mirror of
https://github.com/nwchemgit/nwchem.git
synced 2026-07-29 06:35:39 -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...
913 lines
39 KiB
Text
913 lines
39 KiB
Text
argument 1 = esp.nw
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============================== echo of input deck ==============================
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Start esp
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echo
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geometry units angstrom noautosym
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C -0.13679785 -0.00481189 -0.80451624
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H 0.62578531 -0.32160812 -1.51482880
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H -1.10127411 -0.29207360 -1.22130351
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H -0.24376144 1.99990092 -1.63329973
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C -0.08716714 1.52944913 -0.66684011
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H 0.87650355 1.85170899 -0.28321287
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H -0.85831843 1.88131524 0.01227783
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S 0.12188493 -0.79841229 0.79712325
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H 0.02330765 -2.04199613 0.33466897
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end
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ecce_print ecce.out
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basis "ao basis" cartesian print
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H library 6-31g*
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C library 6-31g*
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S library 6-31g*
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end
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scf
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RHF
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nopen 0
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end
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driver
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end
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task scf energy
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esp
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restrain hyperbolic
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constrain equal 2 3 4
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constrain equal 6 7
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factor 1.45d0
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end
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task esp
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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 15:27:39 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 = esp.nw
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prefix = esp.
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data base = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/esp.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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------
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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 C 6.0000 -0.13469819 0.01135064 -0.79334376
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2 H 1.0000 0.62788497 -0.30544559 -1.50365632
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3 H 1.0000 -1.09917445 -0.27591107 -1.21013103
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4 H 1.0000 -0.24166178 2.01606345 -1.62212725
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5 C 6.0000 -0.08506748 1.54561166 -0.65566763
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6 H 1.0000 0.87860321 1.86787152 -0.27204039
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7 H 1.0000 -0.85621877 1.89747777 0.02345031
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8 S 16.0000 0.12398459 -0.78224976 0.80829573
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9 H 1.0000 0.02540731 -2.02583360 0.34584145
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Atomic Mass
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-----------
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C 12.000000
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H 1.007825
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S 31.972070
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Effective nuclear repulsion energy (a.u.) 107.6002871063
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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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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 1.08924
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2 Stretch 1 3 1.08924
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3 Stretch 1 5 1.54122
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4 Stretch 1 8 1.80609
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5 Stretch 4 5 1.08623
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6 Stretch 5 6 1.08613
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7 Stretch 5 7 1.08613
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8 Stretch 8 9 1.33044
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9 Bend 1 5 4 110.30559
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10 Bend 1 5 6 110.82325
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11 Bend 1 5 7 110.82342
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12 Bend 1 8 9 95.27044
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13 Bend 2 1 3 107.07874
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14 Bend 2 1 5 108.97990
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15 Bend 2 1 8 110.50119
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16 Bend 3 1 5 108.97947
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17 Bend 3 1 8 110.50352
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18 Bend 4 5 6 108.28024
