants
--------------------
A= 5.119352 cm-1 ( 7.365441 K)
B= 5.119352 cm-1 ( 7.365441 K)
C= 5.119352 cm-1 ( 7.365441 K)
Temperature = 298.15K
Zero-Point correction to Energy = 27.107 kcal/mol ( 0.043197 au)
Thermal correction to Energy = 28.913 kcal/mol ( 0.046076 au)
Thermal correction to Enthalpy = 29.505 kcal/mol ( 0.047020 au)
Total Entropy = 44.568 cal/mol-K
- Translational = 34.246 cal/mol-K (mol. weight = 16.0313)
- Rotational = 10.207 cal/mol-K (symmetry # = 12)
- Vibrational = 0.115 cal/mol-K
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Projected Freqencies 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 0.00534 -0.00026 -0.00050 0.00667 -0.00012 0.24961
2 0.00889 -0.02132 -0.00644 -0.00516 0.24855 0.00003
3 -0.00806 -0.00663 0.24837 0.02317 0.00664 0.00004
4 -0.24158 0.37161 0.02064 -0.20983 0.03667 0.26111
5 -0.24063 -0.40727 -0.04178 0.18232 0.22734 -0.00012
6 0.48837 0.00744 0.26257 0.05219 -0.00893 -0.01131
7 -0.21848 -0.32412 0.01259 -0.29678 -0.02587 0.26218
8 -0.26373 0.28847 -0.03372 0.26927 0.28987 -0.00119
9 -0.50449 -0.02071 0.23417 -0.00584 0.02221 0.01140
10 0.22915 0.32361 -0.01358 0.31012 0.02563 0.23704
11 0.25840 0.36462 0.02889 -0.19265 0.26976 0.00018
12 0.01764 0.05544 0.29679 -0.46776 0.00210 0.01277
13 0.25225 -0.37212 -0.02163 0.22317 -0.03690 0.23811
14 0.28150 -0.33112 0.02084 -0.27960 0.20723 0.00125
15 -0.03376 -0.06871 0.19995 0.51411 0.01118 -0.01268
7 8 9 10 11 12
P.Frequency 1274.59 1274.59 1274.59 1493.86 1493.86 2954.44
1 -0.08136 -0.00099 0.08153 0.00000 0.00000 0.00000
2 -0.07359 0.05051 -0.07282 0.00000 0.00000 0.00000
3 -0.03513 -0.10352 -0.03631 0.00000 0.00000 0.00000
4 0.04088 -0.09521 -0.44478 0.21162 -0.34726 0.28755
5 0.00333 -0.34388 0.30049 0.19493 0.35690 0.28755
6 -0.18236 0.39984 0.12423 -0.40655 -0.00963 0.28755
7 0.17098 0.28817 -0.31030 -0.21162 0.34726 -0.28755
8 0.13343 0.03950 0.43497 -0.19493 -0.35690 -0.28755
9 0.39149 0.21644 0.09194 -0.40655 -0.00963 0.28755
10 0.31340 -0.28228 -0.17510 -0.21162 0.34726 -0.28755
11 0.43475 0.04316 0.13301 0.19493 0.35690 0.28755
12 0.09017 0.21277 0.39390 0.40655 0.00963 -0.28755
13 0.44350 0.10110 -0.04063 0.21162 -0.34726 0.28755
14 0.30465 -0.34021 -0.00146 -0.19493 -0.35690 -0.28755
15 0.11897 0.40351 -0.17773 0.40655 0.00963 -0.28755
13 14 15
P.Frequency 3068.18 3068.18 3068.18
1 -0.06153 0.00582 0.06219
2 -0.05690 -0.04123 -0.05244
3 -0.02576 0.07716 -0.03271
4 0.44736 -0.13218 0.08705
5 0.44837 -0.14251 0.06188
6 0.45521 -0.11652 0.06621
7 0.28269 0.36106 -0.12207
8 0.28371 0.35073 -0.14724
9 -0.30186 -0.34283 0.12854
10 0.08361 -0.39573 -0.24816
11 -0.10962 0.38796 0.25030
12 0.09147 -0.38007 -0.26900
13 -0.08105 0.09751 -0.45727
14 0.05505 -0.10528 0.45942
15 0.06188 -0.07928 0.46375
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 0.000 || 0.000 0.000 0.000
2 0.000 || 0.000 0.000 0.000
3 0.000 || 0.000 0.000 0.000
4 0.000 || 0.000 0.000 0.000
5 0.000 || 0.000 0.000 0.000
6 0.000 || 0.000 0.000 0.000
7 1274.592 || 0.346 0.313 0.150
8 1274.592 || 0.004 -0.215 0.441
9 1274.592 || -0.347 0.310 0.155
