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new test case
This commit is contained in:
Niri Govind
parent
c8886ee6c3
commit
c52bf81ec1
2 changed files with 917 additions and 0 deletions
33
QA/tests/propene/propene.nw
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33
QA/tests/propene/propene.nw
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@ -0,0 +1,33 @@
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Title "propene"
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Start propene
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echo
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charge 0
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geometry autosym units angstrom
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C -0.1998636816 -0.9014949094 -0.8468322918
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C 0.2748441185 -0.1370447712 0.3697110249
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C -0.0152434869 1.1410344513 0.6338451718
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H 0.1679090723 -1.932882823 -0.8417404909
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H 0.147479416 -0.432351926 -1.7763027936
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H -1.2957105741 -0.9426028613 -0.8925237702
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H 0.9006745599 -0.6838689089 1.0760236483
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H -0.635213312 1.7398035655 -0.032908792
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H 0.3564391379 1.6369343297 1.5271087692
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end
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basis "ao basis" print
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H library "6-31+G*"
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C library "6-31+G*"
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END
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dft
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mult 1
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xc b3lyp
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grid ssf euler lebedev 75 11
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end
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task dft
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884
QA/tests/propene/propene.out
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884
QA/tests/propene/propene.out
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argument 1 = propene.nw
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============================== echo of input deck ==============================
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Title "propene"
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Start propene
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echo
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charge 0
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geometry autosym units angstrom
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C -0.1998636816 -0.9014949094 -0.8468322918
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C 0.2748441185 -0.1370447712 0.3697110249
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C -0.0152434869 1.1410344513 0.6338451718
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H 0.1679090723 -1.932882823 -0.8417404909
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H 0.147479416 -0.432351926 -1.7763027936
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H -1.2957105741 -0.9426028613 -0.8925237702
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H 0.9006745599 -0.6838689089 1.0760236483
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H -0.635213312 1.7398035655 -0.032908792
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H 0.3564391379 1.6369343297 1.5271087692
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end
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basis "ao basis" print
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H library "6-31+G*"
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C library "6-31+G*"
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END
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dft
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mult 1
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xc b3lyp
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grid ssf euler lebedev 75 11
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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 = Sun May 15 23:20:58 2011
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compiled = Sun_May_15_23:08:04_2011
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source = /home/niri/nwchem/nwchem-trunk
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nwchem branch = Development
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input = propene.nw
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prefix = propene.
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data base = ./propene.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 = 13107201 doubles = 100.0 Mbytes
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stack = 13107201 doubles = 100.0 Mbytes
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global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack)
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total = 52428802 doubles = 400.0 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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propene
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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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CS 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 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 -0.16359040 1.24217618 0.00000000
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2 C 6.0000 0.46095925 -0.13610060 0.00000000
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3 C 6.0000 -0.21985555 -1.28670712 0.00000000
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4 H 1.0000 0.59855360 2.02842059 0.00000000
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5 H 1.0000 -0.79595295 1.39619181 0.88377298
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6 H 1.0000 -0.79595295 1.39619181 -0.88377298
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7 H 1.0000 1.55082542 -0.17792904 0.00000000
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8 H 1.0000 -1.30929805 -1.31043275 0.00000000
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9 H 1.0000 0.28674512 -2.24865322 0.00000000
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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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Effective nuclear repulsion energy (a.u.) 70.3483730584
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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 Cs
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Group number 2
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Group order 2
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No. of unique centers 8
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Symmetry unique atoms
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1 2 3 4 5 7 8 9
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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 1.51318
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2 Stretch 1 4 1.09501
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3 Stretch 1 5 1.09757
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4 Stretch 1 6 1.09757
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5 Stretch 2 3 1.33694
