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test case that transits from the cg solver to trad diagn
This commit is contained in:
Niri Govind
parent
ef1877c20a
commit
1fa4d08a77
2 changed files with 819 additions and 0 deletions
23
QA/tests/h2o_cg_to_diag/h2o_cg_to_diag.nw
Normal file
23
QA/tests/h2o_cg_to_diag/h2o_cg_to_diag.nw
Normal file
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@ -0,0 +1,23 @@
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echo
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start h2o_cg_to_diag
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memory global 40 mb stack 23 mb heap 5 mb
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geometry units au
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O 0 0 0
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H 0 1.430 -1.107
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H 0 -1.430 -1.107
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end
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basis
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O library 6-31g*
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H library 6-31g*
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end
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dft
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cgmin
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iterations 5
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convergence nr 0.0
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end
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task dft
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796
QA/tests/h2o_cg_to_diag/h2o_cg_to_diag.out
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796
QA/tests/h2o_cg_to_diag/h2o_cg_to_diag.out
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@ -0,0 +1,796 @@
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argument 1 = h2o_cg_to_diag.nw
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============================== echo of input deck ==============================
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echo
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start h2o_cg_to_diag
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memory global 40 mb stack 23 mb heap 5 mb
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geometry units au
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O 0 0 0
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H 0 1.430 -1.107
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H 0 -1.430 -1.107
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end
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basis
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O library 6-31g*
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H library 6-31g*
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end
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dft
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cgmin
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iterations 5
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convergence nr 0.0
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end
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task dft
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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 = orion
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program = ../../../bin/LINUX64/nwchem
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date = Wed Jan 12 11:08:58 2011
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compiled = Wed_Jan_12_10:20:28_2011
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source = /home/niri/nwchem/nwchem
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nwchem branch = Development
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input = h2o_cg_to_diag.nw
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prefix = h2o_cg_to_diag.
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data base = ./h2o_cg_to_diag.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 = 655361 doubles = 5.0 Mbytes
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stack = 3014657 doubles = 23.0 Mbytes
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global = 5242880 doubles = 40.0 Mbytes (distinct from heap & stack)
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total = 8912898 doubles = 68.0 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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C2V symmetry 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 a.u. (scale by 1.000000000 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 0.22140000
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2 H 1.0000 -1.43000000 0.00000000 -0.88560000
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3 H 1.0000 1.43000000 0.00000000 -0.88560000
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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.) 9.1971984402
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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 0.95697
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2 Stretch 1 3 0.95697
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3 Bend 2 1 3 104.51124
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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 0.11715984
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H -0.75672347 0.00000000 -0.46863937
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H 0.75672347 0.00000000 -0.46863937
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==============================================================================
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internuclear distances
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------------------------------------------------------------------------------
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center one | center two | atomic units | a.u.
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------------------------------------------------------------------------------
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2 H | 1 O | 1.80841 | 1.80841
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3 H | 1 O | 1.80841 | 1.80841
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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 | 104.51
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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: environment
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library file name is: </home/niri/nwchem/nwchem/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 5.48467170E+03 0.001831
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1 S 8.25234950E+02 0.013950
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1 S 1.88046960E+02 0.068445
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1 S 5.29645000E+01 0.232714
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1 S 1.68975700E+01 0.470193
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1 S 5.79963530E+00 0.358521
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2 S 1.55396160E+01 -0.110778
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2 S 3.59993360E+00 -0.148026
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2 S 1.01376180E+00 1.130767
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3 P 1.55396160E+01 0.070874
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3 P 3.59993360E+00 0.339753
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3 P 1.01376180E+00 0.727159
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4 S 2.70005800E-01 1.000000
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5 P 2.70005800E-01 1.000000
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6 D 8.00000000E-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 1.87311370E+01 0.033495
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1 S 2.82539370E+00 0.234727
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1 S 6.40121700E-01 0.813757
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2 S 1.61277800E-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 6-31g* 6 15 3s2p1d
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H 6-31g* 2 2 2s
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NWChem DFT Module
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-----------------
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Caching 1-el integrals
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General Information
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-------------------
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SCF calculation type: DFT
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Wavefunction type: closed shell.