10 1493.856 || 0.000 0.000 0.000
11 1493.856 || 0.000 0.000 0.000
12 2954.441 || 0.000 0.000 0.000
13 3068.175 || -0.521 -0.482 -0.218
14 3068.175 || 0.049 -0.349 0.653
15 3068.176 || 0.527 -0.444 -0.277
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 0.000 || 0.000000 0.000 0.000 0.000
2 0.000 || 0.000000 0.000 0.000 0.000
3 0.000 || 0.000000 0.000 0.000 0.000
4 0.000 || 0.000000 0.000 0.000 0.000
5 0.000 || 0.000000 0.000 0.000 0.000
6 0.000 || 0.000000 0.000 0.000 0.000
7 1274.592 || 0.010419 0.240 10.157 15.181
8 1274.592 || 0.010419 0.240 10.157 15.181
9 1274.592 || 0.010419 0.240 10.157 15.181
10 1493.856 || 0.000000 0.000 0.000 0.000
11 1493.856 || 0.000000 0.000 0.000 0.000
12 2954.441 || 0.000000 0.000 0.000 0.000
13 3068.175 || 0.023896 0.551 23.295 34.819
14 3068.175 || 0.023896 0.551 23.295 34.819
15 3068.176 || 0.023896 0.551 23.295 34.819
----------------------------------------------------------------------------
vib:animation F
Task times cpu: 103.3s wall: 124.6s
NWChem Input Module
-------------------
Summary of allocated global arrays
-----------------------------------
No active global arrays
GA Statistics for process 0
------------------------------
create destroy get put acc scatter gather read&inc
calls: 3305 3305 1.82e+05 3.06e+04 1.77e+05 692 0 0
number of processes/call 1.19e+00 1.50e+00 1.15e+00 1.39e+00 0.00e+00
bytes total: 1.35e+08 1.80e+07 1.33e+08 2.67e+06 0.00e+00 0.00e+00
bytes remote: 6.52e+07 3.13e+06 6.93e+07 -7.16e+05 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 633360 bytes
ACKNOWLEDGEMENT
---------------
Please use the following acknowledgement where appropriate
for results obtained with NWChem:
High Performance Computational Chemistry Group, "NWChem, A
Computational Chemistry Package for Parallel Computers,
Version 4.5" (2003), Pacific Northwest National Laboratory,
Richland, Washington 99352-0999, USA.
CITATION
--------
Please use the following citation when publishing results
obtained with NWChem:
E. Apra, E. J. Bylaska, W. de Jong, M. T. Hackler, S. Hirata,
L. Pollack, D. Smith, T. P. Straatsma, T. L. Windus, R. J. Harrison,
J. Nieplocha, V. Tipparaju, M. Kumar,
E. Brown, G. Cisneros, M. Dupuis, G. I. Fann, H. Fruchtl,
J. Garza, K. Hirao, R. Kendall, J. A. Nichols, K. Tsemekhman,
M. Valiev, K. Wolinski,
J. Anchell, D. Bernholdt, P. Borowski, T. Clark, D. Clerc,
H. Dachsel, M. Deegan, K. Dyall, D. Elwood, E. Glendening,
M. Gutowski, A. Hess, J. Jaffe, B. Johnson, J. Ju, R. Kobayashi,
R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima,
S. Niu, M. Rosing, G. Sandrone, M. Stave, H. Taylor, G. Thomas,
J. van Lenthe, A. Wong, and Z. Zhang,
"NWChem, A Computational Chemistry Package for Parallel Computers,
Version 4.5" (2003),
Pacific Northwest National Laboratory,
Richland, Washington 99352-0999, USA.
Total times cpu: 124.3s wall: 151.3s
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 52
current total bytes 0 0
maximum total bytes 3357044 95017692
maximum total K-bytes 3358 95018
maximum total M-bytes 4 96
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