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6 Stretch 2 7 1.09067
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7 Stretch 3 8 1.08970
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8 Stretch 3 9 1.08719
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9 Bend 1 2 3 125.01007
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10 Bend 1 2 7 116.57499
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11 Bend 2 1 4 111.51464
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12 Bend 2 1 5 111.44536
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13 Bend 2 1 6 111.44536
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14 Bend 2 3 8 121.86041
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15 Bend 2 3 9 121.61401
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16 Bend 3 2 7 118.41494
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17 Bend 4 1 5 107.47275
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18 Bend 4 1 6 107.47275
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19 Bend 5 1 6 107.26097
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20 Bend 8 3 9 116.52557
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21 Torsion 1 2 3 8 0.00000
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22 Torsion 1 2 3 9 180.00000
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23 Torsion 3 2 1 4 180.00000
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24 Torsion 3 2 1 5 59.89452
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25 Torsion 3 2 1 6 -59.89452
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26 Torsion 4 1 2 7 0.00000
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27 Torsion 5 1 2 7 -120.10548
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28 Torsion 6 1 2 7 120.10548
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29 Torsion 7 2 3 8 180.00000
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30 Torsion 7 2 3 9 0.00000
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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 -0.16359040 1.24217618 0.00000000
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C 0.46095925 -0.13610060 0.00000000
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C -0.21985555 -1.28670712 0.00000000
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H 0.59855360 2.02842059 0.00000000
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H -0.79595295 1.39619181 0.88377298
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H -0.79595295 1.39619181 -0.88377298
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H 1.55082542 -0.17792904 0.00000000
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H -1.30929805 -1.31043275 0.00000000
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H 0.28674512 -2.24865322 0.00000000
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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 C | 1 C | 2.85949 | 1.51318
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3 C | 2 C | 2.52645 | 1.33694
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4 H | 1 C | 2.06927 | 1.09501
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5 H | 1 C | 2.07410 | 1.09757
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6 H | 1 C | 2.07410 | 1.09757
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7 H | 2 C | 2.06106 | 1.09067
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8 H | 3 C | 2.05924 | 1.08970
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9 H | 3 C | 2.05449 | 1.08719
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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 C | 1 C | 4 H | 111.51
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2 C | 1 C | 5 H | 111.45
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2 C | 1 C | 6 H | 111.45
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4 H | 1 C | 5 H | 107.47
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4 H | 1 C | 6 H | 107.47
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5 H | 1 C | 6 H | 107.26
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1 C | 2 C | 3 C | 125.01
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1 C | 2 C | 7 H | 116.57
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3 C | 2 C | 7 H | 118.41
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2 C | 3 C | 8 H | 121.86
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2 C | 3 C | 9 H | 121.61
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8 H | 3 C | 9 H | 116.53
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------------------------------------------------------------------------------
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number of included internuclear angles: 12
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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-trunk/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 S 4.38000000E-02 1.000000
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7 P 4.38000000E-02 1.000000
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8 D 8.00000000E-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 6-31+G* 2 2 2s
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C 6-31+G* 8 19 4s3p1d
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NWChem DFT Module
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-----------------
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propene
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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 : 9
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No. of electrons : 24
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Alpha electrons : 12
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Beta electrons : 12
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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: 30
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AO basis - number of functions: 69
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number of shells: 36
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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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B3LYP Method XC Potential
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Hartree-Fock (Exact) Exchange 0.200
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Slater Exchange Functional 0.800 local
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Becke 1988 Exchange Functional 0.720 non-local
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Lee-Yang-Parr Correlation Functional 0.810
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VWN I RPA Correlation Functional 0.190 local
|
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|
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Grid Information
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----------------
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Grid used for XC integration: lebedev
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Radial quadrature: Euler-MacLaurin
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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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C 0.70 60 11.0 302
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H 0.35 64 11.0 302
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Grid pruning is: on
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Number of quadrature shells: 500
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Spatial weights used: Straatman-Scuseria-Fritsch
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|
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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
|
||||
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.
