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hessian restart

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Edoardo Apra 2017-09-13 21:24:31 +00:00
parent e7f6fc9b82
commit 8a4f0cfca3
4 changed files with 1312 additions and 7369 deletions
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31
QA/tests/dft_hess_rest/dft_hess_rest.nw
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echo
start rest
geometry units au
O 0.00000000 0.00000000 0.22170860
H 0.00000000 1.43758081 -0.88575430
H 0.00000000 -1.43758081 -0.88575430
end
basis
* library 6-31g
end
task dft optimize
restart rest
task dft freq
dft
noscf
end
hessian
cphf_restart
end
task dft freq
geometry
he 0 0 0
he 0 0 1.9
end
task dft optimize

7635
QA/tests/dft_hess_rest/dft_hess_rest.out
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QA/tests/dft_hess_start/dft_hess_start.nw Normal file
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echo
start rest
geometry units au
O 0.00000000 0.00000000 0.20754950
H -1.51015507 0.00000000 -0.87899878
H 1.51015507 0.00000000 -0.87899878
end
basis
* library 6-31g
end
dft;convergence energy 1d-11;grid xfine;end
task dft freq

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QA/tests/dft_hess_start/dft_hess_start.out Normal file
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argument 1 = /home/edo/park/nwchem-6.8/QA/tests/dft_hess_start/dft_hess_start.nw
============================== echo of input deck ==============================
echo
start rest
permanent_dir /tmp
geometry units au
O 0.00000000 0.00000000 0.20754950
H -1.51015507 0.00000000 -0.87899878
H 1.51015507 0.00000000 -0.87899878
end
basis
* library 6-31g
end
dft;convergence energy 1d-11;grid xfine;end
task dft freq
================================================================================
Northwest Computational Chemistry Package (NWChem) 6.8
------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2017
Pacific Northwest National Laboratory
Battelle Memorial Institute
NWChem is an open-source computational chemistry package
distributed under the terms of the
Educational Community License (ECL) 2.0
A copy of the license is included with this distribution
in the LICENSE.TXT file
ACKNOWLEDGMENT
--------------
This software and its documentation were developed at the
EMSL at Pacific Northwest National Laboratory, a multiprogram
national laboratory, operated for the U.S. Department of Energy
by Battelle under Contract Number DE-AC05-76RL01830. Support
for this work was provided by the Department of Energy Office
of Biological and Environmental Research, Office of Basic
Energy Sciences, and the Office of Advanced Scientific Computing.
Job information
---------------
hostname = lagrange
program = /home/edo/park/nwchem-6.8/bin/LINUX64/nwchem
date = Wed Sep 13 14:10:53 2017
compiled = Wed_Sep_13_11:12:04_2017
source = /home/edo/park/nwchem-6.8
nwchem branch = 6.8
nwchem revision = 29434
ga revision = N/A
input = /home/edo/park/nwchem-6.8/QA/tests/dft_hess_start/dft_hess_start.nw
prefix = rest.
data base = /tmp/rest.db
status = startup
nproc = 3
time left = -1s
Memory information
------------------
heap = 13107200 doubles = 100.0 Mbytes
stack = 13107197 doubles = 100.0 Mbytes
global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack)
total = 52428797 doubles = 400.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = /tmp
0 scratch = .
NWChem Input Module
-------------------
C2V symmetry detected
------
auto-z
------
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
Geometry "geometry" -> ""
-------------------------
Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 0.00000000 0.00000000 0.21730966
2 H 1.0000 -1.51015507 0.00000000 -0.86923862
3 H 1.0000 1.51015507 0.00000000 -0.86923862
Atomic Mass
-----------
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 8.9313091726
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
Symmetry information
--------------------
Group name C2v
Group number 16
Group order 4
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 0.98449
2 Stretch 1 3 0.98449
3 Bend 2 1 3 108.53038
XYZ format geometry
-------------------
3
geometry
O 0.00000000 0.00000000 0.11499533
H -0.79913971 0.00000000 -0.45998130
H 0.79913971 0.00000000 -0.45998130
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | a.u.
