mirror of
https://github.com/nwchemgit/nwchem.git
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h3_dirdyvtst appears to be right-or at least the 4.0 baseline is wrong.
This commit is contained in:
Kurt Glaesmann
parent
0ae469ab85
commit
5dc9b52bd3
3 changed files with 815 additions and 720 deletions
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@ -32,10 +32,6 @@ h2o_selci:
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Fails, but worked in 5.1.1
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h3_dirdyvtst:
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Genreates very different results than baseline, but same as 5.1.1
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k6h2o:
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Generates runtime errors, just like 5.1.1 version - Marat has been asked about it
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File diff suppressed because it is too large
Load diff
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@ -1,88 +1,140 @@
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argument 1 = ./h3_dirdyvtst.nw
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HP-MPI licensed for ISV application.
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All connections between all procs tested: SUCCESS
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argument 1 = h3_dirdyvtst.nw
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============================== echo of input deck ==============================
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echo
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start h3
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basis
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h library 3-21G
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end
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scf
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uhf
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doublet
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thresh 1.0e-6
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end
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dirdyvtst autosym 0.001
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theory scf
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*GENERAL
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TITLE
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Test run: H+H2 reaction, Page-McIver CUBE algorithm, no restart, save files
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ATOMS
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1 H
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2 H
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3 H
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END
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SAVEFILE vecs hess
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*REACT1
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GEOM
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1 0.0 0.0 0.0
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2 0.0 0.0 1.3886144
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END
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SPECIES LINRP
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*REACT2
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GEOM
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3 0.0 0.0 190.3612132
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END
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SPECIES ATOMIC
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*PROD2
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GEOM
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1 0.0 0.0 190.3612132
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END
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SPECIES ATOMIC
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*PROD1
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GEOM
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2 0.0 0.0 1.3886144
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3 0.0 0.0 0.0
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END
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SPECIES LINRP
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*START
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GEOM
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1 0.0 0.0 -1.76531973
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2 0.0 0.0 0.0
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3 0.0 0.0 1.76531973
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END
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SPECIES LINTS
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*PATH
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SSTEP 0.05
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SSAVE 0.05
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SLP 0.50
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SLM -0.50
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SCALEMASS 0.6718993
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INTEGRA CUBE
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end
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task dirdyvtst
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================================================================================
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Northwest Computational Chemistry Package (NWChem) 4.0
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Northwest Computational Chemistry Package (NWChem) 6.0
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------------------------------------------------------
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Environmental Molecular Sciences Laboratory
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Pacific Northwest National Laboratory
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Richland, WA 99352
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COPYRIGHT (C) 1994, 1995, 1996, 1997, 1998, 1999, 2000, 2001
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Pacific Northwest National Laboratory,
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Battelle Memorial Institute.
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>>> All Rights Reserved <<<
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DISCLAIMER
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----------
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This material was prepared as an account of work sponsored
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by an agency of the United States Government. Neither the
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United States Government nor the United States Department
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of Energy, nor Battelle, nor any of their employees, MAKES
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ANY WARRANTY, EXPRESS OR IMPLIED, OR ASSUMES ANY LEGAL
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LIABILITY OR RESPONSIBILITY FOR THE ACCURACY, COMPLETENESS,
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OR USEFULNESS OF ANY INFORMATION, APPARATUS, PRODUCT,
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SOFTWARE, OR PROCESS DISCLOSED, OR REPRESENTS THAT ITS USE
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WOULD NOT INFRINGE PRIVATELY OWNED RIGHTS.
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LIMITED USE
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-----------
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This software (including any documentation) is being made
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available to you for your internal use only, solely for use
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in performance of work directly for the U.S. Federal
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Government or work under contracts with the U.S. Department
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of Energy or other U.S. Federal Government agencies. This
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software is a version which has not yet been evaluated and
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cleared for commercialization. Adherence to this notice
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may be necessary for the author, Battelle Memorial
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Institute, to successfully assert copyright in and
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commercialize this software. This software is not intended
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for duplication or distribution to third parties without
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the permission of the Manager of Software Products at
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Pacific Northwest National Laboratory, Richland,
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Washington, 99352.
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Copyright (c) 1994-2010
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Pacific Northwest National Laboratory
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Battelle Memorial Institute
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NWChem is an open-source computational chemistry package
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distributed under the terms of the
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Educational Community License (ECL) 2.0
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A copy of the license is included with this distribution
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in the LICENSE.TXT file
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ACKNOWLEDGMENT
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--------------
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This software and its documentation were produced with
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Government support under Contract Number DE-AC06-76RLO-1830
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awarded by the United States Department of Energy. The
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Government retains a paid-up non-exclusive, irrevocable
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worldwide license to reproduce, prepare derivative works,
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perform publicly and display publicly by or for the
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Government, including the right to distribute to other
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Government contractors.
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This software and its documentation were developed at the
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EMSL at Pacific Northwest National Laboratory, a multiprogram
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national laboratory, operated for the U.S. Department of Energy
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by Battelle under Contract Number DE-AC05-76RL01830. Support
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for this work was provided by the Department of Energy Office
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of Biological and Environmental Research, Office of Basic
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Energy Sciences, and the Office of Advanced Scientific Computing.
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Job information
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---------------
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hostname = cagle
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program = /scratch/windus/nwchem/bin/SOLARIS_ULTRA/nwchem
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date = Wed Apr 25 13:29:48 2001
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hostname = cu0login2
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program = /home/d3p852/nwchem-5.1.1/bin/LINUX64/nwchem
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date = Wed Nov 3 09:46:52 2010
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compiled = Wed Apr 25 13:29:20 PDT 2001
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source = /scratch/windus/nwchem
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compiled = Wed_Nov_03_09:10:23_2010
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source = /home/d3p852/nwchem-6.0
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nwchem branch = Development
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input = ./h3_dirdyvtst.nw
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input = h3_dirdyvtst.nw
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prefix = h3.
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data base = ./h3.db
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status = startup
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nproc = 1
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nproc = 1
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time left = -1s
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@ -90,29 +142,29 @@
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Memory information
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------------------
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heap = 19660796 doubles = 150.0 Mbytes
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stack = 6553589 doubles = 50.0 Mbytes
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global = 26214406 doubles = 200.0 Mbytes (within heap+stack)
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total = 26214385 doubles = 200.0 Mbytes
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verify = yes
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hardfail = no
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heap = 104857601 doubles = 800.0 Mbytes
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stack = 104857601 doubles = 800.0 Mbytes
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global = 209715200 doubles = 1600.0 Mbytes (distinct from heap & stack)
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total = 419430402 doubles = 3200.0 Mbytes
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verify = yes
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hardfail = no
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Directory information
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---------------------
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0 permanent = .
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0 scratch = .