|
||||
|
||||
Damping( 0%) Levelshifting(0.5) DIIS
|
||||
--------------- ------------------- ---------------
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dE on: start ASAP start
|
||||
dE off: 2 iters 30 iters 30 iters
|
||||
|
||||
|
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Screening Tolerance Information
|
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-------------------------------
|
||||
Density screening/tol_rho: 1.00D-10
|
||||
AO Gaussian exp screening on grid/accAOfunc: 14
|
||||
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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|
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Sum of atomic energies: -115.97987014
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|
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Non-variational initial energy
|
||||
------------------------------
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||||
|
||||
Total energy = -117.872077
|
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1-e energy = -292.669830
|
||||
2-e energy = 104.449380
|
||||
HOMO = -0.310215
|
||||
LUMO = 0.000031
|
||||
|
||||
|
||||
Symmetry analysis of molecular orbitals - initial
|
||||
-------------------------------------------------
|
||||
|
||||
Numbering of irreducible representations:
|
||||
|
||||
1 a' 2 a"
|
||||
|
||||
Orbital symmetries:
|
||||
|
||||
1 a' 2 a' 3 a' 4 a' 5 a'
|
||||
6 a' 7 a' 8 a" 9 a' 10 a'
|
||||
11 a' 12 a" 13 a" 14 a' 15 a'
|
||||
16 a' 17 a" 18 a' 19 a' 20 a"
|
||||
21 a' 22 a'
|
||||
|
||||
Time after variat. SCF: 0.1
|
||||
Time prior to 1st pass: 0.1
|
||||
|
||||
Integral file = ./propene.aoints.0
|
||||
Record size in doubles = 65536 No. of integs per rec = 43688
|
||||
Max. records in memory = 16 Max. records in file = 44168
|
||||
No. of bits per label = 8 No. of bits per value = 64
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||||
|
||||
|
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#quartets = 1.784D+05 #integrals = 1.599D+06 #direct = 0.0% #cached =100.0%
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||||
|
||||
|
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File balance: exchanges= 0 moved= 0 time= 0.0
|
||||
|
||||
|
||||
Grid_pts file = ./propene.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 = 15 Max. recs in file = 235550
|
||||
|
||||
|
||||
Memory utilization after 1st SCF pass:
|
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Heap Space remaining (MW): 11.87 11868729
|
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Stack Space remaining (MW): 13.11 13106622
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|
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convergence iter energy DeltaE RMS-Dens Diis-err time
|
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---------------- ----- ----------------- --------- --------- --------- ------
