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m11-l test
This commit is contained in:
Niri Govind
parent
d8853b84e7
commit
b497fa1ddf
2 changed files with 847 additions and 0 deletions
26
QA/tests/m11-l_ch3/m11-l_ch3.nw
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26
QA/tests/m11-l_ch3/m11-l_ch3.nw
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@ -0,0 +1,26 @@
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echo
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title m11-l_ch3
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start m11-l_ch3
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geometry units angstroms
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C 0.000000 0.000000 0.000000
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H 0.000000 1.078000 0.000000
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H 0.933000 -0.539000 0.000000
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H -0.933000 -0.539000 0.000000
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end
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basis
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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 2
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iterations 50
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print intermediate energy info
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xc m11-l
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decomp
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grid lebedev 99 14
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direct
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end
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task dft
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821
QA/tests/m11-l_ch3/m11-l_ch3.out
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821
QA/tests/m11-l_ch3/m11-l_ch3.out
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argument 1 = m11-l_ch3.nw
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============================== echo of input deck ==============================
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echo
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title m11-l_ch3
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start m11-l_ch3
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geometry units angstroms
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C 0.000000 0.000000 0.000000
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H 0.000000 1.078000 0.000000
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H 0.933000 -0.539000 0.000000
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H -0.933000 -0.539000 0.000000
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end
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basis
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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 2
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iterations 50
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print intermediate energy info
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xc m11-l
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decomp
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grid lebedev 99 14
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direct
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end
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task dft
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================================================================================
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Northwest Computational Chemistry Package (NWChem) 6.1
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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 = Thu Feb 2 22:07:35 2012
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compiled = Thu_Feb_02_21:30:19_2012
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source = /home/niri/nwchem/nwchem-trunk
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nwchem branch = Development
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input = m11-l_ch3.nw
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prefix = m11-l_ch3.
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data base = ./m11-l_ch3.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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m11-l_ch3
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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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D3H symmetry detected
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------
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auto-z
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------
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Looking for out-of-plane bends
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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 0.00000000 0.00000000 0.00000000
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2 H 1.0000 0.76202621 0.76202621 0.00000000
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3 H 1.0000 0.27892095 -1.04094716 0.00000000
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4 H 1.0000 -1.04094716 0.27892095 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.) 9.6892125313
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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 D3h
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Group number 27
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Group order 12
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No. of unique centers 2
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Symmetry unique atoms
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1 2
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Z-matrix (autoz)
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--------
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Units are Angstrom for bonds and degrees for angles
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Type Name I J K L M Value
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----------- -------- ----- ----- ----- ----- ----- ----------
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1 Stretch 1 2 1.07767
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2 Stretch 1 3 1.07767
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3 Stretch 1 4 1.07767
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4 Bend 2 1 3 120.00000
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5 Bend 2 1 4 120.00000
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6 Bend 3 1 4 120.00000
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7 Torsion 2 1 3 4 180.00000
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8 Torsion 2 1 4 3 180.00000
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9 Torsion 3 1 2 4 180.00000
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10 Torsion 2 4 1 3 180.00000
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11 Torsion 3 2 1 4 180.00000
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12 Torsion 2 3 1 4 180.00000
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XYZ format geometry
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-------------------
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4
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geometry
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C 0.00000000 0.00000000 0.00000000
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H 0.76202621 0.76202621 0.00000000
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H 0.27892095 -1.04094716 0.00000000
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H -1.04094716 0.27892095 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 H | 1 C | 2.03650 | 1.07767
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3 H | 1 C | 2.03650 | 1.07767
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4 H | 1 C | 2.03650 | 1.07767
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------------------------------------------------------------------------------
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number of included internuclear distances: 3
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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 | 120.00
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2 H | 1 C | 4 H | 120.00
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3 H | 1 C | 4 H | 120.00
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------------------------------------------------------------------------------
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number of included internuclear angles: 3
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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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m11-l_ch3
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Caching 1-el integrals
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Rotation of axis
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General Information
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-------------------
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SCF calculation type: DFT
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Wavefunction type: spin polarized.
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No. of atoms : 4
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No. of electrons : 9
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Alpha electrons : 5
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Beta electrons : 4
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Charge : 0
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Spin multiplicity: 2
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Use of symmetry is: on ; symmetry adaption is: on
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Maximum number of iterations: 50
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This is a Direct SCF calculation.