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19 Bend 4 5 7 108.27962
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20 Bend 5 1 8 110.70690
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21 Bend 6 5 7 108.23881
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22 Torsion 2 1 5 4 58.28758
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23 Torsion 2 1 5 6 -61.61665
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24 Torsion 2 1 5 7 178.19115
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25 Torsion 2 1 8 9 -59.11132
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26 Torsion 3 1 5 4 -58.24546
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27 Torsion 3 1 5 6 -178.14970
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28 Torsion 3 1 5 7 61.65810
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29 Torsion 3 1 8 9 59.22036
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30 Torsion 4 5 1 8 -179.98025
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31 Torsion 5 1 8 9 -179.94498
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32 Torsion 6 5 1 8 60.11552
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33 Torsion 7 5 1 8 -60.07668
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XYZ format geometry
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-------------------
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9
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geometry
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C -0.13469819 0.01135064 -0.79334376
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H 0.62788497 -0.30544559 -1.50365632
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H -1.09917445 -0.27591107 -1.21013103
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H -0.24166178 2.01606345 -1.62212725
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C -0.08506748 1.54561166 -0.65566763
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H 0.87860321 1.86787152 -0.27204039
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H -0.85621877 1.89747777 0.02345031
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S 0.12398459 -0.78224976 0.80829573
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H 0.02540731 -2.02583360 0.34584145
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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 C | 2.05836 | 1.08924
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3 H | 1 C | 2.05837 | 1.08924
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5 C | 1 C | 2.91249 | 1.54123
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5 C | 4 H | 2.05267 | 1.08623
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6 H | 5 C | 2.05249 | 1.08613
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7 H | 5 C | 2.05249 | 1.08613
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8 S | 1 C | 3.41302 | 1.80609
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9 H | 8 S | 2.51418 | 1.33044
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------------------------------------------------------------------------------
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number of included internuclear distances: 8
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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 C | 3 H | 107.08
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2 H | 1 C | 5 C | 108.98
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2 H | 1 C | 8 S | 110.50
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3 H | 1 C | 5 C | 108.98
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3 H | 1 C | 8 S | 110.50
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5 C | 1 C | 8 S | 110.71
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1 C | 5 C | 4 H | 110.31
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1 C | 5 C | 6 H | 110.82
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1 C | 5 C | 7 H | 110.82
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4 H | 5 C | 6 H | 108.28
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4 H | 5 C | 7 H | 108.28
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6 H | 5 C | 7 H | 108.24
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1 C | 8 S | 9 H | 95.27
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------------------------------------------------------------------------------
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number of included internuclear angles: 13
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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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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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C (Carbon)
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----------
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Exponent Coefficients
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-------------- ---------------------------------------------------------
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1 S 3.04752490E+03 0.001835
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1 S 4.57369510E+02 0.014037
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1 S 1.03948690E+02 0.068843
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1 S 2.92101550E+01 0.232184
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1 S 9.28666300E+00 0.467941
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1 S 3.16392700E+00 0.362312
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2 S 7.86827240E+00 -0.119332
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2 S 1.88128850E+00 -0.160854
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2 S 5.44249300E-01 1.143456
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3 P 7.86827240E+00 0.068999
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3 P 1.88128850E+00 0.316424
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3 P 5.44249300E-01 0.744308