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d= 0,ls=0.0,diis 1 -117.8797606611 -1.88D+02 9.17D-03 3.26D-01 0.5
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||||
d= 0,ls=0.0,diis 2 -117.9082701214 -2.85D-02 3.32D-03 1.93D-02 0.7
|
||||
d= 0,ls=0.0,diis 3 -117.9066199835 1.65D-03 1.86D-03 3.18D-02 0.9
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||||
d= 0,ls=0.0,diis 4 -117.9106803592 -4.06D-03 3.99D-04 8.06D-04 1.1
|
||||
d= 0,ls=0.0,diis 5 -117.9107775052 -9.71D-05 1.02D-04 6.52D-05 1.3
|
||||
d= 0,ls=0.0,diis 6 -117.9107865267 -9.02D-06 1.24D-05 4.76D-07 1.5
|
||||
d= 0,ls=0.0,diis 7 -117.9107865898 -6.31D-08 3.47D-06 1.99D-08 1.6
|
||||
|
||||
|
||||
Total DFT energy = -117.910786589786
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||||
One electron energy = -296.000579078354
|
||||
Coulomb energy = 126.192164429772
|
||||
Exchange-Corr. energy = -18.450744999650
|
||||
Nuclear repulsion energy = 70.348373058447
|
||||
|
||||
Numeric. integr. density = 24.000005923770
|
||||
|
||||
Total iterative time = 1.5s
|
||||
|
||||
|
||||
|
||||
DFT Final Molecular Orbital Analysis
|
||||
------------------------------------
|
||||
|
||||
Vector 2 Occ=2.000000D+00 E=-1.018685D+01 Symmetry=a'
|
||||
MO Center= -1.6D-01, 1.2D+00, -4.2D-19, r^2= 2.8D-02
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
1 -0.992885 1 C s
|
||||
|
||||
Vector 3 Occ=2.000000D+00 E=-1.018272D+01 Symmetry=a'
|
||||
MO Center= -2.2D-01, -1.3D+00, 3.1D-19, r^2= 2.9D-02
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
39 -0.992388 3 C s
|
||||
|
||||
Vector 4 Occ=2.000000D+00 E=-7.863017D-01 Symmetry=a'
|
||||
MO Center= 9.2D-02, -5.2D-02, 0.0D+00, r^2= 1.6D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
21 0.302150 2 C s 40 0.226150 3 C s
|
||||
2 0.212003 1 C s 25 0.203059 2 C s
|
||||
6 0.199293 1 C s 44 0.178125 3 C s
|
||||
10 0.161993 1 C s 20 -0.155017 2 C s
|
||||
|
||||
Vector 5 Occ=2.000000D+00 E=-6.877564D-01 Symmetry=a'
|
||||
MO Center= -1.2D-01, 2.6D-01, 1.4D-15, r^2= 2.6D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
2 -0.296056 1 C s 6 -0.295302 1 C s
|
||||
40 0.258786 3 C s 44 0.221249 3 C s
|
||||
23 -0.193054 2 C py 1 0.152344 1 C s
|
||||
|
||||
Vector 6 Occ=2.000000D+00 E=-5.574928D-01 Symmetry=a'
|
||||
MO Center= 1.0D-01, -4.0D-01, 2.6D-16, r^2= 2.7D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
21 -0.250362 2 C s 25 -0.243990 2 C s
|
||||
44 0.190103 3 C s 40 0.187287 3 C s
|
||||
64 -0.180691 7 H s 22 -0.157707 2 C px
|
||||
66 0.153320 8 H s
|
||||
|
||||
Vector 7 Occ=2.000000D+00 E=-4.676079D-01 Symmetry=a'
|
||||
MO Center= 2.1D-01, -4.3D-01, 4.0D-17, r^2= 2.8D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
42 0.297495 3 C py 22 -0.285608 2 C px
|
||||
4 -0.206595 1 C py 68 -0.198143 9 H s
|
||||
|
||||
Vector 8 Occ=2.000000D+00 E=-4.249175D-01 Symmetry=a'
|
||||
MO Center= -2.9D-01, -1.4D-01, 2.9D-15, r^2= 2.5D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
41 0.328997 3 C px 23 -0.304987 2 C py