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NWChem Input Module
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-------------------
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library name resolved from: .nwchemrc
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library file name is: </msrc/proj/nwchem/share/library>
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library name resolved from: environment
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library file name is: </home/svc-nwchem/nwchem-5.1.1/src/basis/libraries/>
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Basis "ao basis" -> "" (cartesian)
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-----
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@ -122,9 +174,9 @@
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-------------- ---------------------------------------------------------
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1 S 5.44717800E+00 0.156285
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1 S 8.24547000E-01 0.904691
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2 S 1.83192000E-01 1.000000
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Summary of "ao basis" -> "" (cartesian)
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@ -251,30 +303,32 @@
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2 0.000000E+00 0.000000E+00 -7.657993E+01
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3 0.000000E+00 0.000000E+00 1.548605E+02
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Symmetry group is C4V
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FA-1: Before ev. Fock matrices ...
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FA-3: After ev. Fock matrices ...
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save file, system command= cp ./h3.movecs ./h3.movecs.sreact
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save file, system command= cp ./h3.hess ./h3.hess.sreact
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Potential energy= -1.6191584449E+00 Hartree= -1.01604E+03 kcal/mol
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Derivatives in mass-scaled cartesians (au):
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1 0.000000E+00 0.000000E+00 -4.574978E-08
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2 0.000000E+00 0.000000E+00 4.574978E-08
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3 0.000000E+00 0.000000E+00 5.335892E-17
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1 0.000000E+00 0.000000E+00 -4.572066E-08
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2 0.000000E+00 0.000000E+00 4.572066E-08
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3 0.000000E+00 0.000000E+00 1.420839E-17
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Reactant species 1
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Eigenvalues and eigenvectors of hessian
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m= 1 2 3 4 5 6
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Eigenvalues (au)= 0.551478 0.000000 0.000000 0.000000 0.000000 0.000000
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Frequencies (cm^-1)= 4657.164836 3.024441 3.024441 0.000054 0.000046 0.000043
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Eigenvalues (au)= 0.551477 0.000000 0.000000 0.000000 0.000000 0.000000
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Frequencies (cm^-1)= 4657.160549 1.454668 1.454668 0.000341 0.000340 0.000009
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Eigenvectors=
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1 0.000000 0.000000 -0.707107 0.000000 0.707107 0.000000
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2 0.000000 -0.707107 0.000000 -0.560860 0.000000 0.430622
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3 0.707107 0.000000 0.000000 0.430622 0.000000 0.560860
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4 0.000000 0.000000 0.707107 0.000000 0.707107 0.000000
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5 0.000000 0.707107 0.000000 -0.560860 0.000000 0.430622
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6 -0.707107 0.000000 0.000000 0.430622 0.000000 0.560860
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1 0.000000 0.707107 0.000000 -0.707107 0.000000 0.000000
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2 0.000000 0.000000 -0.707107 0.000000 0.707099 0.003333
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3 0.707107 0.000000 0.000000 0.000000 0.003333 -0.707099
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4 0.000000 -0.707107 0.000000 -0.707107 0.000000 0.000000
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5 0.000000 0.000000 0.707107 0.000000 0.707099 0.003333
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6 -0.707107 0.000000 0.000000 0.000000 0.003333 -0.707099
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Reactant species 2 is an atom
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@ -289,30 +343,32 @@
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2 0.000000E+00 0.000000E+00 7.657993E+01
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3 0.000000E+00 0.000000E+00 7.828061E+01
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Symmetry group is C4V
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FA-1: Before ev. Fock matrices ...
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FA-3: After ev. Fock matrices ...
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save file, system command= cp ./h3.movecs ./h3.movecs.sprodt
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save file, system command= cp ./h3.hess ./h3.hess.sprodt
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Potential energy= -1.6191584449E+00 Hartree= -1.01604E+03 kcal/mol
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Derivatives in mass-scaled cartesians (au):
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1 0.000000E+00 0.000000E+00 -3.014303E-17
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2 0.000000E+00 0.000000E+00 -4.574978E-08
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3 0.000000E+00 0.000000E+00 4.574978E-08
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1 0.000000E+00 0.000000E+00 9.112623E-18
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2 0.000000E+00 0.000000E+00 -4.572067E-08
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3 0.000000E+00 0.000000E+00 4.572067E-08
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Product species 1
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Eigenvalues and eigenvectors of hessian
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m= 1 2 3 4 5 6
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Eigenvalues (au)= 0.551478 0.000000 0.000000 0.000000 0.000000 0.000000
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Frequencies (cm^-1)= 4657.164836 3.024441 3.024441 0.000071 0.000068 -0.000041
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Eigenvalues (au)= 0.551477 0.000000 0.000000 0.000000 0.000000 0.000000
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Frequencies (cm^-1)= 4657.160549 1.454668 1.454668 0.000326 0.000325 0.000034
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Eigenvectors=
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1 0.000000 0.707107 0.000000 -0.707107 0.000000 0.000000
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2 0.000000 0.000000 -0.707107 0.000000 0.704361 0.062257
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3 0.707107 0.000000 0.000000 0.000000 0.062257 -0.704361
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4 0.000000 -0.707107 0.000000 -0.707107 0.000000 0.000000
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5 0.000000 0.000000 0.707107 0.000000 0.704361 0.062257
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6 -0.707107 0.000000 0.000000 0.000000 0.062257 -0.704361
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1 0.000000 0.000000 0.707107 0.000000 -0.707107 0.000000
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2 0.000000 0.707107 0.000000 -0.707097 0.000000 -0.003676
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3 0.707107 0.000000 0.000000 0.003676 0.000000 -0.707097
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4 0.000000 0.000000 -0.707107 0.000000 -0.707107 0.000000
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5 0.000000 -0.707107 0.000000 -0.707097 0.000000 -0.003676
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6 -0.707107 0.000000 0.000000 0.003676 0.000000 -0.707097
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Product species 2 is an atom
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@ -327,46 +383,48 @@
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2 0.000000E+00 0.000000E+00 0.000000E+00
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3 0.000000E+00 0.000000E+00 2.162041E+00
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Symmetry group is D4H
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FA-1: Before ev. Fock matrices ...
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FA-3: After ev. Fock matrices ...