------------------------------------------------------------------------------
2 H | 1 O | 1.86042 | 1.86042
3 H | 1 O | 1.86042 | 1.86042
------------------------------------------------------------------------------
number of included internuclear distances: 2
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 H | 1 O | 3 H | 108.53
------------------------------------------------------------------------------
number of included internuclear angles: 1
==============================================================================
Summary of "ao basis" -> "" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
* 6-31g on all atoms
NWChem Nuclear Hessian and Frequency Analysis
---------------------------------------------
NWChem Analytic Hessian
-----------------------
NWChem DFT Module
-----------------
Basis "ao basis" -> "ao basis" (cartesian)
-----
O (Oxygen)
----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 5.48467170E+03 0.001831
1 S 8.25234950E+02 0.013950
1 S 1.88046960E+02 0.068445
1 S 5.29645000E+01 0.232714
1 S 1.68975700E+01 0.470193
1 S 5.79963530E+00 0.358521
2 S 1.55396160E+01 -0.110778
2 S 3.59993360E+00 -0.148026
2 S 1.01376180E+00 1.130767
3 P 1.55396160E+01 0.070874
3 P 3.59993360E+00 0.339753
3 P 1.01376180E+00 0.727159
4 S 2.70005800E-01 1.000000
5 P 2.70005800E-01 1.000000
H (Hydrogen)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 1.87311370E+01 0.033495
1 S 2.82539370E+00 0.234727
1 S 6.40121700E-01 0.813757
2 S 1.61277800E-01 1.000000
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-31g 5 9 3s2p
H 6-31g 2 2 2s
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-31g 5 9 3s2p
H 6-31g 2 2 2s
Caching 1-el integrals
tol_rho modified to match energy
convergence criterion.
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 3
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: 13
number of shells: 9
Convergence on energy requested: 1.00D-11
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 1.00D-06
XC Information
--------------
Slater Exchange Functional 1.000 local
VWN V Correlation Functional 1.000 local
Grid Information
----------------
Grid used for XC integration: xfine
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 100 7.0 1454
H 0.35 100 8.0 1202
Grid pruning is: on
Number of quadrature shells: 300
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-14
AO Gaussian exp screening on grid/accAOfunc: 25
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-12
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -75.75081731
Non-variational initial energy
------------------------------
Total energy = -75.862955
1-e energy = -121.306760
2-e energy = 36.512497
HOMO = -0.460893
LUMO = 0.106695
Time after variat. SCF: 0.2
Time prior to 1st pass: 0.2
#quartets = 1.035D+03 #integrals = 2.423D+03 #direct = 0.0% #cached =100.0%
Integral file = ./rest.aoints.0
Record size in doubles = 65536 No. of integs per rec = 43688
Max. records in memory = 2 Max. records in file = 57314
No. of bits per label = 8 No. of bits per value = 64
File balance: exchanges= 0 moved= 0 time= 0.0
Grid_pts file = ./rest.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 54 Max. recs in file = 305657
Grid integrated density: 9.999999991841
Requested integration accuracy: 0.10E-13
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 12.31 12311232
Stack Space remaining (MW): 13.11 13106972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -75.7815711391 -8.47D+01 7.06D-02 4.29D-01 0.3
Grid integrated density: 9.999999972383
Requested integration accuracy: 0.10E-13
d= 0,ls=0.0,diis 2 -75.7366578370 4.49D-02 4.44D-02 8.70D-01 0.4
Grid integrated density: 10.000000013395
Requested integration accuracy: 0.10E-13
d= 0,ls=0.0,diis 3 -75.8177134120 -8.11D-02 5.05D-03 2.43D-02 0.4
Grid integrated density: 10.000000013165
Requested integration accuracy: 0.10E-13
d= 0,ls=0.0,diis 4 -75.8198896018 -2.18D-03 6.26D-04 8.05D-05 0.5
Grid integrated density: 10.000000013146
Requested integration accuracy: 0.10E-13