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4 S 1.68714400E-01 1.000000
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5 P 1.68714400E-01 1.000000
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6 D 8.00000000E-01 1.000000
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S (Sulphur)
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-----------
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Exponent Coefficients
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-------------- ---------------------------------------------------------
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1 S 2.19171000E+04 0.001869
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1 S 3.30149000E+03 0.014230
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1 S 7.54146000E+02 0.069696
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1 S 2.12711000E+02 0.238487
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1 S 6.79896000E+01 0.483307
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1 S 2.30515000E+01 0.338074
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2 S 4.23735000E+02 -0.002377
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2 S 1.00710000E+02 -0.031693
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2 S 3.21599000E+01 -0.113317
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2 S 1.18079000E+01 0.056090
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2 S 4.63110000E+00 0.592255
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2 S 1.87025000E+00 0.455006
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3 P 4.23735000E+02 0.004061
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3 P 1.00710000E+02 0.030681
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3 P 3.21599000E+01 0.130452
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3 P 1.18079000E+01 0.327205
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3 P 4.63110000E+00 0.452851
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3 P 1.87025000E+00 0.256042
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4 S 2.61584000E+00 -0.250374
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4 S 9.22167000E-01 0.066957
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4 S 3.41287000E-01 1.054510
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5 P 2.61584000E+00 -0.014511
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5 P 9.22167000E-01 0.310263
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5 P 3.41287000E-01 0.754483
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6 S 1.17167000E-01 1.000000
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7 P 1.17167000E-01 1.000000
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8 D 6.50000000E-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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H 6-31g* 2 2 2s
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C 6-31g* 6 15 3s2p1d
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S 6-31g* 8 19 4s3p1d
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NWChem SCF Module
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-----------------
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ao basis = "ao basis"
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functions = 61
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atoms = 9
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closed shells = 17
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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/esp.movecs
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use symmetry = F
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symmetry adapt = F
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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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H 6-31g* 2 2 2s
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C 6-31g* 6 15 3s2p1d
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S 6-31g* 8 19 4s3p1d
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Forming initial guess at 0.1s
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Superposition of Atomic Density Guess
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-------------------------------------
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Sum of atomic energies: -475.76558448
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Non-variational initial energy
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------------------------------
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Total energy = -477.420797
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1-e energy = -866.710226
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2-e energy = 281.689142
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HOMO = -0.279370
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LUMO = 0.069197
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Starting SCF solution at 0.3s
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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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Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/esp.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 = 16 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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#quartets = 1.326D+05 #integrals = 1.786D+06 #direct = 0.0% #cached =100.0%
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File balance: exchanges= 4 moved= 0 time= 0.0
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iter energy gnorm gmax time
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----- ------------------- --------- --------- --------
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1 -476.6977387392 6.18D-01 1.41D-01 0.6
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2 -476.7316198979 1.96D-01 4.48D-02 0.6
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3 -476.7348940111 1.11D-02 3.29D-03 0.7
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4 -476.7349087672 7.80D-05 2.09D-05 0.8
