mirror of
https://github.com/nwchemgit/nwchem.git
synced 2026-07-28 06:05:44 -04:00
7d290b98cb
All input files now have the "echo" directive. Also where necessary the baselines have been updated upto and including br2_dk.out. There is more to follow...
610 lines
23 KiB
Text
610 lines
23 KiB
Text
argument 1 = testtab.nw
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============================== echo of input deck ==============================
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echo
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start tabby
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geometry
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symmetry c2v
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o 0.00000000 0.00000000 0.08635745
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h 0.00000000 0.78051767 0.65682127
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end
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basis
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o library 3-21g
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h library 3-21g
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end
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task scf gradient
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================================================================================
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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) 1994-2010
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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 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 = arcen
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program = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../bin/LINUX64/nwchem
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date = Mon Oct 25 15:21:46 2010
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compiled = Mon_Oct_25_14:31:37_2010
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source = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev
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nwchem branch = Development
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input = testtab.nw
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prefix = tabby.
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data base = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/tabby.db
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status = startup
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nproc = 4
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time left = -1s
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Memory information
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------------------
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heap = 16384001 doubles = 125.0 Mbytes
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stack = 16384001 doubles = 125.0 Mbytes
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global = 32768000 doubles = 250.0 Mbytes (distinct from heap & stack)
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total = 65536002 doubles = 500.0 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 = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir
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0 scratch = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir
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NWChem Input Module
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-------------------
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Scaling coordinates for geometry "geometry" by 1.889725989
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(inverse scale = 0.529177249)
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Turning off AUTOSYM since
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SYMMETRY directive was detected!
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------
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auto-z
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------
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Geometry "geometry" -> ""
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-------------------------
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Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
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No. Tag Charge X Y Z
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---- ---------------- ---------- -------------- -------------- --------------
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1 o 8.0000 0.00000000 0.00000000 -0.11409276
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2 h 1.0000 0.00000000 0.78051767 0.45637106
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3 h 1.0000 0.00000000 -0.78051767 0.45637106
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Atomic Mass
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-----------
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o 15.994910
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h 1.007825
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Effective nuclear repulsion energy (a.u.) 9.0968856740
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Nuclear Dipole moment (a.u.)
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----------------------------
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X Y Z
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---------------- ---------------- ----------------
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0.0000000000 0.0000000000 0.0000000000
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Symmetry information
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--------------------
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Group name C2v
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Group number 16
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Group order 4
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No. of unique centers 2
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Symmetry unique atoms
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1 2
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Z-matrix (autoz)
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--------
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Units are Angstrom for bonds and degrees for angles
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Type Name I J K L M Value
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----------- -------- ----- ----- ----- ----- ----- ----------
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1 Stretch 1 2 0.96677
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2 Stretch 1 3 0.96677
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3 Bend 2 1 3 107.67544
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XYZ format geometry
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-------------------
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3
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geometry
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o 0.00000000 0.00000000 -0.11409276
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h 0.00000000 0.78051767 0.45637106
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h 0.00000000 -0.78051767 0.45637106
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==============================================================================
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internuclear distances
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------------------------------------------------------------------------------
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center one | center two | atomic units | angstroms
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------------------------------------------------------------------------------
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2 h | 1 o | 1.82692 | 0.96677
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3 h | 1 o | 1.82692 | 0.96677
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------------------------------------------------------------------------------
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number of included internuclear distances: 2
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==============================================================================
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==============================================================================
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internuclear angles
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------------------------------------------------------------------------------
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center 1 | center 2 | center 3 | degrees
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------------------------------------------------------------------------------
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2 h | 1 o | 3 h | 107.68
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------------------------------------------------------------------------------