d= 0,ls=0.0,diis 5 -75.8199006906 -1.11D-05 1.44D-05 1.54D-07 0.5
Grid integrated density: 10.000000013147
Requested integration accuracy: 0.10E-13
d= 0,ls=0.0,diis 6 -75.8199007072 -1.66D-08 1.69D-06 2.86D-09 0.5
Grid integrated density: 10.000000013147
Requested integration accuracy: 0.10E-13
d= 0,ls=0.0,diis 7 -75.8199007075 -2.49D-10 2.59D-07 3.49D-11 0.6
Grid integrated density: 10.000000013147
Requested integration accuracy: 0.10E-13
d= 0,ls=0.0,diis 8 -75.8199007075 -3.60D-12 1.51D-09 1.24D-16 0.6
Total DFT energy = -75.819900707478
One electron energy = -122.558438752675
Coulomb energy = 46.562561049629
Exchange-Corr. energy = -8.755332177081
Nuclear repulsion energy = 8.931309172649
Numeric. integr. density = 10.000000013147
Total iterative time = 0.4s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.859150D+01
MO Center= 4.3D-14, 2.3D-16, 1.1D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.994160 1 O s 2 0.033225 1 O s
Vector 2 Occ=2.000000D+00 E=-9.052288D-01
MO Center= 1.2D-10, 5.7D-14, -1.2D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.460388 1 O s 2 0.453557 1 O s
1 -0.210257 1 O s 5 -0.159113 1 O pz
10 0.144356 2 H s 12 0.144356 3 H s
9 -0.077907 1 O pz
Vector 3 Occ=2.000000D+00 E=-4.735327D-01
MO Center= -5.5D-11, -5.1D-25, -1.1D-01, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.516411 1 O px 10 -0.257335 2 H s
12 0.257335 3 H s 7 0.238284 1 O px
11 -0.153788 2 H s 13 0.153788 3 H s
Vector 4 Occ=2.000000D+00 E=-2.856703D-01
MO Center= 5.0D-11, 6.8D-14, 2.5D-01, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.544363 1 O pz 9 0.387223 1 O pz
6 0.375168 1 O s 2 0.198903 1 O s
10 -0.130357 2 H s 12 -0.130357 3 H s
11 -0.111630 2 H s 13 -0.111630 3 H s
1 -0.092462 1 O s
Vector 5 Occ=2.000000D+00 E=-2.266938D-01
MO Center= 7.5D-28, -1.4D-13, 1.1D-01, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.641036 1 O py 8 0.510632 1 O py
Vector 6 Occ=0.000000D+00 E= 2.584182D-02
MO Center= 7.6D-10, 2.8D-14, -5.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.029721 1 O s 11 -0.900345 2 H s
13 -0.900345 3 H s 9 -0.416940 1 O pz
5 -0.309610 1 O pz 2 0.176466 1 O s
10 -0.121686 2 H s 12 -0.121686 3 H s
1 -0.091879 1 O s
Vector 7 Occ=0.000000D+00 E= 1.125837D-01
MO Center= -8.6D-10, -5.5D-25, -5.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.196222 2 H s 13 -1.196222 3 H s
7 0.723407 1 O px 3 0.450082 1 O px
10 0.118252 2 H s 12 -0.118252 3 H s
Vector 8 Occ=0.000000D+00 E= 7.854633D-01
MO Center= 1.0D-08, -7.1D-23, -2.7D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.969728 2 H s 12 -0.969728 3 H s
11 -0.776543 2 H s 13 0.776543 3 H s
7 0.343775 1 O px 3 0.266113 1 O px
Vector 9 Occ=0.000000D+00 E= 7.947844D-01
MO Center= -1.0D-08, -5.0D-14, -2.5D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.754359 2 H s 12 0.754359 3 H s
5 0.700402 1 O pz 11 -0.643492 2 H s
13 -0.643492 3 H s 9 -0.429933 1 O pz
6 0.309637 1 O s 2 -0.182034 1 O s
1 0.033078 1 O s
Vector 10 Occ=0.000000D+00 E= 8.291218D-01
MO Center= 1.9D-27, 9.3D-14, 1.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 -1.036968 1 O py 4 0.961831 1 O py
Vector 11 Occ=0.000000D+00 E= 8.908362D-01
MO Center= 1.4D-11, -1.1D-14, 1.5D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.129107 1 O pz 5 -0.659082 1 O pz
10 0.614617 2 H s 12 0.614617 3 H s
2 -0.409382 1 O s 11 -0.152078 2 H s
13 -0.152078 3 H s 1 0.072749 1 O s
6 0.060837 1 O s
Vector 12 Occ=0.000000D+00 E= 1.000657D+00
MO Center= -6.8D-11, 3.8D-26, 1.7D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.735053 1 O px 3 -0.953329 1 O px
11 0.847860 2 H s 13 -0.847860 3 H s
10 0.130506 2 H s 12 -0.130506 3 H s
Vector 13 Occ=0.000000D+00 E= 1.345493D+00
MO Center= -6.9D-11, -4.3D-14, -2.0D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.685185 1 O s 2 -1.676627 1 O s
9 -0.775408 1 O pz 11 -0.610633 2 H s
13 -0.610633 3 H s 10 -0.417395 2 H s
12 -0.417395 3 H s 5 0.170395 1 O pz
1 0.062525 1 O s
center of mass
--------------
x = 0.00000000 y = 0.00000000 z = 0.09570872
moments of inertia (a.u.)