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Final RHF results
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------------------
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Total SCF energy = -476.734908767213
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One-electron energy = -869.242531172190
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Two-electron energy = 284.907335298725
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Nuclear repulsion energy = 107.600287106252
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Time for solution = 0.6s
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Final eigenvalues
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-----------------
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1
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1 -91.9359
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2 -11.2616
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3 -11.2272
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4 -8.9484
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5 -6.6315
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6 -6.6299
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7 -6.6276
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8 -1.0721
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9 -0.9478
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10 -0.8193
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11 -0.6293
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12 -0.6189
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13 -0.5404
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14 -0.5157
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15 -0.5012
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16 -0.4537
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17 -0.3536
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18 0.1740
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19 0.2360
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20 0.2615
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21 0.2906
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22 0.2935
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23 0.3253
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24 0.3291
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25 0.3701
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26 0.5314
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27 0.5472
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ROHF Final Molecular Orbital Analysis
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-------------------------------------
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Vector 8 Occ=2.000000D+00 E=-1.072123D+00
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MO Center= -6.4D-02, 1.7D-01, -3.9D-01, r^2= 1.8D+00
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Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
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----- ------------ --------------- ----- ------------ ---------------
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46 0.317634 8 S s 2 0.265880 1 C s
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6 0.247719 1 C s 23 0.192903 5 C s
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27 0.168104 5 C s 42 -0.167650 8 S s
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Vector 9 Occ=2.000000D+00 E=-9.478366D-01
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MO Center= -5.9D-03, 2.6D-01, -6.2D-02, r^2= 3.2D+00
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Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
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----- ------------ --------------- ----- ------------ ---------------
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46 0.449730 8 S s 27 -0.260126 5 C s
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23 -0.254885 5 C s 42 -0.230276 8 S s
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50 0.186893 8 S s
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Vector 10 Occ=2.000000D+00 E=-8.192700D-01
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MO Center= -8.4D-02, 1.9D-01, -5.1D-01, r^2= 3.0D+00
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Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
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----- ------------ --------------- ----- ------------ ---------------
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6 0.302272 1 C s 46 -0.302096 8 S s
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2 0.241461 1 C s 27 -0.198309 5 C s
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50 -0.167668 8 S s 23 -0.160534 5 C s
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Vector 11 Occ=2.000000D+00 E=-6.293042D-01
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MO Center= -1.2D-01, 5.4D-01, -7.4D-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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3 0.338527 1 C px 24 0.265725 5 C px
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7 0.174615 1 C px 16 0.167664 2 H s
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18 -0.167458 3 H s
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Vector 12 Occ=2.000000D+00 E=-6.188525D-01
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MO Center= -6.8D-02, 3.0D-01, -4.3D-01, r^2= 3.3D+00
|
|
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
|
----- ------------ --------------- ----- ------------ ---------------
|
|
48 0.323682 8 S py 26 0.247700 5 C pz
|
|
5 0.232779 1 C pz 20 -0.183566 4 H s
|
|
60 -0.163057 9 H s 61 -0.152258 9 H s
|
|
|
|
Vector 13 Occ=2.000000D+00 E=-5.403535D-01
|
|
MO Center= -5.8D-02, 8.8D-01, -4.3D-01, r^2= 2.8D+00
|
|
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
|
----- ------------ --------------- ----- ------------ ---------------
|
|
26 0.314548 5 C pz 4 -0.237235 1 C py
|
|
25 0.194014 5 C py 48 -0.169424 8 S py
|
|
30 0.168180 5 C pz 46 -0.159512 8 S s