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save file, system command= cp ./h3.movecs ./h3.movecs.P00.00
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save file, system command= cp ./h3.hess ./h3.hess.P00.00
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Potential energy= -1.5920744789E+00 Hartree= -9.99042E+02 kcal/mol
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Derivatives in mass-scaled cartesians (au):
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1 0.000000E+00 0.000000E+00 -2.372509E-08
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2 0.000000E+00 0.000000E+00 0.000000E+00
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3 0.000000E+00 0.000000E+00 2.372509E-08
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1 0.000000E+00 0.000000E+00 -2.416233E-08
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2 0.000000E+00 0.000000E+00 1.133130E-17
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3 0.000000E+00 0.000000E+00 2.416233E-08
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Eigenvalues and eigenvectors of hessian
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m= 1 2 3 4 5 6
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Eigenvalues (au)= 0.107367 0.031975 0.031975 -0.133577 0.000000 0.000000
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Frequencies (cm^-1)= 2054.905320 1121.409344 1121.409344 -2292.042610 1.008024 1.008024
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Eigenvalues (au)= 0.107368 0.031975 0.031975 -0.133584 0.000000 0.000000
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Frequencies (cm^-1)= 2054.917086 1121.408595 1121.408595 -2292.103153 0.663101 0.001322
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Eigenvectors=
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1 0.000000 0.375428 -0.160376 0.000000 -0.629221 0.322616
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2 0.000000 0.160376 0.375428 0.000000 -0.322616 -0.629221
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||||
3 -0.707107 0.000000 0.000000 -0.408249 0.000000 0.000000
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||||
4 0.000000 -0.750856 0.320753 0.000000 0.000000 0.000000
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||||
5 0.000000 -0.320753 -0.750856 0.000000 0.000000 0.000000
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||||
6 0.000000 0.000000 0.000000 0.816496 0.000000 0.000000
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||||
7 0.000000 0.375428 -0.160376 0.000000 0.629221 -0.322616
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||||
8 0.000000 0.160376 0.375428 0.000000 0.322616 0.629221
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||||
9 0.707107 0.000000 0.000000 -0.408249 0.000000 0.000000
|
||||
1 0.000000 0.209587 0.350343 0.000000 -0.636796 -0.552536
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||||
2 0.000000 0.350343 -0.209587 0.000000 -0.307394 0.167444
|
||||
3 -0.707107 0.000000 0.000000 -0.408248 0.000000 -0.000007
|
||||
4 0.000000 -0.419174 -0.700685 0.000000 0.000000 -0.552536
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||||
5 0.000000 -0.700685 0.419174 0.000000 0.000000 0.167444
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||||
6 0.000000 0.000000 0.000000 0.816497 0.000000 -0.000007
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||||
7 0.000000 0.209587 0.350343 0.000000 0.636796 -0.552536
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||||
8 0.000000 0.350343 -0.209587 0.000000 0.307394 0.167444
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9 0.707107 0.000000 0.000000 -0.408248 0.000000 -0.000007
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m= 7 8 9
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Eigenvalues (au)= 0.000000 0.000000 0.000000
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||||
Frequencies (cm^-1)= 0.298404 0.298404 2.280222
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Frequencies (cm^-1)= 0.001322 0.000015 0.663101
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Eigenvectors=
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1 -0.345859 0.462293 0.000000
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2 0.462293 0.345859 0.000000
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3 0.000000 0.000000 0.577350
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||||
4 -0.345859 0.462293 0.000000
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5 0.462293 0.345859 0.000000
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6 0.000000 0.000000 0.577351
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7 -0.345859 0.462293 0.000000
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8 0.462293 0.345859 0.000000
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9 0.000000 0.000000 0.577350
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1 0.167444 0.000003 -0.307394
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2 0.552536 0.000036 0.636796
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3 -0.000035 0.577350 0.000000
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||||
4 0.167444 0.000003 0.000000
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5 0.552536 0.000036 0.000000
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||||
6 -0.000035 0.577350 0.000000
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7 0.167444 0.000003 0.307394
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8 0.552536 0.000036 -0.636796
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9 -0.000035 0.577350 0.000000
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@ -375,10 +433,14 @@
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Vector for initial step off saddle point=
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0.0000 0.0000 -0.4082 0.0000 0.0000 0.8165 0.0000 0.0000 -0.4082
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Symmetry group is C4V
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||||
FA-1: Before ev. Fock matrices ...
|
||||
FA-3: After ev. Fock matrices ...
|
||||
Symmetry group is C4V
|
||||
FA-1: Before ev. Fock matrices ...
|
||||
FA-3: After ev. Fock matrices ...
|
||||
|
||||
Second order correction for vector=
|
||||
0.0000 0.0000 29.3101 0.0000 0.0000 20.1258 0.0000 0.0000 10.9414
|
||||
0.0000 0.0000 -0.7740 0.0000 0.0000 0.0000 0.0000 0.0000 0.7740
|
||||
|
||||
|
||||
********** Calculate points along reaction path
|
||||
|
|
@ -400,53 +462,73 @@
|
|||
0.00000 2.70840E-02 x= 0.0000 0.0000 -2.1620 0.0000 0.0000 0.0000 0.0000 0.0000 2.1620
|
||||
0.00000E+00 dx= 0.0000 0.0000 -0.4082 0.0000 0.0000 0.8165 0.0000 0.0000 -0.4082
|
||||
Symmetry group is C4V
|
||||
-0.05000 2.69417E-02 x= 0.0000 0.0000 -2.1050 0.0000 0.0000 -0.0157 0.0000 0.0000 2.1961
|
||||
6.59985E-03 dx= 0.0000 0.0000 -0.1358 0.0000 0.0000 0.7652 0.0000 0.0000 -0.6293
|
||||
FA-1: Before ev. Fock matrices ...
|
||||
FA-3: After ev. Fock matrices ...
|
||||
-0.05000 2.69183E-02 x= 0.0000 0.0000 -2.1426 0.0000 0.0000 -0.0408 0.0000 0.0000 2.1834
|
||||
6.56466E-03 dx= 0.0000 0.0000 -0.3682 0.0000 0.0000 0.8152 0.0000 0.0000 -0.4470
|
||||
save file, system command= cp ./h3.movecs ./h3.movecs.M00.05
|
||||
save file, system command= cp ./h3.hess ./h3.hess.M00.05
|
||||
Symmetry group is C4V
|
||||
-0.10000 2.65702E-02 x= 0.0000 0.0000 -2.1341 0.0000 0.0000 -0.0721 0.0000 0.0000 2.2062
|
||||
1.13866E-02 dx= 0.0000 0.0000 -0.3864 0.0000 0.0000 0.8161 0.0000 0.0000 -0.4297
|
||||
FA-1: Before ev. Fock matrices ...
|
||||
FA-3: After ev. Fock matrices ...
|
||||
-0.10000 2.64389E-02 x= 0.0000 0.0000 -2.1252 0.0000 0.0000 -0.0815 0.0000 0.0000 2.2067
|
||||
1.24459E-02 dx= 0.0000 0.0000 -0.3233 0.0000 0.0000 0.8110 0.0000 0.0000 -0.4876
|
||||
save file, system command= cp ./h3.movecs ./h3.movecs.M00.10
|
||||
save file, system command= cp ./h3.hess ./h3.hess.M00.10
|
||||
Symmetry group is C4V
|
||||
-0.15000 2.58879E-02 x= 0.0000 0.0000 -2.1194 0.0000 0.0000 -0.1116 0.0000 0.0000 2.2311
|
||||
1.63723E-02 dx= 0.0000 0.0000 -0.3285 0.0000 0.0000 0.8116 0.0000 0.0000 -0.4831
|
||||
FA-1: Before ev. Fock matrices ...
|
||||
FA-3: After ev. Fock matrices ...