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No. of atoms : 3
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No. of electrons : 10
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Alpha electrons : 5
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Beta electrons : 5
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Charge : 0
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Spin multiplicity: 1
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Use of symmetry is: on ; symmetry adaption is: on
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Maximum number of iterations: 5
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AO basis - number of functions: 19
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number of shells: 10
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Convergence on energy requested: 1.00D-06
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Convergence on density requested: 1.00D-05
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Convergence on gradient requested: 5.00D-04
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XC Information
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--------------
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Slater Exchange Functional 1.000 local
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VWN V Correlation Functional 1.000 local
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Grid Information
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----------------
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Grid used for XC integration: medium
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Radial quadrature: Mura-Knowles
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Angular quadrature: Lebedev.
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Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
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--- ---------- --------- --------- ---------
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O 0.60 49 5.0 434
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H 0.35 45 6.0 434
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Grid pruning is: on
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Number of quadrature shells: 94
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Spatial weights used: Erf1
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Convergence Information
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-----------------------
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Convergence aids based upon iterative change in
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total energy or number of iterations.
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Levelshifting, if invoked, occurs when the
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HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
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DIIS, if invoked, will attempt to extrapolate
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using up to (NFOCK): 10 stored Fock matrices.
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Damping( 0%) Levelshifting(0.5) DIIS
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--------------- ------------------- ---------------
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dE on: start ASAP start
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dE off: 2 iters 5 iters 5 iters
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Screening Tolerance Information
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-------------------------------
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Density screening/tol_rho: 1.00D-10
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AO Gaussian exp screening on grid/accAOfunc: 14
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CD Gaussian exp screening on grid/accCDfunc: 20
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XC Gaussian exp screening on grid/accXCfunc: 20
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Schwarz screening/accCoul: 1.00D-08
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Superposition of Atomic Density Guess
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-------------------------------------
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Sum of atomic energies: -75.75081731
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Non-variational initial energy
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------------------------------