|
|
|
|
Vector 14 Occ=2.000000D+00 E=-5.156756D-01
|
|
MO Center= -8.2D-02, 1.0D+00, -5.9D-01, r^2= 2.4D+00
|
|
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
|
----- ------------ --------------- ----- ------------ ---------------
|
|
24 0.343614 5 C px 3 -0.258304 1 C px
|
|
28 0.208277 5 C px 37 0.199167 6 H s
|
|
39 -0.198948 7 H s 38 0.171010 6 H s
|
|
40 -0.170813 7 H s 7 -0.163231 1 C px
|
|
|
|
Vector 15 Occ=2.000000D+00 E=-5.012135D-01
|
|
MO Center= -5.6D-02, 2.0D-01, -3.5D-01, r^2= 3.2D+00
|
|
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
|
----- ------------ --------------- ----- ------------ ---------------
|
|
48 0.338439 8 S py 4 -0.316882 1 C py
|
|
25 0.312135 5 C py 61 -0.207797 9 H s
|
|
60 -0.181696 9 H s 8 -0.179933 1 C py
|
|
29 0.164532 5 C py 20 0.157604 4 H s
|
|
|
|
Vector 16 Occ=2.000000D+00 E=-4.536593D-01
|
|
MO Center= 6.6D-02, -4.3D-01, 4.3D-01, r^2= 2.6D+00
|
|
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
|
----- ------------ --------------- ----- ------------ ---------------
|
|
49 0.514487 8 S pz 50 0.296635 8 S s
|
|
5 -0.276811 1 C pz 46 0.215533 8 S s
|
|
45 -0.198238 8 S pz 53 0.190955 8 S pz
|
|
9 -0.189179 1 C pz
|
|
|
|
Vector 17 Occ=2.000000D+00 E=-3.535646D-01
|
|
MO Center= 1.0D-01, -7.4D-01, 6.6D-01, r^2= 1.9D+00
|
|
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
|
----- ------------ --------------- ----- ------------ ---------------
|
|
47 0.662532 8 S px 51 0.442535 8 S px
|
|
43 -0.248264 8 S px
|
|
|
|
Vector 18 Occ=0.000000D+00 E= 1.740067D-01
|
|
MO Center= 5.9D-02, -5.5D-01, 4.0D-01, r^2= 4.2D+00
|
|
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
|
----- ------------ --------------- ----- ------------ ---------------
|
|
6 1.253938 1 C s 52 -0.997912 8 S py
|
|
61 -0.986402 9 H s 27 0.546548 5 C s
|
|
53 0.385218 8 S pz 17 -0.385115 2 H s
|
|
19 -0.384415 3 H s 21 -0.341502 4 H s
|
|
48 -0.310471 8 S py 9 0.276122 1 C pz
|
|
|
|
Vector 19 Occ=0.000000D+00 E= 2.359748D-01
|
|
MO Center= 4.6D-02, -9.1D-01, 3.6D-01, r^2= 4.3D+00
|
|
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
|
----- ------------ --------------- ----- ------------ ---------------
|
|
61 1.476677 9 H s 50 -1.472580 8 S s
|
|
6 1.214637 1 C s 53 1.198432 8 S pz
|
|
8 -0.559451 1 C py 52 0.459037 8 S py
|
|
21 0.429225 4 H s 9 0.381831 1 C pz
|
|
30 0.326130 5 C pz 38 -0.279362 6 H s
|
|
|
|
Vector 20 Occ=0.000000D+00 E= 2.614616D-01
|
|
MO Center= -1.0D-01, 6.5D-01, -6.6D-01, r^2= 5.7D+00
|
|
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
|
----- ------------ --------------- ----- ------------ ---------------
|
|
27 1.934034 5 C s 21 -1.028445 4 H s
|
|
9 -0.863171 1 C pz 19 -0.855407 3 H s
|
|
17 -0.854842 2 H s 38 -0.735034 6 H s
|
|
40 -0.734049 7 H s 52 0.658602 8 S py
|
|
6 0.489372 1 C s 8 -0.433425 1 C py
|
|
|
|
Vector 21 Occ=0.000000D+00 E= 2.906077D-01
|
|
MO Center= -1.8D-01, 4.2D-03, -1.0D+00, r^2= 4.2D+00
|
|
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
|
----- ------------ --------------- ----- ------------ ---------------
|
|
17 1.468089 2 H s 19 -1.466314 3 H s
|
|
7 -1.330247 1 C px 38 0.568742 6 H s
|
|
40 -0.567803 7 H s 51 0.311340 8 S px
|
|
3 -0.282994 1 C px 28 -0.279286 5 C px
|
|
9 0.226981 1 C pz
|
|
|
|
Vector 22 Occ=0.000000D+00 E= 2.935499D-01
|
|
MO Center= -1.1D-01, 7.8D-01, -7.1D-01, r^2= 5.3D+00
|
|
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
|
----- ------------ --------------- ----- ------------ ---------------
|
|
27 2.114410 5 C s 6 -1.936748 1 C s
|
|
19 1.075284 3 H s 17 1.073739 2 H s
|
|
40 -1.049416 7 H s 38 -1.048219 6 H s
|
|
9 0.556157 1 C pz 30 0.317898 5 C pz
|
|
21 -0.268384 4 H s 52 -0.196902 8 S py
|
|
|
|
Vector 23 Occ=0.000000D+00 E= 3.253301D-01
|
|
MO Center= -1.6D-01, 1.5D+00, -1.1D+00, r^2= 4.6D+00
|
|
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
|
----- ------------ --------------- ----- ------------ ---------------
|
|
21 1.936747 4 H s 30 1.531173 5 C pz
|
|
40 -0.773591 7 H s 38 -0.759835 6 H s
|
|
9 -0.753111 1 C pz 27 -0.536714 5 C s
|
|
61 -0.497750 9 H s 53 -0.477306 8 S pz
|
|
6 0.460990 1 C s 50 0.454157 8 S s
|
|
|
|
Vector 24 Occ=0.000000D+00 E= 3.290857D-01
|
|
MO Center= -2.5D-02, 1.5D+00, -3.2D-01, r^2= 4.0D+00
|
|
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
|
----- ------------ --------------- ----- ------------ ---------------
|
|
38 1.585025 6 H s 28 -1.583275 5 C px
|
|
40 -1.578258 7 H s 7 0.946391 1 C px
|
|
19 0.723423 3 H s 17 -0.722123 2 H s
|
|
24 -0.279136 5 C px 30 0.263278 5 C pz
|
|
9 -0.158628 1 C pz 51 -0.153918 8 S px
|
|
|
|
Vector 25 Occ=0.000000D+00 E= 3.700634D-01
|
|
MO Center= -7.6D-02, 7.1D-01, -5.2D-01, r^2= 3.7D+00
|
|
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
|
----- ------------ --------------- ----- ------------ ---------------
|
|
29 1.793045 5 C py 8 1.752929 1 C py
|
|
6 1.392492 1 C s 27 -1.092004 5 C s
|
|
21 -0.441386 4 H s 9 0.344459 1 C pz
|
|
40 -0.316655 7 H s 38 -0.316316 6 H s
|
|
19 0.311252 3 H s 17 0.310404 2 H s
|
|
|
|
Vector 26 Occ=0.000000D+00 E= 5.314332D-01
|
|
MO Center= 8.5D-02, -1.2D+00, 6.1D-01, r^2= 2.9D+00
|
|
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
|
----- ------------ --------------- ----- ------------ ---------------
|
|
50 2.903303 8 S s 46 -1.311190 8 S s
|
|
61 -0.870666 9 H s 53 -0.869436 8 S pz
|
|
52 -0.842698 8 S py 9 -0.671039 1 C pz
|
|
48 0.467707 8 S py 19 -0.465476 3 H s
|
|
17 -0.465049 2 H s 8 0.456343 1 C py
|
|
|
|
Vector 27 Occ=0.000000D+00 E= 5.472055D-01
|
|
MO Center= 1.6D-01, -3.5D-01, 9.5D-01, r^2= 3.7D+00
|
|
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
|
----- ------------ --------------- ----- ------------ ---------------
|
|
52 0.823861 8 S py 50 0.755169 8 S s
|
|
48 -0.729158 8 S py 49 -0.717684 8 S pz
|
|
53 0.663461 8 S pz 46 -0.536084 8 S s
|
|
29 0.378532 5 C py 27 0.311203 5 C s
|
|
21 -0.298381 4 H s 40 -0.294739 7 H s
|
|
|
|
|
|
center of mass
|
|
--------------
|
|
x = 0.02000337 y = -0.09529635 z = 0.12745401
|
|
|
|
moments of inertia (a.u.)