|
||||
-0.15000 2.56943E-02 x= 0.0000 0.0000 -2.1103 0.0000 0.0000 -0.1219 0.0000 0.0000 2.2322
|
||||
1.70979E-02 dx= 0.0000 0.0000 -0.2696 0.0000 0.0000 0.8023 0.0000 0.0000 -0.5326
|
||||
save file, system command= cp ./h3.movecs ./h3.movecs.M00.15
|
||||
save file, system command= cp ./h3.hess ./h3.hess.M00.15
|
||||
Symmetry group is C4V
|
||||
-0.20000 2.49814E-02 x= 0.0000 0.0000 -2.1053 0.0000 0.0000 -0.1516 0.0000 0.0000 2.2569
|
||||
1.98710E-02 dx= 0.0000 0.0000 -0.2528 0.0000 0.0000 0.7988 0.0000 0.0000 -0.5460
|
||||
FA-1: Before ev. Fock matrices ...
|
||||
FA-3: After ev. Fock matrices ...
|
||||
-0.20000 2.47546E-02 x= 0.0000 0.0000 -2.0984 0.0000 0.0000 -0.1616 0.0000 0.0000 2.2600
|
||||
2.02209E-02 dx= 0.0000 0.0000 -0.2030 0.0000 0.0000 0.7864 0.0000 0.0000 -0.5834
|
||||
save file, system command= cp ./h3.movecs ./h3.movecs.M00.20
|
||||
save file, system command= cp ./h3.hess ./h3.hess.M00.20
|
||||
Symmetry group is C4V
|
||||
-0.25000 2.39371E-02 x= 0.0000 0.0000 -2.0938 0.0000 0.0000 -0.1912 0.0000 0.0000 2.2850
|
||||
2.17288E-02 dx= 0.0000 0.0000 -0.1573 0.0000 0.0000 0.7725 0.0000 0.0000 -0.6152
|
||||
FA-1: Before ev. Fock matrices ...
|
||||
FA-3: After ev. Fock matrices ...
|
||||
-0.25000 2.36969E-02 x= 0.0000 0.0000 -2.0902 0.0000 0.0000 -0.2003 0.0000 0.0000 2.2906
|
||||
2.18490E-02 dx= 0.0000 0.0000 -0.1206 0.0000 0.0000 0.7597 0.0000 0.0000 -0.6390
|
||||
save file, system command= cp ./h3.movecs ./h3.movecs.M00.25
|
||||
save file, system command= cp ./h3.hess ./h3.hess.M00.25
|
||||
Symmetry group is C4V
|
||||
-0.30000 2.28356E-02 x= 0.0000 0.0000 -2.0860 0.0000 0.0000 -0.2298 0.0000 0.0000 2.3158
|
||||
2.22408E-02 dx= 0.0000 0.0000 -0.0378 0.0000 0.0000 0.7253 0.0000 0.0000 -0.6874
|
||||
FA-1: Before ev. Fock matrices ...
|
||||
FA-3: After ev. Fock matrices ...
|
||||
-0.30000 2.25883E-02 x= 0.0000 0.0000 -2.0866 0.0000 0.0000 -0.2374 0.0000 0.0000 2.3240
|
||||
2.23360E-02 dx= 0.0000 0.0000 -0.0251 0.0000 0.0000 0.7193 0.0000 0.0000 -0.6942
|
||||
save file, system command= cp ./h3.movecs ./h3.movecs.M00.30
|
||||
save file, system command= cp ./h3.hess ./h3.hess.M00.30
|
||||
Symmetry group is C4V
|
||||
-0.35000 2.17325E-02 x= 0.0000 0.0000 -2.0835 0.0000 0.0000 -0.2663 0.0000 0.0000 2.3498
|
||||
2.20380E-02 dx= 0.0000 0.0000 0.0950 0.0000 0.0000 0.6548 0.0000 0.0000 -0.7498
|
||||
FA-1: Before ev. Fock matrices ...
|
||||
FA-3: After ev. Fock matrices ...
|
||||
-0.35000 2.14736E-02 x= 0.0000 0.0000 -2.0879 0.0000 0.0000 -0.2721 0.0000 0.0000 2.3599
|
||||
2.21804E-02 dx= 0.0000 0.0000 0.0733 0.0000 0.0000 0.6676 0.0000 0.0000 -0.7409
|
||||
save file, system command= cp ./h3.movecs ./h3.movecs.M00.35
|
||||
save file, system command= cp ./h3.hess ./h3.hess.M00.35
|
||||
Symmetry group is C4V
|
||||
-0.40000 2.06500E-02 x= 0.0000 0.0000 -2.0872 0.0000 0.0000 -0.2995 0.0000 0.0000 2.3867
|
||||
2.16774E-02 dx= 0.0000 0.0000 0.2104 0.0000 0.0000 0.5780 0.0000 0.0000 -0.7884
|
||||
FA-1: Before ev. Fock matrices ...
|
||||
FA-3: After ev. Fock matrices ...
|
||||
-0.40000 2.03746E-02 x= 0.0000 0.0000 -2.0939 0.0000 0.0000 -0.3040 0.0000 0.0000 2.3979
|
||||
2.17675E-02 dx= 0.0000 0.0000 0.1607 0.0000 0.0000 0.6129 0.0000 0.0000 -0.7736
|
||||
save file, system command= cp ./h3.movecs ./h3.movecs.M00.40
|
||||
save file, system command= cp ./h3.hess ./h3.hess.M00.40
|
||||
Symmetry group is C4V
|
||||
-0.45000 1.95910E-02 x= 0.0000 0.0000 -2.0964 0.0000 0.0000 -0.3289 0.0000 0.0000 2.4253
|
||||
2.12961E-02 dx= 0.0000 0.0000 0.2836 0.0000 0.0000 0.5213 0.0000 0.0000 -0.8049
|
||||
FA-1: Before ev. Fock matrices ...
|
||||
FA-3: After ev. Fock matrices ...
|
||||
-0.45000 1.92988E-02 x= 0.0000 0.0000 -2.1037 0.0000 0.0000 -0.3334 0.0000 0.0000 2.4371
|
||||
2.12644E-02 dx= 0.0000 0.0000 0.2286 0.0000 0.0000 0.5646 0.0000 0.0000 -0.7931
|
||||
save file, system command= cp ./h3.movecs ./h3.movecs.M00.45
|
||||
save file, system command= cp ./h3.hess ./h3.hess.M00.45
|
||||
Symmetry group is C4V
|
||||
-0.50000 1.85581E-02 x= 0.0000 0.0000 -2.1094 0.0000 0.0000 -0.3552 0.0000 0.0000 2.4646
|
||||
2.08315E-02 dx= 0.0000 0.0000 0.3205 0.0000 0.0000 0.4901 0.0000 0.0000 -0.8106
|
||||
FA-1: Before ev. Fock matrices ...
|
||||
FA-3: After ev. Fock matrices ...