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AO basis - number of functions: 25
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number of shells: 14
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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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M11-L Method XC Functional
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M11-L gradient correction 1.000
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M11-L Correlation Potential 1.000
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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: Mura-Knowles
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Angular quadrature: Lebedev.
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Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
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--- ---------- --------- --------- ---------
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C 0.70 99 7.0 590
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H 0.35 99 6.0 590
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Grid pruning is: on
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Number of quadrature shells: 198
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Spatial weights used: Erf1
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Convergence Information
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-----------------------
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Convergence aids based upon iterative change in
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total energy or number of iterations.
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Levelshifting, if invoked, occurs when the
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HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
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DIIS, if invoked, will attempt to extrapolate
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using up to (NFOCK): 10 stored Fock matrices.
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Damping( 0%) Levelshifting(0.5) DIIS
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--------------- ------------------- ---------------
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dE on: start ASAP start
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dE off: 2 iters 50 iters 50 iters
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Screening Tolerance Information
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-------------------------------
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Density screening/tol_rho: 1.00D-10
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AO Gaussian exp screening on grid/accAOfunc: 14
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CD Gaussian exp screening on grid/accCDfunc: 20
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XC Gaussian exp screening on grid/accXCfunc: 20
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Schwarz screening/accCoul: 1.00D-08
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Superposition of Atomic Density Guess
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-------------------------------------
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Sum of atomic energies: -39.15818925
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Non-variational initial energy
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------------------------------
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Total energy = -39.482930
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1-e energy = -70.490914
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2-e energy = 21.318771
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HOMO = -0.169567
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LUMO = 0.073149
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Symmetry analysis of molecular orbitals - initial alpha
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-------------------------------------------------------
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Numbering of irreducible representations:
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1 a1' 2 a1" 3 a2' 4 a2" 5 e'
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6 e"
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Orbital symmetries:
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1 a1' 2 a1' 3 e' 4 e' 5 a2"
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6 a1' 7 e' 8 e' 9 a2" 10 a1'
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11 e' 12 e' 13 e' 14 e' 15 a2"
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Symmetry analysis of molecular orbitals - initial beta
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------------------------------------------------------
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Numbering of irreducible representations:
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1 a1' 2 a1" 3 a2' 4 a2" 5 e'
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6 e"
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|
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Orbital symmetries:
|
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|
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1 a1' 2 a1' 3 e' 4 e' 5 a2"
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6 a1' 7 e' 8 e' 9 a2" 10 a1'
|
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11 e' 12 e' 13 e' 14 e' 15 a2"
|
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|
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Time after variat. SCF: 0.1
|
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Time prior to 1st pass: 0.1
|
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|
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Grid_pts file = ./m11-l_ch3.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 = 12 Max. recs in file = 69570
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|
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|
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Memory utilization after 1st SCF pass:
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Heap Space remaining (MW): 12.96 12957928
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Stack Space remaining (MW): 13.11 13106848
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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 -39.8108761087 -4.95D+01 4.20D-03 3.75D-02 0.4