|
|
------------------
|
|
369.759574576837 18.133249359438 -20.152758710445
|
|
18.133249359438 156.771941242628 128.356523224931
|
|
-20.152758710445 128.356523224931 241.416121558411
|
|
|
|
Mulliken analysis of the total density
|
|
--------------------------------------
|
|
|
|
Atom Charge Shell Charges
|
|
----------- ------ -------------------------------------------------------
|
|
1 C 6 6.46 2.00 0.63 2.00 0.67 1.07 0.08
|
|
2 H 1 0.81 0.53 0.28
|
|
3 H 1 0.81 0.53 0.28
|
|
4 H 1 0.83 0.52 0.30
|
|
5 C 6 6.50 2.00 0.63 2.06 0.66 1.08 0.08
|
|
6 H 1 0.82 0.52 0.30
|
|
7 H 1 0.82 0.52 0.30
|
|
8 S 16 16.05 2.00 2.00 5.98 1.26 2.99 0.57 1.15 0.11
|
|
9 H 1 0.91 0.51 0.41
|
|
|
|
Multipole analysis of the density wrt the origin
|
|
------------------------------------------------
|
|
|
|
L x y z total open nuclear
|
|
- - - - ----- ---- -------
|
|
0 0 0 0 0.000000 0.000000 34.000000
|
|
|
|
1 1 0 0 -0.117115 0.000000 0.000000
|
|
1 0 1 0 -0.000217 0.000000 0.000000
|
|
1 0 0 1 -0.691149 0.000000 0.000000
|
|
|
|
2 2 0 0 -21.760996 0.000000 12.729985
|
|
2 1 1 0 0.093452 0.000000 -9.858197
|
|
2 1 0 1 0.084299 0.000000 11.095325
|
|
2 0 2 0 -18.661767 0.000000 141.243464
|
|
2 0 1 1 0.253685 0.000000 -71.037383
|
|
2 0 0 2 -21.305549 0.000000 83.420407
|
|
|
|
|
|
Parallel integral file used 44 records with 0 large values
|
|
|
|
|
|
Task times cpu: 0.8s wall: 0.9s
|
|
|
|
|
|
NWChem Input Module
|
|
-------------------
|
|
|
|
|
|
|
|
|
|
NWChem Electrostatic Potential Fit Module
|
|
-----------------------------------------
|
|
|
|
|
|
Atom parameters
|
|
|
|
Number of atoms is 9
|
|
Number of basis functions is 61
|
|
|
|
|
|
Grid parameters
|
|
|
|
Maximum number of grid points is 1819
|
|
Number of grid points is 1818
|
|
Grid range 0.300000 nm
|
|
Grid spacing 0.050000 nm
|
|
Probe radius 0.070000 nm
|
|
Atom radius factor 1.450000
|
|
|
|
|
|
Constraint parameters
|
|
|
|
Constraint charge 0.000000 on atoms -2 3
|
|
Constraint charge 0.000000 on atoms -2 4
|
|
Constraint charge 0.000000 on atoms -6 7
|
|
|
|
|
|
Restraint parameters
|
|
|
|
Hyperbolic restraint to zero charge
|
|
with scaling 0.001000
|
|
tightness 0.100000
|
|
maximum iterations 25
|
|
tolerance 0.000100
|
|
|
|
|
|
Atomic radii
|
|
|
|
1 0.145000
|
|
6 0.213150
|
|
16 0.252300
|
|
|
|
Recovering from shell 0
|
|
|
|
10/25/10 15:27:41 er shell 1 of 32
|
|
10/25/10 15:27:41 er shell 2 of 32
|
|
10/25/10 15:27:41 er shell 3 of 32
|
|
10/25/10 15:27:41 er shell 4 of 32
|
|
10/25/10 15:27:41 er shell 5 of 32
|
|
10/25/10 15:27:41 er shell 6 of 32
|
|
10/25/10 15:27:41 er shell 7 of 32
|
|
10/25/10 15:27:41 er shell 8 of 32
|
|
10/25/10 15:27:41 er shell 9 of 32
|
|
10/25/10 15:27:41 er shell 10 of 32
|
|
10/25/10 15:27:41 er shell 11 of 32
|
|
10/25/10 15:27:41 er shell 12 of 32
|
|
10/25/10 15:27:41 er shell 13 of 32
|
|
10/25/10 15:27:41 er shell 14 of 32
|
|
10/25/10 15:27:41 er shell 15 of 32
|
|
10/25/10 15:27:41 er shell 16 of 32
|
|
10/25/10 15:27:41 er shell 17 of 32
|
|
10/25/10 15:27:41 er shell 18 of 32
|
|