|
||||
-0.50000 1.82496E-02 x= 0.0000 0.0000 -2.1164 0.0000 0.0000 -0.3606 0.0000 0.0000 2.4770
|
||||
2.07042E-02 dx= 0.0000 0.0000 0.2765 0.0000 0.0000 0.5270 0.0000 0.0000 -0.8036
|
||||
save file, system command= cp ./h3.movecs ./h3.movecs.M00.50
|
||||
save file, system command= cp ./h3.hess ./h3.hess.M00.50
|
||||
|
||||
|
|
@ -458,53 +540,73 @@
|
|||
0.00000 2.70840E-02 x= 0.0000 0.0000 -2.1620 0.0000 0.0000 0.0000 0.0000 0.0000 2.1620
|
||||
0.00000E+00 dx= 0.0000 0.0000 -0.4082 0.0000 0.0000 0.8165 0.0000 0.0000 -0.4082
|
||||
Symmetry group is C4V
|
||||
0.05000 2.69417E-02 x= 0.0000 0.0000 -2.1458 0.0000 0.0000 0.0660 0.0000 0.0000 2.1553
|
||||
6.59987E-03 dx= 0.0000 0.0000 0.6293 0.0000 0.0000 -0.7652 0.0000 0.0000 0.1358
|
||||
FA-1: Before ev. Fock matrices ...
|
||||
FA-3: After ev. Fock matrices ...
|
||||
0.05000 2.69183E-02 x= 0.0000 0.0000 -2.1834 0.0000 0.0000 0.0408 0.0000 0.0000 2.1426
|
||||
6.56466E-03 dx= 0.0000 0.0000 0.4470 0.0000 0.0000 -0.8152 0.0000 0.0000 0.3682
|
||||
save file, system command= cp ./h3.movecs ./h3.movecs.P00.05
|
||||
save file, system command= cp ./h3.hess ./h3.hess.P00.05
|
||||
Symmetry group is C4V
|
||||
0.10000 2.65092E-02 x= 0.0000 0.0000 -2.1995 0.0000 0.0000 0.0776 0.0000 0.0000 2.1219
|
||||
1.17649E-02 dx= 0.0000 0.0000 0.5273 0.0000 0.0000 -0.8035 0.0000 0.0000 0.2762
|
||||
FA-1: Before ev. Fock matrices ...
|
||||
FA-3: After ev. Fock matrices ...
|
||||
0.10000 2.64389E-02 x= 0.0000 0.0000 -2.2067 0.0000 0.0000 0.0815 0.0000 0.0000 2.1252
|
||||
1.24459E-02 dx= 0.0000 0.0000 0.4876 0.0000 0.0000 -0.8110 0.0000 0.0000 0.3233
|
||||
save file, system command= cp ./h3.movecs ./h3.movecs.P00.10
|
||||
save file, system command= cp ./h3.hess ./h3.hess.P00.10
|
||||
Symmetry group is C4V
|
||||
0.15000 2.58170E-02 x= 0.0000 0.0000 -2.2241 0.0000 0.0000 0.1172 0.0000 0.0000 2.1069
|
||||
1.63717E-02 dx= 0.0000 0.0000 0.5600 0.0000 0.0000 -0.7946 0.0000 0.0000 0.2346
|
||||
FA-1: Before ev. Fock matrices ...
|
||||
FA-3: After ev. Fock matrices ...
|
||||
0.15000 2.56943E-02 x= 0.0000 0.0000 -2.2322 0.0000 0.0000 0.1219 0.0000 0.0000 2.1103
|
||||
1.70979E-02 dx= 0.0000 0.0000 0.5326 0.0000 0.0000 -0.8023 0.0000 0.0000 0.2696
|
||||
save file, system command= cp ./h3.movecs ./h3.movecs.P00.15
|
||||
save file, system command= cp ./h3.hess ./h3.hess.P00.15
|
||||
Symmetry group is C4V
|
||||
0.20000 2.49185E-02 x= 0.0000 0.0000 -2.2526 0.0000 0.0000 0.1562 0.0000 0.0000 2.0964
|
||||
1.96607E-02 dx= 0.0000 0.0000 0.5955 0.0000 0.0000 -0.7815 0.0000 0.0000 0.1860
|
||||
FA-1: Before ev. Fock matrices ...
|
||||
FA-3: After ev. Fock matrices ...
|
||||
0.20000 2.47546E-02 x= 0.0000 0.0000 -2.2600 0.0000 0.0000 0.1616 0.0000 0.0000 2.0984
|
||||
2.02209E-02 dx= 0.0000 0.0000 0.5834 0.0000 0.0000 -0.7864 0.0000 0.0000 0.2030
|
||||
save file, system command= cp ./h3.movecs ./h3.movecs.P00.20
|
||||
save file, system command= cp ./h3.hess ./h3.hess.P00.20
|
||||
Symmetry group is C4V
|
||||
0.25000 2.38871E-02 x= 0.0000 0.0000 -2.2842 0.0000 0.0000 0.1942 0.0000 0.0000 2.0900
|
||||
2.15821E-02 dx= 0.0000 0.0000 0.6365 0.0000 0.0000 -0.7611 0.0000 0.0000 0.1246
|
||||
FA-1: Before ev. Fock matrices ...
|
||||
FA-3: After ev. Fock matrices ...
|
||||
0.25000 2.36969E-02 x= 0.0000 0.0000 -2.2906 0.0000 0.0000 0.2003 0.0000 0.0000 2.0902
|
||||
2.18490E-02 dx= 0.0000 0.0000 0.6390 0.0000 0.0000 -0.7597 0.0000 0.0000 0.1206
|
||||
save file, system command= cp ./h3.movecs ./h3.movecs.P00.25
|
||||
save file, system command= cp ./h3.hess ./h3.hess.P00.25
|
||||
Symmetry group is C4V
|
||||
0.30000 2.27886E-02 x= 0.0000 0.0000 -2.3184 0.0000 0.0000 0.2304 0.0000 0.0000 2.0881
|
||||
2.23894E-02 dx= 0.0000 0.0000 0.6783 0.0000 0.0000 -0.7327 0.0000 0.0000 0.0544
|
||||
FA-1: Before ev. Fock matrices ...
|
||||
FA-3: After ev. Fock matrices ...
|
||||
0.30000 2.25883E-02 x= 0.0000 0.0000 -2.3240 0.0000 0.0000 0.2374 0.0000 0.0000 2.0866
|
||||
2.23360E-02 dx= 0.0000 0.0000 0.6942 0.0000 0.0000 -0.7193 0.0000 0.0000 0.0251
|
||||
save file, system command= cp ./h3.movecs ./h3.movecs.P00.30
|
||||
save file, system command= cp ./h3.hess ./h3.hess.P00.30
|
||||
Symmetry group is C4V
|
||||
0.35000 2.16711E-02 x= 0.0000 0.0000 -2.3549 0.0000 0.0000 0.2643 0.0000 0.0000 2.0906
|
||||
2.24686E-02 dx= 0.0000 0.0000 0.7157 0.0000 0.0000 -0.6982 0.0000 0.0000 -0.0175
|
||||
FA-1: Before ev. Fock matrices ...
|
||||
FA-3: After ev. Fock matrices ...