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Total energy = -75.919952
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1-e energy = -121.737767
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2-e energy = 36.620616
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HOMO = -0.470482
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LUMO = 0.114886
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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 b1 4 a1 5 b2
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6 a1 7 b1 8 b1 9 a1 10 b2
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11 a1 12 b1 13 a1 14 a1 15 a2
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----------------------------------------------
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Quadratically convergent ROHF
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Convergence threshold : 5.000E-04
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Maximum no. of iterations : 5
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Final Fock-matrix accuracy: 1.000E-07
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PCG initial level shift : 5.000
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PCG change shift at maxg : 0.500
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PCG final level shift : 0.000
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NR initial level shift : 0.000
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NR change shift at maxg : 0.000
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NR final level shift : 0.000
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NR enabled at maxg : 0.000
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----------------------------------------------
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#quartets = 1.009D+03 #integrals = 5.756D+03 #direct = 0.0% #cached =100.0%
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Integral file = ./h2o_cg_to_diag.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 = 50970
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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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Grid_pts file = ./h2o_cg_to_diag.gridpts.0
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Record size in doubles = 12289 No. of grid_pts per rec = 3070
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Max. records in memory = 5 Max. recs in file = 271825
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iter energy gnorm gmax time
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----- ------------------- --------- --------- --------
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1 -75.8064262139 1.07D+00 6.05D-01 0.1
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2 -75.8405594074 2.41D-01 1.14D-01 0.1
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3 -75.8440118843 1.13D-01 7.58D-02 0.1
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4 -75.8443201145 1.87D-02 1.30D-02 0.1
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5 -75.8443287761 8.00D-03 5.62D-03 0.1
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|
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Calculation failed to converge
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------------------------------
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|
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|
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Total DFT energy = -75.844328776105
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One electron energy = -123.067053352852
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Coulomb energy = 46.795391068836
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Exchange-Corr. energy = -8.769864932287
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Nuclear repulsion energy = 9.197198440198
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|
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Numeric. integr. density = 10.000001227029
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|
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Total iterative time = 0.1s
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DFT Final Molecular Orbital Analysis
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------------------------------------
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Vector 2 Occ=2.000000D+00 E=-9.036984D-01 Symmetry=a1
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MO Center= 6.1D-16, 4.5D-17, -1.1D-01, 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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2 0.456843 1 O s 6 0.434005 1 O s