10/25/10 15:27:41 er shell 19 of 32
|
|
10/25/10 15:27:41 er shell 20 of 32
|
|
10/25/10 15:27:41 er shell 21 of 32
|
|
10/25/10 15:27:41 er shell 22 of 32
|
|
10/25/10 15:27:41 er shell 23 of 32
|
|
10/25/10 15:27:41 er shell 24 of 32
|
|
10/25/10 15:27:41 er shell 25 of 32
|
|
10/25/10 15:27:41 er shell 26 of 32
|
|
10/25/10 15:27:41 er shell 27 of 32
|
|
10/25/10 15:27:41 er shell 28 of 32
|
|
10/25/10 15:27:41 er shell 29 of 32
|
|
10/25/10 15:27:41 er shell 30 of 32
|
|
10/25/10 15:27:41 er shell 31 of 32
|
|
10/25/10 15:27:41 er shell 32 of 32
|
|
|
|
Recovery file deleted
|
|
|
|
Stage 2 constraint charge 0.000000 on atoms -2H 3H
|
|
Stage 2 constraint charge 0.000000 on atoms -2H 4H
|
|
Stage 2 constraint charge 0.000000 on atoms -6H 7H
|
|
|
|
Possible fit problem: singular constraint matrix
|
|
|
|
|
|
Possible fit problem: singular constraint matrix
|
|
|
|
|
|
Possible fit problem: singular constraint matrix
|
|
|
|
|
|
|
|
Atom Coordinates Charge
|
|
|
|
ESP ESP RESP RESP RESP2
|
|
constr constr constr
|
|
|
|
1 C -0.013 0.001 -0.079 0.002157 0.016178 -0.011240 0.040533 0.060525
|
|
2 H 0.063 -0.031 -0.150 0.063083 0.060469 0.059805 0.048537 0.028598
|
|
3 H -0.110 -0.028 -0.121 0.064547 0.060469 0.061282 0.048537 0.028598
|
|
4 H -0.024 0.202 -0.162 0.056072 0.060469 0.028540 0.048537 0.028598
|
|
5 C -0.009 0.155 -0.066 -0.205414 -0.222314 -0.101684 -0.174365 -0.030220
|
|
6 H 0.088 0.187 -0.027 0.093700 0.096908 0.065696 0.080757 0.028598
|
|
7 H -0.086 0.190 0.002 0.093052 0.096908 0.064932 0.080757 0.028598
|
|
8 S 0.012 -0.078 0.081 -0.353482 -0.354905 -0.355211 -0.359060 -0.359060
|
|
9 H 0.003 -0.203 0.035 0.186285 0.185818 0.187879 0.185767 0.185767
|
|
------------------------------------------------------------
|
|
0.000000 0.000000 0.000000 0.000000 0.000000
|
|
|
|
Dipole moment 0.720175 0.720729 0.715763 0.717630 0.738547
|
|
|
|
Quadrupole moment Qxx -2.603851 -2.606585 -2.552273 -2.566959 -2.768112
|
|
Qyy 5.174416 5.169360 5.111871 5.101485 4.878052
|
|
Qzz -2.570564 -2.562774 -2.559598 -2.534526 -2.109940
|
|
|
|
RMS deviation kJ/mol 0.143188 0.143231 0.143994 0.143699 0.155962
|
|
|
|
RMS deviation % 63.498224 62.362524 70.377352 66.603537 112.802615
|
|
|
|
Task times cpu: 0.5s wall: 0.5s
|
|
Summary of allocated global arrays
|
|
-----------------------------------
|
|
No active global arrays
|
|
|
|
|
|
|
|
GA Statistics for process 0
|
|
------------------------------
|
|
|
|
create destroy get put acc scatter gather read&inc
|
|
calls: 200 200 2535 1098 1272 0 0 67
|
|
number of processes/call 1.33e+00 1.44e+00 1.11e+00 0.00e+00 0.00e+00
|
|
bytes total: 4.33e+06 1.26e+06 6.91e+05 0.00e+00 0.00e+00 5.36e+02
|
|
bytes remote: 2.28e+06 4.73e+05 4.05e+05 0.00e+00 0.00e+00 0.00e+00
|
|
Max memory consumed for GA by this process: 124864 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 17 20
|
|
current total bytes 0 0
|
|
maximum total bytes 8413344 22510488
|
|
maximum total K-bytes 8414 22511
|
|
maximum total M-bytes 9 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: 1.3s wall: 1.5s
|