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number of included internuclear angles: 1
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==============================================================================
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library name resolved from: .nwchemrc
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library file name is: </home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/basis/libraries/>
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Basis "ao basis" -> "" (cartesian)
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-----
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o (Oxygen)
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----------
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Exponent Coefficients
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-------------- ---------------------------------------------------------
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1 S 3.22037000E+02 0.059239
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1 S 4.84308000E+01 0.351500
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1 S 1.04206000E+01 0.707658
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2 S 7.40294000E+00 -0.404453
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2 S 1.57620000E+00 1.221560
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3 P 7.40294000E+00 0.244586
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3 P 1.57620000E+00 0.853955
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4 S 3.73684000E-01 1.000000
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5 P 3.73684000E-01 1.000000
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h (Hydrogen)
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------------
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Exponent Coefficients
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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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------------------------------------------------------------------------------
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Tag Description Shells Functions and Types
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---------------- ------------------------------ ------ ---------------------
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o 3-21g 5 9 3s2p
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h 3-21g 2 2 2s
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NWChem SCF Module
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-----------------
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ao basis = "ao basis"
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functions = 13
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atoms = 3
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closed shells = 5
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open shells = 0
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charge = 0.00
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wavefunction = RHF
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input vectors = atomic
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output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/tabby.movecs
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use symmetry = T
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symmetry adapt = T
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Summary of "ao basis" -> "ao basis" (cartesian)
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------------------------------------------------------------------------------
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Tag Description Shells Functions and Types
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---------------- ------------------------------ ------ ---------------------
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o 3-21g 5 9 3s2p
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h 3-21g 2 2 2s
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Symmetry analysis of basis
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--------------------------
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a1 7
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a2 0
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b1 2
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b2 4
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Forming initial guess at 0.0s
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Superposition of Atomic Density Guess
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-------------------------------------
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Sum of atomic energies: -75.36108718
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Non-variational initial energy
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------------------------------
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Total energy = -75.514434
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1-e energy = -121.303908
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2-e energy = 36.692588
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HOMO = -0.434735
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LUMO = 0.159603
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Symmetry analysis of molecular orbitals - initial
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-------------------------------------------------
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Numbering of irreducible representations:
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1 a1 2 a2 3 b1 4 b2
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Orbital symmetries:
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1 a1 2 a1 3 b2 4 a1 5 b1
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6 a1 7 b2 8 b2 9 a1 10 b1
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11 a1 12 b2 13 a1
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Starting SCF solution at 0.1s
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----------------------------------------------
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Quadratically convergent ROHF
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Convergence threshold : 1.000E-04
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Maximum no. of iterations : 30
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Final Fock-matrix accuracy: 1.000E-07
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----------------------------------------------
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#quartets = 6.670D+02 #integrals = 1.513D+03 #direct = 0.0% #cached =100.0%
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Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/tabby.aoints.0
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Record size in doubles = 65536 No. of integs per rec = 43688
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Max. records in memory = 2 Max. records in file = 20851
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No. of bits per label = 8 No. of bits per value = 64
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File balance: exchanges= 0 moved= 0 time= 0.0
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iter energy gnorm gmax time
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----- ------------------- --------- --------- --------
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1 -75.5507716122 7.98D-01 3.78D-01 0.0
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2 -75.5831487452 2.14D-01 1.23D-01 0.0
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3 -75.5858875632 3.00D-02 2.03D-02 0.1
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4 -75.5859597222 1.02D-04 4.47D-05 0.1
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5 -75.5859597227 3.90D-06 2.80D-06 0.1
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Final RHF results
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------------------
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Total SCF energy = -75.585959722742
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One-electron energy = -122.484284439185
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Two-electron energy = 37.801439042447
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Nuclear repulsion energy = 9.096885673997
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Time for solution = 0.0s
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Symmetry analysis of molecular orbitals - final
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-----------------------------------------------
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Numbering of irreducible representations:
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1 a1 2 a2 3 b1 4 b2
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Orbital symmetries:
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1 a1 2 a1 3 b2 4 a1 5 b1
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6 a1 7 b2 8 b2 9 a1 10 b1
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11 a1 12 b2 13 a1
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Final eigenvalues
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-----------------