------------------
2.113332171659 0.000000000000 0.000000000000
0.000000000000 6.710159737002 0.000000000000
0.000000000000 0.000000000000 4.596827565343
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 -0.966651 -0.483325 -0.483325 0.000000
2 2 0 0 -3.035330 -3.798233 -3.798233 4.561137
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 -5.419892 -2.709946 -2.709946 0.000000
2 0 1 1 0.000000 0.000000 0.000000 0.000000
2 0 0 2 -4.682619 -3.285779 -3.285779 1.888939
Parallel integral file used 3 records with 0 large values
stpr_wrt_fd_from_sq: overwrite of existing file:/tmp/rest.hess
stpr_wrt_fd_dipole: overwrite of existing file/tmp/rest.fd_ddipole
HESSIAN: the one electron contributions are done in 0.0s
HESSIAN: 2-el 1st deriv. term done in 0.0s
HESSIAN: 2-el 2nd deriv. term done in 0.0s
stpr_wrt_fd_from_sq: overwrite of existing file:/tmp/rest.hess
stpr_wrt_fd_dipole: overwrite of existing file/tmp/rest.fd_ddipole
HESSIAN: the two electron contributions are done in 0.3s
NWChem CPHF Module
------------------
scftype = RHF
nclosed = 5
nopen = 0
variables = 40
# of vectors = 9
tolerance = 0.10D-03
level shift = 0.00D+00
max iterations = 50
max subspace = 90
#quartets = 1.035D+03 #integrals = 2.423D+03 #direct = 0.0% #cached =100.0%
Integral file = ./rest.aoints.0
Record size in doubles = 65536 No. of integs per rec = 43688
Max. records in memory = 2 Max. records in file = 57309
No. of bits per label = 8 No. of bits per value = 64
File balance: exchanges= 0 moved= 0 time= 0.0
Grid integrated density: 10.000000013147
Requested integration accuracy: 0.10E-13
SCF residual: 1.109325444488499E-009
Iterative solution of linear equations
No. of variables 40
No. of equations 9
Maximum subspace 90
Iterations 50
Convergence 1.0D-04
Start time 1.1
iter nsub residual time
---- ------ -------- ---------
1 9 5.32D-01 1.2
2 18 2.38D-01 1.4
3 27 1.38D-03 1.5
4 36 1.48D-04 1.6
5 45 1.03D-06 1.8
Parallel integral file used 3 records with 0 large values
HESSIAN: the CPHF contributions are done
stpr_wrt_fd_from_sq: overwrite of existing file:/tmp/rest.hess
stpr_wrt_fd_dipole: overwrite of existing file/tmp/rest.fd_ddipole
Derivative Dipole
X vector of derivative dipole (au) [debye/angstrom]
d_dipole_x/<atom= 1,x> = -0.4111 [ -1.9746]
d_dipole_x/<atom= 1,y> = 0.0000 [ 0.0000]
d_dipole_x/<atom= 1,z> = -0.0000 [ -0.0000]
d_dipole_x/<atom= 2,x> = 0.2056 [ 0.9873]
d_dipole_x/<atom= 2,y> = -0.0000 [ -0.0000]
d_dipole_x/<atom= 2,z> = -0.1722 [ -0.8269]
d_dipole_x/<atom= 3,x> = 0.2056 [ 0.9873]