|
||||
3 -0.270005 1 C px 66 -0.201374 8 H s
|
||||
48 -0.151550 3 C s
|
||||
|
||||
Vector 9 Occ=2.000000D+00 E=-4.153501D-01 Symmetry=a"
|
||||
MO Center= -3.7D-01, 1.2D+00, -4.4D-15, r^2= 1.5D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
5 0.431934 1 C pz 62 -0.222009 6 H s
|
||||
60 0.222009 5 H s 9 0.204671 1 C pz
|
||||
63 -0.159176 6 H s 61 0.159176 5 H s
|
||||
24 0.150156 2 C pz
|
||||
|
||||
Vector 10 Occ=2.000000D+00 E=-3.751972D-01 Symmetry=a'
|
||||
MO Center= 1.4D-01, 6.2D-01, -1.6D-21, r^2= 2.9D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
4 0.289642 1 C py 42 0.273520 3 C py
|
||||
58 0.252475 4 H s 3 0.237339 1 C px
|
||||
23 -0.235241 2 C py 59 0.208177 4 H s
|
||||
|
||||
Vector 11 Occ=2.000000D+00 E=-3.480462D-01 Symmetry=a'
|
||||
MO Center= 1.3D-01, -2.7D-01, 1.6D-16, r^2= 2.8D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
22 0.291275 2 C px 41 -0.236833 3 C px
|
||||
3 -0.218130 1 C px 64 0.215049 7 H s
|
||||
65 0.197194 7 H s 4 0.190153 1 C py
|
||||
66 0.175478 8 H s 67 0.170446 8 H s
|
||||
68 -0.157561 9 H s
|
||||
|
||||
Vector 12 Occ=2.000000D+00 E=-2.579816D-01 Symmetry=a"
|
||||
MO Center= 3.3D-02, -5.9D-01, -1.5D-16, r^2= 2.0D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
43 0.405677 3 C pz 24 0.374400 2 C pz
|
||||
47 0.262987 3 C pz 28 0.242400 2 C pz
|
||||
|
||||
Vector 13 Occ=0.000000D+00 E=-3.971561D-03 Symmetry=a"
|
||||
MO Center= -7.9D-02, -6.6D-01, 6.2D-15, r^2= 4.3D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
32 0.980351 2 C pz 51 -0.878783 3 C pz
|
||||
28 0.430035 2 C pz 47 -0.396781 3 C pz
|
||||
24 0.389234 2 C pz 13 -0.364967 1 C pz
|
||||
43 -0.330920 3 C pz 61 -0.257005 5 H s
|
||||
63 0.257005 6 H s
|
||||
|
||||
Vector 14 Occ=0.000000D+00 E= 1.514099D-02 Symmetry=a'
|
||||
MO Center= 2.4D-01, 7.4D-01, -7.8D-15, r^2= 1.0D+01
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
29 4.994891 2 C s 48 -4.166015 3 C s
|
||||
10 -2.584866 1 C s 30 -1.550454 2 C px
|
||||
50 -0.744864 3 C py 6 0.410612 1 C s
|
||||
31 -0.380407 2 C py 25 0.255754 2 C s
|
||||
44 0.244879 3 C s 12 0.241867 1 C py
|
||||
|
||||
Vector 15 Occ=0.000000D+00 E= 3.154645D-02 Symmetry=a'
|
||||
MO Center= -1.2D-01, -1.8D-01, 2.5D-15, r^2= 1.5D+01
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
10 -6.857325 1 C s 48 5.088661 3 C s
|
||||
31 3.616750 2 C py 12 2.506423 1 C py
|
||||
50 1.629315 3 C py 29 1.501875 2 C s
|
||||
49 1.049476 3 C px 11 -0.970775 1 C px
|
||||
30 -0.591565 2 C px 6 -0.332740 1 C s
|
||||
|
||||
Vector 16 Occ=0.000000D+00 E= 3.589447D-02 Symmetry=a'
|
||||
MO Center= 1.1D-02, -4.8D-01, 2.8D-15, r^2= 1.2D+01
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
29 -10.349192 2 C s 48 8.431783 3 C s
|
||||
50 2.398979 3 C py 30 1.993194 2 C px
|
||||
31 1.618503 2 C py 10 1.557197 1 C s
|
||||
49 1.525167 3 C px 12 -0.668594 1 C py
|
||||
11 0.494629 1 C px 25 -0.302689 2 C s
|
||||
|
||||