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1 -0.208994 1 O s
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Vector 3 Occ=2.000000D+00 E=-4.679405D-01 Symmetry=b1
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MO Center= -5.1D-16, 5.8D-35, -1.0D-01, r^2= 7.8D-01
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Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
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----- ------------ --------------- ----- ------------ ---------------
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3 0.523271 1 O px 7 0.267215 1 O px
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16 -0.232749 2 H s 18 0.232749 3 H s
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||||
|
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Vector 4 Occ=2.000000D+00 E=-3.109286D-01 Symmetry=a1
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MO Center= -5.4D-17, -2.1D-17, 2.2D-01, r^2= 6.8D-01
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Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
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----- ------------ --------------- ----- ------------ ---------------
|
||||
5 0.551687 1 O pz 6 0.421944 1 O s
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||||
9 0.377032 1 O pz 2 0.180043 1 O s
|
||||
|
||||
Vector 5 Occ=2.000000D+00 E=-2.313966D-01 Symmetry=b2
|
||||
MO Center= 1.5D-17, -7.2D-17, 9.5D-02, r^2= 6.0D-01
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||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
4 0.639649 1 O py 8 0.511283 1 O py
|
||||
|
||||
Vector 6 Occ=0.000000D+00 E= 4.295807D-02 Symmetry=a1
|
||||
MO Center= 0.0D+00, 8.0D-17, -6.1D-01, r^2= 2.4D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
6 1.225167 1 O s 17 -0.958199 2 H s
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||||
19 -0.958199 3 H s 9 -0.450794 1 O pz
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||||
5 -0.290368 1 O pz
|
||||
|
||||
Vector 7 Occ=0.000000D+00 E= 1.267204D-01 Symmetry=b1
|
||||
MO Center= 1.0D-15, 1.7D-17, -5.5D-01, r^2= 2.4D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
19 1.267407 3 H s 17 -1.267407 2 H s
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||||
7 -0.737443 1 O px 3 -0.434872 1 O px
|
||||
|
||||
Vector 8 Occ=0.000000D+00 E= 7.441091D-01 Symmetry=b1
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||||
MO Center= 1.6D-15, -4.5D-17, -1.3D-01, r^2= 1.6D+00
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||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
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----- ------------ --------------- ----- ------------ ---------------
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||||
18 0.836529 3 H s 16 -0.836529 2 H s
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||||
19 -0.637567 3 H s 17 0.637567 2 H s
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||||
7 -0.461138 1 O px 12 -0.354848 1 O dxz
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||||
3 -0.153263 1 O px
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||||
|
||||
Vector 9 Occ=0.000000D+00 E= 8.117674D-01 Symmetry=a1
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MO Center= 1.9D-16, 2.1D-16, 1.9D-01, r^2= 1.2D+00
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||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
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----- ------------ --------------- ----- ------------ ---------------
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||||
5 0.873182 1 O pz 9 -0.703731 1 O pz
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||||
18 0.468556 3 H s 16 0.468556 2 H s
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||||
19 -0.396179 3 H s 17 -0.396179 2 H s
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||||
6 -0.301613 1 O s 10 0.191642 1 O dxx
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||||
2 0.153906 1 O s
|
||||
|
||||
Vector 10 Occ=0.000000D+00 E= 8.282445D-01 Symmetry=b2
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MO Center= -3.2D-17, -4.8D-16, 1.1D-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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||||
8 1.035992 1 O py 4 -0.962724 1 O py
|
||||
|
||||
Vector 11 Occ=0.000000D+00 E= 8.535523D-01 Symmetry=a1
|
||||
MO Center= 2.2D-15, 1.3D-16, -9.5D-02, r^2= 1.6D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