|
||||
0.35000 2.14736E-02 x= 0.0000 0.0000 -2.3599 0.0000 0.0000 0.2721 0.0000 0.0000 2.0879
|
||||
2.21804E-02 dx= 0.0000 0.0000 0.7409 0.0000 0.0000 -0.6676 0.0000 0.0000 -0.0733
|
||||
save file, system command= cp ./h3.movecs ./h3.movecs.P00.35
|
||||
save file, system command= cp ./h3.hess ./h3.hess.P00.35
|
||||
Symmetry group is C4V
|
||||
0.40000 2.05630E-02 x= 0.0000 0.0000 -2.3929 0.0000 0.0000 0.2959 0.0000 0.0000 2.0970
|
||||
2.21524E-02 dx= 0.0000 0.0000 0.7454 0.0000 0.0000 -0.6612 0.0000 0.0000 -0.0842
|
||||
FA-1: Before ev. Fock matrices ...
|
||||
FA-3: After ev. Fock matrices ...
|
||||
0.40000 2.03746E-02 x= 0.0000 0.0000 -2.3979 0.0000 0.0000 0.3040 0.0000 0.0000 2.0939
|
||||
2.17675E-02 dx= 0.0000 0.0000 0.7736 0.0000 0.0000 -0.6129 0.0000 0.0000 -0.1607
|
||||
save file, system command= cp ./h3.movecs ./h3.movecs.P00.40
|
||||
save file, system command= cp ./h3.hess ./h3.hess.P00.40
|
||||
Symmetry group is C4V
|
||||
0.45000 1.94780E-02 x= 0.0000 0.0000 -2.4319 0.0000 0.0000 0.3253 0.0000 0.0000 2.1066
|
||||
2.16406E-02 dx= 0.0000 0.0000 0.7673 0.0000 0.0000 -0.6254 0.0000 0.0000 -0.1419
|
||||
FA-1: Before ev. Fock matrices ...
|
||||
FA-3: After ev. Fock matrices ...
|
||||
0.45000 1.92988E-02 x= 0.0000 0.0000 -2.4371 0.0000 0.0000 0.3334 0.0000 0.0000 2.1037
|
||||
2.12644E-02 dx= 0.0000 0.0000 0.7931 0.0000 0.0000 -0.5646 0.0000 0.0000 -0.2286
|
||||
save file, system command= cp ./h3.movecs ./h3.movecs.P00.45
|
||||
save file, system command= cp ./h3.hess ./h3.hess.P00.45
|
||||
Symmetry group is C4V
|
||||
0.50000 1.84218E-02 x= 0.0000 0.0000 -2.4715 0.0000 0.0000 0.3528 0.0000 0.0000 2.1186
|
||||
2.10279E-02 dx= 0.0000 0.0000 0.7827 0.0000 0.0000 -0.5927 0.0000 0.0000 -0.1900
|
||||
FA-1: Before ev. Fock matrices ...
|
||||
FA-3: After ev. Fock matrices ...
|
||||
0.50000 1.82496E-02 x= 0.0000 0.0000 -2.4770 0.0000 0.0000 0.3606 0.0000 0.0000 2.1164
|
||||
2.07042E-02 dx= 0.0000 0.0000 0.8036 0.0000 0.0000 -0.5270 0.0000 0.0000 -0.2765
|
||||
save file, system command= cp ./h3.movecs ./h3.movecs.P00.50
|
||||
save file, system command= cp ./h3.hess ./h3.hess.P00.50
|
||||
|
||||
|
|
@ -517,30 +619,30 @@
|
|||
R = reactants, P = products, * = saddle point or starting geometry
|
||||
|
||||
s V x (mass weighted)
|
||||
R -187.14614 0.00000E+00 0.0000 0.0000 -78.2806 0.0000 0.0000 -76.5799 0.0000 0.0000 154.8605
|
||||
P 187.13776 -1.33227E-15 0.0000 0.0000-154.8605 0.0000 0.0000 76.5799 0.0000 0.0000 78.2806
|
||||
R -187.13093 0.00000E+00 0.0000 0.0000 -78.2806 0.0000 0.0000 -76.5799 0.0000 0.0000 154.8605
|
||||
P 187.13093 0.00000E+00 0.0000 0.0000-154.8605 0.0000 0.0000 76.5799 0.0000 0.0000 78.2806
|
||||
* 0.00000 2.70840E-02 0.0000 0.0000 -2.1620 0.0000 0.0000 0.0000 0.0000 0.0000 2.1620
|
||||
|
||||
-0.50000 1.85581E-02 0.0000 0.0000 -2.1094 0.0000 0.0000 -0.3552 0.0000 0.0000 2.4646
|
||||
-0.45000 1.95910E-02 0.0000 0.0000 -2.0964 0.0000 0.0000 -0.3289 0.0000 0.0000 2.4253
|
||||
-0.40000 2.06500E-02 0.0000 0.0000 -2.0872 0.0000 0.0000 -0.2995 0.0000 0.0000 2.3867
|
||||
-0.35000 2.17325E-02 0.0000 0.0000 -2.0835 0.0000 0.0000 -0.2663 0.0000 0.0000 2.3498
|
||||
-0.30000 2.28356E-02 0.0000 0.0000 -2.0860 0.0000 0.0000 -0.2298 0.0000 0.0000 2.3158
|
||||
-0.25000 2.39371E-02 0.0000 0.0000 -2.0938 0.0000 0.0000 -0.1912 0.0000 0.0000 2.2850
|
||||
-0.20000 2.49814E-02 0.0000 0.0000 -2.1053 0.0000 0.0000 -0.1516 0.0000 0.0000 2.2569
|
||||
-0.15000 2.58879E-02 0.0000 0.0000 -2.1194 0.0000 0.0000 -0.1116 0.0000 0.0000 2.2311
|
||||
-0.10000 2.65702E-02 0.0000 0.0000 -2.1341 0.0000 0.0000 -0.0721 0.0000 0.0000 2.2062
|
||||
-0.05000 2.69417E-02 0.0000 0.0000 -2.1050 0.0000 0.0000 -0.0157 0.0000 0.0000 2.1961
|
||||
0.05000 2.69417E-02 0.0000 0.0000 -2.1458 0.0000 0.0000 0.0660 0.0000 0.0000 2.1553
|
||||
0.10000 2.65092E-02 0.0000 0.0000 -2.1995 0.0000 0.0000 0.0776 0.0000 0.0000 2.1219
|
||||
0.15000 2.58170E-02 0.0000 0.0000 -2.2241 0.0000 0.0000 0.1172 0.0000 0.0000 2.1069
|
||||
0.20000 2.49185E-02 0.0000 0.0000 -2.2526 0.0000 0.0000 0.1562 0.0000 0.0000 2.0964
|
||||
0.25000 2.38871E-02 0.0000 0.0000 -2.2842 0.0000 0.0000 0.1942 0.0000 0.0000 2.0900
|
||||
0.30000 2.27886E-02 0.0000 0.0000 -2.3184 0.0000 0.0000 0.2304 0.0000 0.0000 2.0881