Vector 17 Occ=0.000000D+00 E= 6.066668D-02 Symmetry=a"
|
||||
MO Center= -7.9D-02, 9.5D-01, -4.5D-15, r^2= 9.7D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
13 1.047346 1 C pz 47 -0.216989 3 C pz
|
||||
51 0.187693 3 C pz 5 -0.177876 1 C pz
|
||||
9 -0.177701 1 C pz 63 0.159455 6 H s
|
||||
61 -0.159455 5 H s 43 -0.151960 3 C pz
|
||||
|
||||
Vector 18 Occ=0.000000D+00 E= 6.476570D-02 Symmetry=a'
|
||||
MO Center= -8.1D-01, -4.4D-01, 1.1D-14, r^2= 1.2D+01
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
29 -12.398840 2 C s 48 6.872538 3 C s
|
||||
10 5.366284 1 C s 30 2.868501 2 C px
|
||||
50 2.685135 3 C py 12 -2.206851 1 C py
|
||||
25 -0.325301 2 C s 45 0.191795 3 C px
|
||||
7 0.161154 1 C px 26 0.156029 2 C px
|
||||
|
||||
Vector 19 Occ=0.000000D+00 E= 7.521964D-02 Symmetry=a'
|
||||
MO Center= -4.3D-01, 2.3D-01, -4.8D-15, r^2= 1.4D+01
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
48 5.686879 3 C s 29 -3.576299 2 C s
|
||||
31 2.581039 2 C py 10 -2.177989 1 C s
|
||||
49 2.051152 3 C px 11 -1.913467 1 C px
|
||||
50 0.988052 3 C py 30 0.819239 2 C px
|
||||
27 0.164451 2 C py 12 0.152370 1 C py
|
||||
|
||||
Vector 20 Occ=0.000000D+00 E= 9.467923D-02 Symmetry=a"
|
||||
MO Center= 1.4D-01, -2.7D-01, -1.5D-15, r^2= 1.2D+01
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
13 -1.525778 1 C pz 32 1.210592 2 C pz
|
||||
51 0.632954 3 C pz 47 -0.306523 3 C pz
|
||||
43 -0.181963 3 C pz 9 0.165950 1 C pz
|
||||
|
||||
Vector 21 Occ=0.000000D+00 E= 9.828127D-02 Symmetry=a'
|
||||
MO Center= -4.5D-02, 2.0D-01, -4.6D-15, r^2= 1.0D+01
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
30 -2.352775 2 C px 49 1.414230 3 C px
|
||||
10 1.298022 1 C s 11 1.125534 1 C px
|
||||
12 -1.038773 1 C py 48 -1.026912 3 C s
|
||||
6 -0.538427 1 C s 50 -0.489435 3 C py
|
||||
59 -0.390092 4 H s 69 -0.328578 9 H s
|
||||
|
||||
Vector 22 Occ=0.000000D+00 E= 1.190654D-01 Symmetry=a'
|
||||
MO Center= 7.8D-01, -5.0D-02, 7.9D-16, r^2= 1.2D+01
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
10 11.791688 1 C s 31 -9.531779 2 C py
|
||||
48 -9.440800 3 C s 11 2.927627 1 C px
|
||||
29 -2.278344 2 C s 49 -1.924684 3 C px
|
||||
12 -1.222840 1 C py 44 -0.559931 3 C s
|
||||
30 -0.505679 2 C px 50 0.334078 3 C py
|
||||
|
||||
Vector 23 Occ=0.000000D+00 E= 1.311879D-01 Symmetry=a"
|
||||
MO Center= 2.7D-01, -7.4D-01, -2.0D-15, r^2= 1.1D+01
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
32 -3.171577 2 C pz 51 2.188648 3 C pz
|
||||
13 1.210758 1 C pz 28 0.514047 2 C pz
|
||||
47 -0.419213 3 C pz 24 0.275544 2 C pz
|
||||
43 -0.228625 3 C pz
|
||||
|
||||
Vector 24 Occ=0.000000D+00 E= 1.314926D-01 Symmetry=a'
|
||||
MO Center= 4.6D-01, -1.3D-01, -3.1D-15, r^2= 1.0D+01
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
29 31.507554 2 C s 48 -18.330509 3 C s
|
||||
10 -12.431133 1 C s 12 4.007926 1 C py
|
||||
30 -3.881181 2 C px 50 -3.830042 3 C py
|
||||
49 -2.948985 3 C px 31 -1.816232 2 C py
|
||||