6 1.203870 1 O s 2 -0.773848 1 O s
|
||||
16 0.716160 2 H s 18 0.716160 3 H s
|
||||
9 0.658948 1 O pz 19 -0.527061 3 H s
|
||||
17 -0.527061 2 H s 13 -0.334884 1 O dyy
|
||||
5 -0.265970 1 O pz 15 -0.238929 1 O dzz
|
||||
|
||||
Vector 12 Occ=0.000000D+00 E= 9.990102D-01 Symmetry=b1
|
||||
MO Center= -3.8D-15, 1.5D-31, 7.5D-02, r^2= 1.6D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
7 1.654962 1 O px 17 0.986406 2 H s
|
||||
19 -0.986406 3 H s 3 -0.982174 1 O px
|
||||
|
||||
Vector 13 Occ=0.000000D+00 E= 1.136506D+00 Symmetry=a1
|
||||
MO Center= -7.1D-16, 8.7D-17, -3.6D-01, r^2= 1.5D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
6 3.688592 1 O s 2 -1.498813 1 O s
|
||||
9 -1.063455 1 O pz 17 -0.813583 2 H s
|
||||
19 -0.813583 3 H s 10 -0.662807 1 O dxx
|
||||
15 -0.387465 1 O dzz 5 0.363625 1 O pz
|
||||
18 -0.330665 3 H s 16 -0.330665 2 H s
|
||||
|
||||
Vector 14 Occ=0.000000D+00 E= 1.658729D+00 Symmetry=a1
|
||||
MO Center= 9.1D-18, -8.2D-18, 1.7D-01, r^2= 6.2D-01
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
15 1.010099 1 O dzz 10 -0.579862 1 O dxx
|
||||
13 -0.358459 1 O dyy 6 -0.280340 1 O s
|
||||
9 0.155786 1 O pz
|
||||
|
||||
Vector 15 Occ=0.000000D+00 E= 1.673262D+00 Symmetry=a2
|
||||
MO Center= 2.1D-16, 3.5D-17, 1.2D-01, r^2= 6.1D-01
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
11 1.732051 1 O dxy
|
||||
|
||||
|
||||
Parallel integral file used 4 records with 0 large values
|
||||
|
||||
|
||||
Loading old vectors from job with title :
|
||||
|
||||
|
||||
|
||||
|
||||
Symmetry analysis of molecular orbitals - initial
|
||||
-------------------------------------------------
|
||||
|
||||
Numbering of irreducible representations:
|
||||
|
||||
1 a1 2 a2 3 b1 4 b2
|
||||
|
||||
Orbital symmetries:
|
||||
|
||||
1 a1 2 a1 3 b1 4 a1 5 b2
|
||||
6 a1 7 b1 8 b1 9 a1 10 b2
|
||||
11 a1 12 b1 13 a1 14 a1 15 a2
|
||||
|
||||
Time after variat. SCF: 0.1
|
||||
Time prior to 1st pass: 0.1
|
||||
|
||||
#quartets = 1.009D+03 #integrals = 5.756D+03 #direct = 0.0% #cached =100.0%
|
||||
|
||||
|
||||
Integral file = ./h2o_cg_to_diag.aoints.0
|
||||
Record size in doubles = 65536 No. of integs per rec = 43688
|
||||
Max. records in memory = 2 Max. records in file = 50968
|
||||
No. of bits per label = 8 No. of bits per value = 64
|
||||
|
||||
|
||||
File balance: exchanges= 0 moved= 0 time= 0.0
|
||||
|
||||
|
||||
Memory utilization after 1st SCF pass:
|
||||
Heap Space remaining (MW): 0.52 522729
|
||||
Stack Space remaining (MW): 3.01 3014440
|
||||
|
||||
convergence iter energy DeltaE RMS-Dens Diis-err time
|
||||
---------------- ----- ----------------- --------- --------- --------- ------
|
||||
d= 0,ls=0.0,diis 1 -75.8443287761 -8.50D+01 1.29D-04 3.20D-05 0.1
|
||||
d= 0,ls=0.0,diis 2 -75.8443293136 -5.38D-07 1.33D-04 1.04D-05 0.2
|
||||
d= 0,ls=0.0,diis 3 -75.8443296326 -3.19D-07 6.60D-05 6.66D-06 0.2
|
||||
d= 0,ls=0.0,diis 4 -75.8443302112 -5.79D-07 4.83D-06 3.00D-08 0.2
|
||||
|
||||
|
||||
Total DFT energy = -75.844330211224
|
||||
One electron energy = -123.070893284829
|
||||
Coulomb energy = 46.799808751952
|
||||
Exchange-Corr. energy = -8.770444118544
|
||||
Nuclear repulsion energy = 9.197198440198
|
||||
|
||||
Numeric. integr. density = 10.000001227727
|
||||
|
||||
Total iterative time = 0.0s
|
||||
|
||||
|
||||
|
||||
DFT Final Molecular Orbital Analysis
|
||||
------------------------------------
|
||||
|
||||
Vector 1 Occ=2.000000D+00 E=-1.859871D+01 Symmetry=a1
|
||||
MO Center= 7.9D-19, 2.8D-20, 1.2D-01, r^2= 1.5D-02
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
1 -0.990631 1 O s
|
||||
|
||||
Vector 2 Occ=2.000000D+00 E=-9.033309D-01 Symmetry=a1
|
||||
MO Center= -1.9D-17, -1.7D-17, -1.1D-01, r^2= 5.1D-01
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
2 -0.457205 1 O s 6 -0.433898 1 O s
|
||||
1 0.209042 1 O s
|
||||
|
||||
Vector 3 Occ=2.000000D+00 E=-4.677018D-01 Symmetry=b1
|
||||
MO Center= 2.8D-17, -9.4D-34, -1.0D-01, r^2= 7.8D-01
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
3 -0.523375 1 O px 7 -0.267060 1 O px
|
||||
16 0.232649 2 H s 18 -0.232649 3 H s
|
||||
|
||||
Vector 4 Occ=2.000000D+00 E=-3.107482D-01 Symmetry=a1
|
||||
MO Center= 3.5D-18, -5.9D-33, 2.2D-01, r^2= 6.8D-01
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
5 0.551698 1 O pz 6 0.422045 1 O s
|
||||
9 0.377061 1 O pz 2 0.179889 1 O s
|
||||
|
||||
Vector 5 Occ=2.000000D+00 E=-2.310770D-01 Symmetry=b2
|
||||
MO Center= -2.3D-17, -4.9D-17, 9.5D-02, r^2= 6.0D-01
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
4 0.639676 1 O py 8 0.511249 1 O py