d_dipole_x/<atom= 3,y> = -0.0000 [ -0.0000]
d_dipole_x/<atom= 3,z> = 0.1722 [ 0.8269]
Y vector of derivative dipole (au) [debye/angstrom]
d_dipole_y/<atom= 1,x> = 0.0000 [ 0.0000]
d_dipole_y/<atom= 1,y> = -0.8897 [ -4.2732]
d_dipole_y/<atom= 1,z> = -0.0000 [ -0.0000]
d_dipole_y/<atom= 2,x> = -0.0000 [ -0.0000]
d_dipole_y/<atom= 2,y> = 0.4448 [ 2.1366]
d_dipole_y/<atom= 2,z> = -0.0000 [ -0.0000]
d_dipole_y/<atom= 3,x> = 0.0000 [ 0.0000]
d_dipole_y/<atom= 3,y> = 0.4448 [ 2.1366]
d_dipole_y/<atom= 3,z> = -0.0000 [ -0.0000]
Z vector of derivative dipole (au) [debye/angstrom]
d_dipole_z/<atom= 1,x> = -0.0000 [ -0.0000]
d_dipole_z/<atom= 1,y> = -0.0000 [ -0.0000]
d_dipole_z/<atom= 1,z> = -0.2585 [ -1.2415]
d_dipole_z/<atom= 2,x> = -0.1414 [ -0.6792]
d_dipole_z/<atom= 2,y> = -0.0000 [ -0.0000]
d_dipole_z/<atom= 2,z> = 0.1292 [ 0.6208]
d_dipole_z/<atom= 3,x> = 0.1414 [ 0.6792]
d_dipole_z/<atom= 3,y> = -0.0000 [ -0.0000]
d_dipole_z/<atom= 3,z> = 0.1292 [ 0.6208]
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
--------------------------------------------------------------------------
O 1 0.0000000D+00 0.0000000D+00 2.1730966D-01 1.5994910D+01
H 2 -1.5101551D+00 0.0000000D+00 -8.6923862D-01 1.0078250D+00
H 3 1.5101551D+00 0.0000000D+00 -8.6923862D-01 1.0078250D+00
--------------------------------------------------------------------------
----------------------------------------------------
MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu)
----------------------------------------------------
1 2 3 4 5 6 7 8 9
----- ----- ----- ----- -----
1 4.01049D+01
2 1.82297D-10 6.39548D-04
3 -5.81773D-10 -2.60476D-10 2.10849D+01
4 -7.98851D+01 4.08754D-13 -3.97256D+01 3.46405D+02
5 -9.91593D-12 -1.27595D-03 3.63491D-13 2.14991D-11 6.99098D-03
6 -5.74759D+01 2.96458D-12 -4.19992D+01 1.93616D+02 1.68556D-11 1.66035D+02
7 -7.98851D+01 2.62682D-12 3.97256D+01 -2.81588D+01 4.87335D-12 3.53571D+01 3.46405D+02
8 4.03730D-12 -1.27594D-03 -2.38045D-12 -4.90950D-12 -1.90887D-03 4.23713D-12 -2.21441D-11 6.99096D-03
9 5.74759D+01 -6.37541D-12 -4.19992D+01 -3.53571D+01 4.39114D-12 1.28140D+00 -1.93616D+02 1.82437D-11 1.66035D+02
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Frequencies expressed in cm-1)
1 2 3 4 5 6
Frequency -0.55 -0.16 0.42 12.30 14.45 15.34
1 0.00170 -0.00000 -0.23562 0.00000 0.04696 0.00000
2 -0.00001 0.23563 -0.00000 0.08365 0.00000 -0.00000
3 -0.23563 -0.00001 -0.00170 -0.00000 -0.00001 -0.00000
4 0.00171 -0.00000 -0.23565 0.00000 -0.37249 0.00000
5 -0.00001 0.23563 -0.00000 -0.66377 0.00000 0.70436