11 -1.265835 1 C px 65 -0.595322 7 H s
|
||||
|
||||
Vector 25 Occ=0.000000D+00 E= 1.614685D-01 Symmetry=a'
|
||||
MO Center= -1.3D-01, -3.2D-01, -1.4D-14, r^2= 1.3D+01
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
48 33.942836 3 C s 10 -26.000326 1 C s
|
||||
31 16.794798 2 C py 29 -7.829997 2 C s
|
||||
50 6.730180 3 C py 12 6.141657 1 C py
|
||||
49 5.449951 3 C px 11 -3.886840 1 C px
|
||||
30 0.955727 2 C px 59 0.610927 4 H s
|
||||
|
||||
Vector 26 Occ=0.000000D+00 E= 1.974235D-01 Symmetry=a'
|
||||
MO Center= 9.4D-01, -1.7D-02, 2.8D-16, r^2= 8.4D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
29 -28.892435 2 C s 48 25.673926 3 C s
|
||||
31 5.772778 2 C py 50 5.315117 3 C py
|
||||
30 5.131580 2 C px 10 3.629374 1 C s
|
||||
49 3.548413 3 C px 12 -1.236121 1 C py
|
||||
59 -1.188892 4 H s 25 1.164715 2 C s
|
||||
|
||||
Vector 27 Occ=0.000000D+00 E= 2.147939D-01 Symmetry=a"
|
||||
MO Center= -4.4D-01, 1.3D+00, 3.1D-14, r^2= 4.1D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
61 1.748344 5 H s 63 -1.748344 6 H s
|
||||
9 -1.505789 1 C pz 13 -0.987759 1 C pz
|
||||
32 0.820197 2 C pz 28 0.445249 2 C pz
|
||||
5 -0.360237 1 C pz 51 -0.332556 3 C pz
|
||||
47 -0.188850 3 C pz
|
||||
|
||||
Vector 28 Occ=0.000000D+00 E= 2.323266D-01 Symmetry=a'
|
||||
MO Center= -6.2D-01, -4.4D-01, -9.0D-16, r^2= 7.6D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
29 -22.018707 2 C s 10 15.544066 1 C s
|
||||
48 6.926046 3 C s 31 -4.578381 2 C py
|
||||
12 -3.936397 1 C py 30 3.768858 2 C px
|
||||
50 2.557325 3 C py 11 2.159149 1 C px
|
||||
67 -2.008085 8 H s 25 1.500570 2 C s
|
||||
|
||||
Vector 29 Occ=0.000000D+00 E= 2.457764D-01 Symmetry=a'
|
||||
MO Center= 1.6D-01, -7.1D-01, 4.9D-16, r^2= 7.2D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
69 -1.962138 9 H s 48 1.799544 3 C s
|
||||
29 -1.553176 2 C s 44 1.425246 3 C s
|
||||
59 1.335377 4 H s 8 -1.062958 1 C py
|
||||
31 1.031688 2 C py 49 0.947497 3 C px
|
||||
11 -0.757399 1 C px 25 -0.684397 2 C s
|
||||
|
||||
Vector 30 Occ=0.000000D+00 E= 2.732933D-01 Symmetry=a'
|
||||
MO Center= 5.1D-01, 4.5D-01, -2.6D-15, r^2= 6.1D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
29 17.381188 2 C s 48 -16.391548 3 C s
|
||||
50 -3.782134 3 C py 31 -2.962925 2 C py
|
||||
65 -1.916480 7 H s 30 -1.874322 2 C px
|
||||
49 -1.837707 3 C px 25 1.765591 2 C s
|
||||
7 -1.277319 1 C px 63 -1.009198 6 H s
|
||||
|
||||
Vector 31 Occ=0.000000D+00 E= 3.167683D-01 Symmetry=a'
|
||||
MO Center= -2.9D-01, 1.3D+00, 6.3D-15, r^2= 7.2D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
10 15.963084 1 C s 29 -7.801876 2 C s
|
||||
48 -6.344066 3 C s 31 -4.946514 2 C py
|
||||
12 -3.992118 1 C py 6 2.939409 1 C s
|
||||
63 -2.201085 6 H s 61 -2.201085 5 H s
|
||||
11 1.973661 1 C px 59 -1.947804 4 H s
|
||||
|
||||
Vector 32 Occ=0.000000D+00 E= 3.547756D-01 Symmetry=a'
|
||||
MO Center= 8.2D-03, -5.0D-01, -3.2D-16, r^2= 7.3D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