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1
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1 -20.4272
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2 -1.3209
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3 -0.6855
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4 -0.5298
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5 -0.4772
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6 0.2610
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7 0.3603
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8 1.2066
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9 1.2766
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10 1.7840
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11 1.8634
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12 2.0248
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13 3.1033
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ROHF Final Molecular Orbital Analysis
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-------------------------------------
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Vector 2 Occ=2.000000D+00 E=-1.320926D+00 Symmetry=a1
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MO Center= 2.6D-17, -1.7D-16, 7.0D-02, r^2= 5.1D-01
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Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
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----- ------------ --------------- ----- ------------ ---------------
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6 0.709734 1 O s 1 -0.229782 1 O s
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2 0.218021 1 O s
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Vector 3 Occ=2.000000D+00 E=-6.854720D-01 Symmetry=b2
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MO Center= -6.0D-31, 4.9D-16, 1.1D-01, r^2= 8.2D-01
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Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
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----- ------------ --------------- ----- ------------ ---------------
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4 0.395875 1 O py 8 0.369711 1 O py
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10 0.232257 2 H s 12 -0.232257 3 H s
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13 -0.182123 3 H s 11 0.182123 2 H s
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Vector 4 Occ=2.000000D+00 E=-5.298298D-01 Symmetry=a1
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MO Center= 1.0D-18, -9.9D-16, -2.0D-01, r^2= 6.5D-01
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Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
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----- ------------ --------------- ----- ------------ ---------------
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9 0.514877 1 O pz 5 0.444492 1 O pz
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6 -0.393886 1 O s
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Vector 5 Occ=2.000000D+00 E=-4.772321D-01 Symmetry=b1
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MO Center= -6.1D-17, 5.2D-32, -1.1D-01, r^2= 5.4D-01
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Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
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----- ------------ --------------- ----- ------------ ---------------
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7 0.632331 1 O px 3 0.521050 1 O px
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Vector 6 Occ=0.000000D+00 E= 2.610397D-01 Symmetry=a1
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MO Center= -2.0D-18, 1.0D-15, 5.5D-01, r^2= 2.1D+00
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Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
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----- ------------ --------------- ----- ------------ ---------------
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6 1.041087 1 O s 11 -0.860322 2 H s
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13 -0.860322 3 H s 9 0.458502 1 O pz
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5 0.207800 1 O pz
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Vector 7 Occ=0.000000D+00 E= 3.602938D-01 Symmetry=b2
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MO Center= -8.6D-32, -4.4D-16, 5.0D-01, r^2= 2.3D+00
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Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
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----- ------------ --------------- ----- ------------ ---------------
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13 1.155618 3 H s 11 -1.155618 2 H s
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8 0.777869 1 O py 4 0.304030 1 O py
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Vector 8 Occ=0.000000D+00 E= 1.206565D+00 Symmetry=b2
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MO Center= 3.9D-33, 2.9D-16, 2.6D-01, r^2= 1.5D+00
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Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
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----- ------------ --------------- ----- ------------ ---------------
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10 0.967437 2 H s 12 -0.967437 3 H s
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11 -0.681808 2 H s 13 0.681808 3 H s
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8 -0.437183 1 O py 4 -0.199430 1 O py
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Vector 9 Occ=0.000000D+00 E= 1.276578D+00 Symmetry=a1
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MO Center= 2.0D-17, -3.0D-16, 4.8D-01, r^2= 1.1D+00
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Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
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----- ------------ --------------- ----- ------------ ---------------
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12 0.975522 3 H s 10 0.975522 2 H s
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13 -0.499280 3 H s 11 -0.499280 2 H s
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9 -0.285322 1 O pz 5 -0.253625 1 O pz
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Vector 10 Occ=0.000000D+00 E= 1.783966D+00 Symmetry=b1
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MO Center= 5.1D-17, -5.7D-33, -1.1D-01, r^2= 7.2D-01
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Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
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----- ------------ --------------- ----- ------------ ---------------
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3 1.029395 1 O px 7 -0.965041 1 O px
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Vector 11 Occ=0.000000D+00 E= 1.863381D+00 Symmetry=a1
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MO Center= -3.5D-17, -5.6D-17, -2.7D-01, r^2= 7.2D-01
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Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
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----- ------------ --------------- ----- ------------ ---------------
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9 1.132116 1 O pz 5 -1.015427 1 O pz
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10 -0.237227 2 H s 12 -0.237227 3 H s
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6 0.159814 1 O s
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Vector 12 Occ=0.000000D+00 E= 2.024797D+00 Symmetry=b2
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MO Center= -1.2D-32, 8.3D-17, -1.7D-01, r^2= 8.7D-01
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Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
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----- ------------ --------------- ----- ------------ ---------------
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8 1.414256 1 O py 4 -1.066050 1 O py
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11 -0.485585 2 H s 13 0.485585 3 H s
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12 0.164949 3 H s 10 -0.164949 2 H s
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Vector 13 Occ=0.000000D+00 E= 3.103253D+00 Symmetry=a1
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MO Center= -3.8D-19, -6.9D-18, 6.0D-02, r^2= 7.4D-01
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Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
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----- ------------ --------------- ----- ------------ ---------------
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6 1.968770 1 O s 2 -1.638375 1 O s
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9 0.462512 1 O pz 11 -0.358603 2 H s
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13 -0.358603 3 H s 12 -0.266304 3 H s
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10 -0.266304 2 H s 5 -0.153806 1 O pz
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center of mass
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--------------
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x = 0.00000000 y = 0.00000000 z = -0.09495753
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moments of inertia (a.u.)