|
||||
|
||||
Vector 6 Occ=0.000000D+00 E= 4.307031D-02 Symmetry=a1
|
||||
MO Center= -1.1D-15, 3.1D-17, -6.1D-01, r^2= 2.4D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
6 1.225275 1 O s 17 -0.958356 2 H s
|
||||
19 -0.958356 3 H s 9 -0.450994 1 O pz
|
||||
5 -0.290189 1 O pz
|
||||
|
||||
Vector 7 Occ=0.000000D+00 E= 1.268020D-01 Symmetry=b1
|
||||
MO Center= 5.6D-16, 2.0D-18, -5.5D-01, r^2= 2.4D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
17 1.267589 2 H s 19 -1.267589 3 H s
|
||||
7 0.737671 1 O px 3 0.434737 1 O px
|
||||
|
||||
Vector 8 Occ=0.000000D+00 E= 7.441786D-01 Symmetry=b1
|
||||
MO Center= 2.4D-15, -8.0D-18, -1.3D-01, r^2= 1.6D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
18 -0.836553 3 H s 16 0.836553 2 H s
|
||||
19 0.637354 3 H s 17 -0.637354 2 H s
|
||||
7 0.461444 1 O px 12 0.354793 1 O dxz
|
||||
3 0.153149 1 O px
|
||||
|
||||
Vector 9 Occ=0.000000D+00 E= 8.119739D-01 Symmetry=a1
|
||||
MO Center= -1.6D-15, 4.9D-18, 1.9D-01, r^2= 1.2D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
5 -0.873241 1 O pz 9 0.703773 1 O pz
|
||||
16 -0.468291 2 H s 18 -0.468291 3 H s
|
||||
17 0.395485 2 H s 19 0.395485 3 H s
|
||||
6 0.303452 1 O s 10 -0.191800 1 O dxx
|
||||
2 -0.154832 1 O s
|
||||
|
||||
Vector 10 Occ=0.000000D+00 E= 8.285011D-01 Symmetry=b2
|
||||
MO Center= 5.4D-17, 5.0D-16, 1.1D-01, r^2= 1.1D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
8 1.036006 1 O py 4 -0.962706 1 O py
|
||||
|
||||
Vector 11 Occ=0.000000D+00 E= 8.536396D-01 Symmetry=a1
|
||||
MO Center= -6.5D-16, -4.7D-16, -9.5D-02, r^2= 1.6D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
6 1.203933 1 O s 2 -0.773781 1 O s
|
||||
16 0.716488 2 H s 18 0.716488 3 H s
|
||||
9 0.658443 1 O pz 17 -0.527298 2 H s
|
||||
19 -0.527298 3 H s 13 -0.334911 1 O dyy
|
||||
5 -0.265502 1 O pz 15 -0.238904 1 O dzz
|
||||
|
||||
Vector 12 Occ=0.000000D+00 E= 9.992139D-01 Symmetry=b1
|
||||
MO Center= -6.9D-16, 8.8D-17, 7.5D-02, r^2= 1.6D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
7 -1.654836 1 O px 17 -0.986282 2 H s
|
||||
19 0.986282 3 H s 3 0.982195 1 O px
|
||||
|
||||
Vector 13 Occ=0.000000D+00 E= 1.136702D+00 Symmetry=a1
|
||||
MO Center= 1.5D-15, -1.4D-17, -3.6D-01, r^2= 1.5D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
6 3.688576 1 O s 2 -1.498679 1 O s
|
||||
9 -1.063688 1 O pz 19 -0.813591 3 H s
|
||||
17 -0.813591 2 H s 10 -0.662793 1 O dxx
|
||||
15 -0.387511 1 O dzz 5 0.363886 1 O pz
|
||||
18 -0.330566 3 H s 16 -0.330566 2 H s
|
||||
|
||||
Vector 14 Occ=0.000000D+00 E= 1.658910D+00 Symmetry=a1
|
||||
MO Center= 5.6D-17, 3.5D-17, 1.7D-01, r^2= 6.2D-01
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
15 -1.010085 1 O dzz 10 0.579929 1 O dxx
|
||||
13 0.358379 1 O dyy 6 0.280323 1 O s
|
||||
9 -0.155856 1 O pz
|
||||
|
||||
Vector 15 Occ=0.000000D+00 E= 1.673458D+00 Symmetry=a2
|
||||
MO Center= 2.5D-16, -1.3D-16, 1.2D-01, r^2= 6.1D-01
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
11 -1.732051 1 O dxy
|
||||
|
||||
|
||||
center of mass
|
||||
--------------
|
||||
x = 0.00000000 y = 0.00000000 z = 0.09751021
|
||||
|
||||
moments of inertia (a.u.)
|
||||
------------------
|
||||
2.193637940261 0.000000000000 0.000000000000
|
||||
0.000000000000 6.315440625261 0.000000000000
|
||||
0.000000000000 0.000000000000 4.121802685000
|
||||
|
||||
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 -0.836387 -0.418194 -0.418194 0.000000
|
||||
|
||||
2 2 0 0 -3.178111 -3.633955 -3.633955 4.089800
|
||||
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 -5.383468 -2.691734 -2.691734 0.000000
|
||||
2 0 1 1 0.000000 0.000000 0.000000 0.000000
|
||||
2 0 0 2 -4.494250 -3.227484 -3.227484 1.960718
|
||||
|
||||
|
||||
Parallel integral file used 4 records with 0 large values
|
||||
|
||||
|
||||
Task times cpu: 0.1s wall: 2.0s
|
||||
|
||||
|
||||
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: 340 340 2517 826 2056 0 0 0
|
||||
number of processes/call 1.44e+00 1.26e+00 1.14e+00 0.00e+00 0.00e+00
|
||||
bytes total: 1.68e+06 6.12e+05 7.24e+05 0.00e+00 0.00e+00 0.00e+00
|
||||
bytes remote: 4.27e+05 8.31e+04 2.20e+05 0.00e+00 0.00e+00 0.00e+00
|
||||
Max memory consumed for GA by this process: 66440 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 23 50
|
||||
current total bytes 0 0
|
||||
maximum total bytes 1552424 22509584
|
||||
maximum total K-bytes 1553 22510
|
||||
maximum total M-bytes 2 23
|
||||
|
||||
|
||||
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: 0.2s wall: 2.3s
|
||||
Loading…
Add table
Add a link
Reference in a new issue