6 -0.23564 -0.00001 -0.00166 -0.00000 0.58297 -0.00000
7 0.00171 -0.00000 -0.23565 0.00000 -0.37249 0.00000
8 -0.00001 0.23563 -0.00000 -0.66378 0.00000 -0.70435
9 -0.23561 -0.00001 -0.00174 -0.00000 -0.58299 -0.00000
7 8 9
Frequency 1537.66 3537.20 3717.88
1 0.00000 0.00000 -0.06923
2 0.00000 0.00000 0.00000
3 -0.07207 0.04246 0.00000
4 -0.35750 -0.60689 0.54939
5 0.00000 0.00000 0.00000
6 0.57192 -0.33690 0.39529
7 0.35750 0.60689 0.54939
8 0.00000 0.00000 0.00000
9 0.57192 -0.33690 -0.39529
----------------------------------------------------------------------------
Normal Eigenvalue || Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -0.550 || -0.000 -0.000 -0.000
2 -0.164 || 0.000 0.000 0.000
3 0.424 || 0.000 0.000 -0.000
4 12.297 || -0.000 3.194 -0.000
5 14.447 || 1.792 -0.000 0.000
6 15.335 || 0.000 0.000 -0.000
7 1537.658 || -0.000 -0.000 1.285
8 3537.195 || -0.000 0.000 0.353
9 3717.881 || 0.568 -0.000 0.000
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -0.550 || 0.000000 0.000 0.000 0.000
2 -0.164 || 0.000000 0.000 0.000 0.000
3 0.424 || 0.000000 0.000 0.000 0.000
4 12.297 || 0.442152 10.201 431.031 59.183
5 14.447 || 0.139254 3.213 135.752 18.639
6 15.335 || 0.000000 0.000 0.000 0.000
7 1537.658 || 0.071588 1.652 69.788 9.582
8 3537.195 || 0.005414 0.125 5.278 0.725
9 3717.881 || 0.013974 0.322 13.623 1.871
----------------------------------------------------------------------------
Vibrational analysis via the FX method
--- with translations and rotations projected out ---
--- via the Eckart algorithm ---
Projected Nuclear Hessian trans-rot subspace norm:1.7526D-32
(should be close to zero!)
--------------------------------------------------------
MASS-WEIGHTED PROJECTED HESSIAN (Hartree/Bohr/Bohr/Kamu)
--------------------------------------------------------
1 2 3 4 5 6 7 8 9
----- ----- ----- ----- -----
1 4.01048D+01
2 -3.78774D-26 0.00000D+00
3 1.32302D-08 5.05032D-26 2.10849D+01
4 -7.98848D+01 3.92959D-26 -3.97256D+01 3.46405D+02
5 -3.79205D-26 2.10968D-19 6.28734D-26 7.24031D-26 0.00000D+00
6 -5.74767D+01 -5.89438D-26 -4.19992D+01 1.93618D+02 -7.20117D-26 1.66032D+02
7 -7.98848D+01 5.65861D-26 3.97256D+01 -2.81593D+01 7.35772D-26 3.53586D+01 3.46405D+02
8 -3.77240D-26 0.00000D+00 6.28734D-26 7.59254D-26 0.00000D+00 -7.12290D-26 7.43599D-26 0.00000D+00
9 5.74767D+01 -1.06099D-25 -4.19992D+01 -3.53586D+01 -1.79247D-25 1.28476D+00 -1.93618D+02 -1.78464D-25 1.66032D+02
center of mass
--------------
x = 0.00000000 y = 0.00000000 z = 0.09570872
moments of inertia (a.u.)