29 -8.567989 2 C s 48 6.915179 3 C s
|
||||
49 2.460975 3 C px 31 2.437452 2 C py
|
||||
65 2.079312 7 H s 26 -2.005896 2 C px
|
||||
69 -1.944742 9 H s 67 1.791334 8 H s
|
||||
6 -1.600248 1 C s 45 1.450542 3 C px
|
||||
|
||||
Vector 33 Occ=0.000000D+00 E= 3.739866D-01 Symmetry=a'
|
||||
MO Center= -5.3D-02, -9.1D-01, 1.7D-16, r^2= 4.3D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
29 8.254344 2 C s 48 -7.540715 3 C s
|
||||
44 3.701875 3 C s 25 -3.043250 2 C s
|
||||
27 2.942935 2 C py 46 2.445164 3 C py
|
||||
31 -2.102135 2 C py 50 -1.953667 3 C py
|
||||
45 1.720283 3 C px 26 1.435075 2 C px
|
||||
|
||||
Vector 34 Occ=0.000000D+00 E= 5.950742D-01 Symmetry=a'
|
||||
MO Center= 5.3D-02, 6.7D-02, 3.8D-16, r^2= 4.6D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
48 -4.547254 3 C s 10 3.013968 1 C s
|
||||
31 -2.694295 2 C py 29 1.531369 2 C s
|
||||
27 1.073079 2 C py 46 -0.955633 3 C py
|
||||
12 -0.765623 1 C py 8 0.719909 1 C py
|
||||
6 -0.705756 1 C s 30 -0.635686 2 C px
|
||||
|
||||
|
||||
center of mass
|
||||
--------------
|
||||
x = 0.02073863 y = -0.04832785 z = 0.00000000
|
||||
|
||||
moments of inertia (a.u.)
|
||||
------------------
|
||||
196.719214135138 0.000000001632 0.000000000000
|
||||
0.000000001632 38.898664443072 0.000000000000
|
||||
0.000000000000 0.000000000000 224.373790739139
|
||||
|
||||
Multipole analysis of the density
|
||||
---------------------------------
|
||||
|
||||
L x y z total alpha beta nuclear
|
||||
- - - - ----- ----- ---- -------
|
||||
0 0 0 0 0.000000 -12.000000 -12.000000 24.000000
|
||||
|
||||
1 1 0 0 -0.009755 -0.004877 -0.004877 0.000000
|
||||
1 0 1 0 0.159243 0.079622 0.079622 0.000000
|
||||
1 0 0 1 0.000000 0.000000 0.000000 0.000000
|
||||
|
||||
2 2 0 0 -14.255017 -20.612530 -20.612530 26.970044
|
||||
2 1 1 0 0.081424 0.240333 0.240333 -0.399242
|
||||
2 1 0 1 0.000000 0.000000 0.000000 0.000000
|
||||
2 0 2 0 -14.532522 -68.191062 -68.191062 121.849603
|
||||
2 0 1 1 0.000000 0.000000 0.000000 0.000000
|
||||
2 0 0 2 -16.582652 -11.080523 -11.080523 5.578393
|
||||
|
||||
|
||||
Parallel integral file used 39 records with 0 large values
|
||||
|
||||
|
||||
Task times cpu: 1.6s wall: 2.8s
|
||||
|
||||
|
||||
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: 174 174 9598 1589 6247 0 0 0
|
||||
number of processes/call 1.12e+00 1.20e+00 1.00e+00 0.00e+00 0.00e+00
|
||||
bytes total: 1.10e+07 2.48e+06 3.83e+06 0.00e+00 0.00e+00 0.00e+00
|
||||
bytes remote: 5.86e+06 8.18e+05 2.29e+06 0.00e+00 0.00e+00 0.00e+00
|
||||
Max memory consumed for GA by this process: 494304 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 24 52
|
||||
current total bytes 0 0
|
||||
maximum total bytes 9907776 22513384
|
||||
maximum total K-bytes 9908 22514
|
||||
maximum total M-bytes 10 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: 1.6s wall: 3.0s
|
||||
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