|
||||
0.35000 2.16711E-02 0.0000 0.0000 -2.3549 0.0000 0.0000 0.2643 0.0000 0.0000 2.0906
|
||||
0.40000 2.05630E-02 0.0000 0.0000 -2.3929 0.0000 0.0000 0.2959 0.0000 0.0000 2.0970
|
||||
0.45000 1.94780E-02 0.0000 0.0000 -2.4319 0.0000 0.0000 0.3253 0.0000 0.0000 2.1066
|
||||
0.50000 1.84218E-02 0.0000 0.0000 -2.4715 0.0000 0.0000 0.3528 0.0000 0.0000 2.1186
|
||||
-0.50000 1.82496E-02 0.0000 0.0000 -2.1164 0.0000 0.0000 -0.3606 0.0000 0.0000 2.4770
|
||||
-0.45000 1.92988E-02 0.0000 0.0000 -2.1037 0.0000 0.0000 -0.3334 0.0000 0.0000 2.4371
|
||||
-0.40000 2.03746E-02 0.0000 0.0000 -2.0939 0.0000 0.0000 -0.3040 0.0000 0.0000 2.3979
|
||||
-0.35000 2.14736E-02 0.0000 0.0000 -2.0879 0.0000 0.0000 -0.2721 0.0000 0.0000 2.3599
|
||||
-0.30000 2.25883E-02 0.0000 0.0000 -2.0866 0.0000 0.0000 -0.2374 0.0000 0.0000 2.3240
|
||||
-0.25000 2.36969E-02 0.0000 0.0000 -2.0902 0.0000 0.0000 -0.2003 0.0000 0.0000 2.2906
|
||||
-0.20000 2.47546E-02 0.0000 0.0000 -2.0984 0.0000 0.0000 -0.1616 0.0000 0.0000 2.2600
|
||||
-0.15000 2.56943E-02 0.0000 0.0000 -2.1103 0.0000 0.0000 -0.1219 0.0000 0.0000 2.2322
|
||||
-0.10000 2.64389E-02 0.0000 0.0000 -2.1252 0.0000 0.0000 -0.0815 0.0000 0.0000 2.2067
|
||||
-0.05000 2.69183E-02 0.0000 0.0000 -2.1426 0.0000 0.0000 -0.0408 0.0000 0.0000 2.1834
|
||||
0.05000 2.69183E-02 0.0000 0.0000 -2.1834 0.0000 0.0000 0.0408 0.0000 0.0000 2.1426
|
||||
0.10000 2.64389E-02 0.0000 0.0000 -2.2067 0.0000 0.0000 0.0815 0.0000 0.0000 2.1252
|
||||
0.15000 2.56943E-02 0.0000 0.0000 -2.2322 0.0000 0.0000 0.1219 0.0000 0.0000 2.1103
|
||||
0.20000 2.47546E-02 0.0000 0.0000 -2.2600 0.0000 0.0000 0.1616 0.0000 0.0000 2.0984
|
||||
0.25000 2.36969E-02 0.0000 0.0000 -2.2906 0.0000 0.0000 0.2003 0.0000 0.0000 2.0902
|
||||
0.30000 2.25883E-02 0.0000 0.0000 -2.3240 0.0000 0.0000 0.2374 0.0000 0.0000 2.0866
|
||||
0.35000 2.14736E-02 0.0000 0.0000 -2.3599 0.0000 0.0000 0.2721 0.0000 0.0000 2.0879
|
||||
0.40000 2.03746E-02 0.0000 0.0000 -2.3979 0.0000 0.0000 0.3040 0.0000 0.0000 2.0939
|
||||
0.45000 1.92988E-02 0.0000 0.0000 -2.4371 0.0000 0.0000 0.3334 0.0000 0.0000 2.1037
|
||||
0.50000 1.82496E-02 0.0000 0.0000 -2.4770 0.0000 0.0000 0.3606 0.0000 0.0000 2.1164
|
||||
|
||||
|
||||
Summary of MEP data
|
||||
|
|
@ -549,61 +651,58 @@
|
|||
Cartesian coordinates, x
|
||||
|
||||
s (au) V (kcal/mol) x (Angstroms)
|
||||
R -187.14614 0.00000E+00
|
||||
P 187.13776 -8.36011E-13
|
||||
R -187.13093 0.00000E+00
|
||||
P 187.13093 0.00000E+00
|
||||
* 0.00000 1.69954E+01 0.0000 0.0000 -0.9342 0.0000 0.0000 0.0000 0.0000 0.0000 0.9342
|
||||
-0.50000 1.16454E+01 0.0000 0.0000 -0.9114 0.0000 0.0000 -0.1535 0.0000 0.0000 1.0649
|
||||
-0.45000 1.22935E+01 0.0000 0.0000 -0.9058 0.0000 0.0000 -0.1421 0.0000 0.0000 1.0479
|
||||
-0.40000 1.29581E+01 0.0000 0.0000 -0.9018 0.0000 0.0000 -0.1294 0.0000 0.0000 1.0312
|
||||
-0.35000 1.36373E+01 0.0000 0.0000 -0.9002 0.0000 0.0000 -0.1151 0.0000 0.0000 1.0153
|
||||
-0.30000 1.43295E+01 0.0000 0.0000 -0.9013 0.0000 0.0000 -0.0993 0.0000 0.0000 1.0006
|
||||
-0.25000 1.50208E+01 0.0000 0.0000 -0.9047 0.0000 0.0000 -0.0826 0.0000 0.0000 0.9873
|
||||
-0.20000 1.56761E+01 0.0000 0.0000 -0.9097 0.0000 0.0000 -0.0655 0.0000 0.0000 0.9752
|
||||
-0.15000 1.62449E+01 0.0000 0.0000 -0.9158 0.0000 0.0000 -0.0482 0.0000 0.0000 0.9640
|
||||
-0.10000 1.66731E+01 0.0000 0.0000 -0.9221 0.0000 0.0000 -0.0312 0.0000 0.0000 0.9533
|
||||
-0.05000 1.69062E+01 0.0000 0.0000 -0.9095 0.0000 0.0000 -0.0068 0.0000 0.0000 0.9489
|
||||
0.05000 1.69062E+01 0.0000 0.0000 -0.9272 0.0000 0.0000 0.0285 0.0000 0.0000 0.9313
|
||||
0.10000 1.66348E+01 0.0000 0.0000 -0.9503 0.0000 0.0000 0.0335 0.0000 0.0000 0.9168
|
||||
0.15000 1.62004E+01 0.0000 0.0000 -0.9610 0.0000 0.0000 0.0506 0.0000 0.0000 0.9103
|
||||
0.20000 1.56366E+01 0.0000 0.0000 -0.9733 0.0000 0.0000 0.0675 0.0000 0.0000 0.9058
|
||||
0.25000 1.49894E+01 0.0000 0.0000 -0.9869 0.0000 0.0000 0.0839 0.0000 0.0000 0.9030
|
||||
0.30000 1.43001E+01 0.0000 0.0000 -1.0017 0.0000 0.0000 0.0995 0.0000 0.0000 0.9022
|
||||
0.35000 1.35988E+01 0.0000 0.0000 -1.0175 0.0000 0.0000 0.1142 0.0000 0.0000 0.9033
|
||||
0.40000 1.29035E+01 0.0000 0.0000 -1.0339 0.0000 0.0000 0.1278 0.0000 0.0000 0.9061