------------------
2.113332171659 0.000000000000 0.000000000000
0.000000000000 6.710159737002 0.000000000000
0.000000000000 0.000000000000 4.596827565343
Rotational Constants
--------------------
A= 28.485903 cm-1 ( 40.983945 K)
B= 13.096027 cm-1 ( 18.841840 K)
C= 8.971497 cm-1 ( 12.907694 K)
Temperature = 298.15K
frequency scaling parameter = 1.0000
Zero-Point correction to Energy = 12.564 kcal/mol ( 0.020022 au)
Thermal correction to Energy = 14.343 kcal/mol ( 0.022857 au)
Thermal correction to Enthalpy = 14.935 kcal/mol ( 0.023801 au)
Total Entropy = 45.174 cal/mol-K
- Translational = 34.593 cal/mol-K (mol. weight = 18.0106)
- Rotational = 10.571 cal/mol-K (symmetry # = 2)
- Vibrational = 0.010 cal/mol-K
Cv (constant volume heat capacity) = 6.025 cal/mol-K
- Translational = 2.979 cal/mol-K
- Rotational = 2.979 cal/mol-K
- Vibrational = 0.066 cal/mol-K
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Projected Frequencies expressed in cm-1)
1 2 3 4 5 6
P.Frequency -0.00 -0.00 0.00 0.00 0.00 0.00
1 0.04336 -0.23574 0.00000 0.00000 0.00000 -0.01657
2 0.00000 0.00000 0.25004 0.00000 0.00000 0.00000
3 -0.08412 -0.00000 0.00000 0.00000 0.00000 -0.22011
4 -0.34845 -0.23480 0.00000 0.00000 0.00000 0.13318
5 0.00000 0.00000 0.00000 0.99611 0.00000 0.00000
6 0.46044 -0.00130 0.00000 0.00000 0.00000 -0.42823
7 -0.34845 -0.23480 0.00000 0.00000 0.00000 0.13318
8 0.00000 0.00000 0.00000 0.00000 0.99611 0.00000
9 -0.62869 0.00130 0.00000 0.00000 0.00000 -0.01198
7 8 9
P.Frequency 1537.66 3537.20 3717.88
1 0.00000 0.00000 -0.06923
2 0.00000 0.00000 0.00000
3 -0.07207 0.04246 0.00000
4 -0.35750 -0.60689 0.54939
5 0.00000 0.00000 0.00000
6 0.57192 -0.33690 0.39528
7 0.35750 0.60689 0.54939
8 0.00000 0.00000 0.00000
9 0.57192 -0.33690 -0.39528
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -0.000 || 1.674 -0.000 0.000
2 -0.000 || 0.004 -0.000 0.000
3 0.000 || 0.000 -1.068 -0.000
4 0.000 || -0.000 2.128 -0.000
5 0.000 || -0.000 2.128 -0.000
6 0.000 || 0.640 0.000 -0.000
7 1537.658 || -0.000 -0.000 1.285
8 3537.195 || -0.000 0.000 0.353
9 3717.881 || 0.568 -0.000 0.000
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -0.000 || 0.121505 2.803 118.449 16.264
2 -0.000 || 0.000001 0.000 0.001 0.000
3 0.000 || 0.049483 1.142 48.239 6.623
4 0.000 || 0.196334 4.530 191.396 26.280
5 0.000 || 0.196334 4.530 191.396 26.280
6 0.000 || 0.017748 0.409 17.302 2.376
7 1537.658 || 0.071588 1.652 69.788 9.582
8 3537.195 || 0.005414 0.125 5.278 0.725
9 3717.881 || 0.013975 0.322 13.623 1.871
----------------------------------------------------------------------------
vib:animation F
Task times cpu: 1.5s wall: 1.7s
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: 590 590 3.43e+04 2770 2.90e+04 227 0 260
number of processes/call 1.08e+00 1.96e+00 1.26e+00 0.00e+00 0.00e+00
bytes total: 6.46e+06 7.14e+05 4.91e+06 0.00e+00 0.00e+00 2.08e+03
bytes remote: 2.42e+05 1.51e+05 2.36e+06 -3.20e+02 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 71136 bytes
MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
MA usage statistics:
allocation statistics:
heap stack
---- -----
current number of blocks 0 0
maximum number of blocks 26 49
current total bytes 0 0
maximum total bytes 6367568 63869320
maximum total K-bytes 6368 63870
maximum total M-bytes 7 64
CITATION
--------
Please cite the following reference when publishing
results obtained with NWChem:
M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
E. Apra, T.L. Windus, W.A. de Jong
"NWChem: a comprehensive and scalable open-source
solution for large scale molecular simulations"
Comput. Phys. Commun. 181, 1477 (2010)
doi:10.1016/j.cpc.2010.04.018
AUTHORS
-------
E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata,
S. A. Fischer, S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen,
V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov, T. Risthaus,
M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols,
R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. Williamson,
R. J. Harrison, J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith,
J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken,
A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis,
A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann,
H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman,
K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc,
H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski,
A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
A. T. Wong, Z. Zhang.
Total times cpu: 1.6s wall: 1.8s