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------------------
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6.465376201894 0.000000000000 0.000000000000
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0.000000000000 2.080288605160 0.000000000000
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0.000000000000 0.000000000000 4.385087596735
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Mulliken analysis of the total density
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--------------------------------------
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Atom Charge Shell Charges
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----------- ------ -------------------------------------------------------
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1 O 8 8.73 1.99 0.42 2.11 1.48 2.74
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2 H 1 0.63 0.43 0.20
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3 H 1 0.63 0.43 0.20
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Multipole analysis of the density wrt the origin
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------------------------------------------------
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L x y z total open nuclear
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- - - - ----- ---- -------
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0 0 0 0 0.000000 0.000000 10.000000
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1 1 0 0 0.000000 0.000000 0.000000
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1 0 1 0 0.000000 0.000000 0.000000
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1 0 0 1 0.939311 0.000000 0.000000
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2 2 0 0 -5.084072 0.000000 0.000000
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2 1 1 0 0.000000 0.000000 0.000000
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2 1 0 1 0.000000 0.000000 0.000000
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2 0 2 0 -2.953061 0.000000 4.351041
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2 0 1 1 0.000000 0.000000 0.000000
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2 0 0 2 -4.373284 0.000000 1.859404
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Parallel integral file used 4 records with 0 large values
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NWChem Gradients Module
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-----------------------
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wavefunction = RHF
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Using symmetry
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RHF ENERGY GRADIENTS
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atom coordinates gradient
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x y z x y z
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1 o 0.000000 0.000000 -0.215604 0.000000 0.000000 -0.000124
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2 h 0.000000 1.474965 0.862416 0.000000 0.000080 0.000062
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3 h 0.000000 -1.474965 0.862416 0.000000 -0.000080 0.000062
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----------------------------------------
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| Time | 1-e(secs) | 2-e(secs) |
|
|
----------------------------------------
|
|
| CPU | 0.00 | 0.00 |
|
|
----------------------------------------
|
|
| WALL | 0.00 | 0.00 |
|
|
----------------------------------------
|
|
|
|
Task times cpu: 0.1s wall: 0.1s
|
|
Summary of allocated global arrays
|
|
-----------------------------------
|
|
No active global arrays
|
|
|
|
|
|
|
|
GA Statistics for process 0
|
|
------------------------------
|
|
|
|
create destroy get put acc scatter gather read&inc
|
|
calls: 293 293 1434 561 803 0 0 94
|
|
number of processes/call 1.22e+00 1.24e+00 1.11e+00 0.00e+00 0.00e+00
|
|
bytes total: 4.30e+05 1.62e+05 6.51e+04 0.00e+00 0.00e+00 7.52e+02
|
|
bytes remote: 4.41e+04 2.23e+04 1.54e+04 0.00e+00 0.00e+00 0.00e+00
|
|
Max memory consumed for GA by this process: 14968 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 19 29
|
|
current total bytes 0 0
|
|
maximum total bytes 1056320 22509192
|
|
maximum total K-bytes 1057 22510
|
|
maximum total M-bytes 2 23
|
|
|
|
|
|
NWChem Input Module
|
|
-------------------
|
|
|
|
|
|
|
|
|
|
|
|
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 & CONTRIBUTORS
|
|
----------------------
|
|
E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma,
|
|
M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond,
|
|
J. Autschbach, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan,
|
|
R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, J. Nieplocha,
|
|
V. Tipparaju, M. Krishnan, 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. Kendall, J. A. Nichols, K. Tsemekhman, 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, L. Pollack, M. Rosing, G. Sandrone,
|
|
M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang.
|
|
|
|
Total times cpu: 0.1s wall: 0.2s
|