|
||||
0.45000 1.22226E+01 0.0000 0.0000 -1.0508 0.0000 0.0000 0.1405 0.0000 0.0000 0.9102
|
||||
0.50000 1.15598E+01 0.0000 0.0000 -1.0679 0.0000 0.0000 0.1525 0.0000 0.0000 0.9154
|
||||
-0.50000 1.14518E+01 0.0000 0.0000 -0.9145 0.0000 0.0000 -0.1558 0.0000 0.0000 1.0703
|
||||
-0.45000 1.21102E+01 0.0000 0.0000 -0.9090 0.0000 0.0000 -0.1440 0.0000 0.0000 1.0530
|
||||
-0.40000 1.27852E+01 0.0000 0.0000 -0.9047 0.0000 0.0000 -0.1314 0.0000 0.0000 1.0361
|
||||
-0.35000 1.34749E+01 0.0000 0.0000 -0.9021 0.0000 0.0000 -0.1175 0.0000 0.0000 1.0197
|
||||
-0.30000 1.41744E+01 0.0000 0.0000 -0.9016 0.0000 0.0000 -0.1026 0.0000 0.0000 1.0041
|
||||
-0.25000 1.48700E+01 0.0000 0.0000 -0.9031 0.0000 0.0000 -0.0866 0.0000 0.0000 0.9897
|
||||
-0.20000 1.55337E+01 0.0000 0.0000 -0.9067 0.0000 0.0000 -0.0698 0.0000 0.0000 0.9765
|
||||
-0.15000 1.61234E+01 0.0000 0.0000 -0.9118 0.0000 0.0000 -0.0527 0.0000 0.0000 0.9645
|
||||
-0.10000 1.65907E+01 0.0000 0.0000 -0.9183 0.0000 0.0000 -0.0352 0.0000 0.0000 0.9535
|
||||
-0.05000 1.68915E+01 0.0000 0.0000 -0.9258 0.0000 0.0000 -0.0176 0.0000 0.0000 0.9434
|
||||
0.05000 1.68915E+01 0.0000 0.0000 -0.9434 0.0000 0.0000 0.0176 0.0000 0.0000 0.9258
|
||||
0.10000 1.65907E+01 0.0000 0.0000 -0.9535 0.0000 0.0000 0.0352 0.0000 0.0000 0.9183
|
||||
0.15000 1.61234E+01 0.0000 0.0000 -0.9645 0.0000 0.0000 0.0527 0.0000 0.0000 0.9118
|
||||
0.20000 1.55337E+01 0.0000 0.0000 -0.9765 0.0000 0.0000 0.0698 0.0000 0.0000 0.9067
|
||||
0.25000 1.48700E+01 0.0000 0.0000 -0.9897 0.0000 0.0000 0.0866 0.0000 0.0000 0.9031
|
||||
0.30000 1.41744E+01 0.0000 0.0000 -1.0041 0.0000 0.0000 0.1026 0.0000 0.0000 0.9016
|
||||
0.35000 1.34749E+01 0.0000 0.0000 -1.0197 0.0000 0.0000 0.1175 0.0000 0.0000 0.9021
|
||||
0.40000 1.27852E+01 0.0000 0.0000 -1.0361 0.0000 0.0000 0.1314 0.0000 0.0000 0.9047
|
||||
0.45000 1.21102E+01 0.0000 0.0000 -1.0530 0.0000 0.0000 0.1440 0.0000 0.0000 0.9090
|
||||
0.50000 1.14518E+01 0.0000 0.0000 -1.0703 0.0000 0.0000 0.1558 0.0000 0.0000 0.9145
|
||||
|
||||
|
||||
Frequencies
|
||||
|
||||
s (au) frequencies (cm^-1)
|
||||
R -187.14614 4657.16
|
||||
P 187.13776 4657.16
|
||||
* 0.00000 2054.91 1121.41 1121.41 -2292.04
|
||||
R -187.13093 4657.16
|
||||
P 187.13093 4657.16
|
||||
* 0.00000 2054.92 1121.41 1121.41 -2292.10
|
||||
|
||||
-0.50000 12110.94 1174.42 1174.42
|
||||
-0.45000 11798.16 1340.61 1340.61
|
||||
-0.40000 11351.39 1578.28 1578.28
|
||||
-0.35000 10722.15 1867.64 1867.64
|
||||
-0.30000 9920.16 2138.28 2138.28
|
||||
-0.25000 9001.49 2332.95 2332.95
|
||||
-0.20000 8033.62 2430.39 2430.39
|
||||
-0.15000 7089.51 2431.13 2431.13
|
||||
-0.10000 6260.60 2341.66 -2401.50
|
||||
-0.05000 5923.87 2110.56 -2567.74
|
||||
0.05000 4866.34 1678.80 -3125.81
|
||||
0.10000 4539.38 1490.89 -3253.49
|
||||
0.15000 4370.71 1266.28 -3143.40
|
||||
0.20000 4268.29 1108.06 -2882.55
|
||||
0.25000 4215.77 -1237.32 -2479.43
|
||||
0.30000 4195.20 -1388.36 -1945.26
|
||||
0.35000 4193.56 -1483.92 -1483.92
|
||||
0.40000 4203.24 -1537.73 -1537.73
|
||||
0.45000 4220.10 -1562.40 -1562.40
|
||||
0.50000 4242.17 1813.48 -1567.30
|
||||
-0.50000 3916.30 578.10 578.10
|
||||
-0.45000 3761.97 645.15 645.15
|
||||
-0.40000 3560.02 721.63 721.63
|
||||
-0.35000 3304.03 804.68 804.68
|
||||
-0.30000 3009.79 887.84 887.84
|
||||
-0.25000 2717.57 963.02 963.02
|
||||
-0.20000 2467.55 1024.21 1024.21
|
||||
-0.15000 2278.61 1069.33 1069.33
|
||||
-0.10000 2151.08 1099.26 1099.26
|
||||
-0.05000 2078.42 1116.04 1116.04
|
||||
0.05000 2078.42 1116.04 1116.04
|
||||
0.10000 2151.08 1099.26 1099.26
|
||||
0.15000 2278.61 1069.33 1069.33
|
||||
0.20000 2467.55 1024.21 1024.21
|
||||
0.25000 2717.57 963.02 963.02
|
||||
0.30000 3009.79 887.84 887.84
|
||||
0.35000 3304.03 804.68 804.68
|
||||
0.40000 3560.02 721.63 721.63
|
||||
0.45000 3761.97 645.15 645.15
|
||||
0.50000 3916.30 578.09 578.09
|
||||
drdy_NWChem has finished correctly, bye !
|
||||
|
||||
Task times cpu: 176.2s wall: 196.5s
|
||||
Note: IEEE floating-point exception flags raised:
|
||||
Inexact; Underflow;
|
||||
See the Numerical Computation Guide, ieee_flags(3M)
|
||||
Task times cpu: 3.4s wall: 11.1s
|
||||
|
|
|
|||
Loading…
Add table
Add a link
Reference in a new issue