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4.45D-03 6.55D-02
|
||||
d= 0,ls=0.0,diis 2 -39.8215175459 -1.06D-02 1.69D-03 8.14D-04 0.6
|
||||
1.62D-03 1.47D-03
|
||||
d= 0,ls=0.0,diis 3 -39.8216632999 -1.46D-04 1.19D-03 1.29D-03 0.9
|
||||
6.48D-04 7.20D-04
|
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d= 0,ls=0.0,diis 4 -39.8223025255 -6.39D-04 6.89D-05 3.54D-06 1.1
|
||||
1.87D-04 2.31D-05
|
||||
d= 0,ls=0.0,diis 5 -39.8223141519 -1.16D-05 2.99D-05 1.89D-07 1.3
|
||||
2.97D-05 2.16D-07
|
||||
d= 0,ls=0.0,diis 6 -39.8223144155 -2.64D-07 6.92D-06 1.87D-08 1.6
|
||||
3.45D-06 8.56D-09
|
||||
|
||||
|
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Total DFT energy = -39.822314415450
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One electron energy = -71.583694625354
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Coulomb energy = 28.577066795954
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Exchange energy = -6.492664686654
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Correlation energy = -0.012234430652
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Nuclear repulsion energy = 9.689212531256
|
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|
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Numeric. integr. density = 8.999999915025
|
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|
||||
Total iterative time = 1.5s
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|
||||
|
||||
|
||||
Occupations of the irreducible representations
|
||||
----------------------------------------------
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||||
|
||||
irrep alpha beta
|
||||
-------- -------- --------
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||||
a1' 2.0 2.0
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||||
a1" 0.0 0.0
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||||
a2' 0.0 0.0
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||||
a2" 1.0 0.0
|
||||
e' 2.0 2.0
|
||||
e" 0.0 0.0
|
||||
|
||||
|
||||
DFT Final Alpha Molecular Orbital Analysis
|
||||
------------------------------------------
|
||||
|
||||
Vector 1 Occ=1.000000D+00 E=-1.036271D+01 Symmetry=a1'
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||||
MO Center= 2.5D-18, -3.0D-18, -1.0D-21, r^2= 2.7D-02
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||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
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----- ------------ --------------- ----- ------------ ---------------
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1 1.000319 1 C s
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Vector 2 Occ=1.000000D+00 E=-6.768996D-01 Symmetry=a1'
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MO Center= 4.2D-17, 2.2D-16, 1.4D-19, r^2= 9.1D-01
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Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
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----- ------------ --------------- ----- ------------ ---------------
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2 0.429276 1 C s 6 0.382210 1 C s
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1 -0.199478 1 C s
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Vector 3 Occ=1.000000D+00 E=-4.013794D-01 Symmetry=e'
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MO Center= 7.5D-02, 2.4D-01, 5.6D-33, r^2= 1.2D+00
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Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
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----- ------------ --------------- ----- ------------ ---------------
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3 0.387804 1 C px 20 0.272431 2 H s
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4 0.235876 1 C py 7 0.199872 1 C px
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24 -0.193688 4 H s 21 0.171355 2 H s
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Vector 4 Occ=1.000000D+00 E=-4.013794D-01 Symmetry=e'
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MO Center= -7.5D-02, -2.4D-01, 1.2D-32, r^2= 1.2D+00
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Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
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----- ------------ --------------- ----- ------------ ---------------
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||||
4 0.387804 1 C py 22 -0.269114 3 H s
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||||
3 -0.235876 1 C px 24 0.202750 4 H s
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||||
8 0.199872 1 C py 23 -0.169269 3 H s
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||||
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||||
Vector 5 Occ=1.000000D+00 E=-1.974374D-01 Symmetry=a2"
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||||
MO Center= 1.0D-17, -1.2D-17, -6.8D-17, r^2= 1.3D+00
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||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
5 0.570821 1 C pz 9 0.488817 1 C pz
|
||||
|
||||
Vector 6 Occ=0.000000D+00 E=-2.214130D-02 Symmetry=a1'
|
||||
MO Center= -6.2D-17, -8.0D-17, 1.4D-17, r^2= 7.3D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
10 1.509460 1 C s 6 -0.630578 1 C s
|
||||
|
||||
Vector 7 Occ=0.000000D+00 E=-5.560018D-03 Symmetry=e'
|
||||
MO Center= 3.0D-02, -1.3D-01, 1.2D-18, r^2= 9.7D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
11 1.177952 1 C px 12 0.339629 1 C py
|
||||
21 -0.286230 2 H s 25 0.280047 4 H s
|
||||
|
||||
Vector 8 Occ=0.000000D+00 E=-5.560018D-03 Symmetry=e'
|
||||
MO Center= -3.0D-02, 1.3D-01, -2.3D-18, r^2= 9.7D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
12 1.177952 1 C py 11 -0.339629 1 C px
|
||||
23 0.326940 3 H s 25 -0.168825 4 H s
|
||||
21 -0.158116 2 H s
|
||||
|
||||
Vector 9 Occ=0.000000D+00 E= 3.166162D-02 Symmetry=a2"
|
||||
MO Center= -7.6D-18, -6.9D-18, -2.2D-18, r^2= 9.0D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
13 1.146853 1 C pz 9 -0.431641 1 C pz
|
||||
5 -0.233636 1 C pz
|
||||
|
||||
Vector 10 Occ=0.000000D+00 E= 1.433481D-01 Symmetry=a1'
|
||||
MO Center= -1.1D-14, 2.1D-14, 6.1D-17, r^2= 4.0D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
6 2.271284 1 C s 21 -1.422503 2 H s
|
||||
23 -1.422503 3 H s 25 -1.422503 4 H s
|
||||
10 1.144275 1 C s 2 0.180245 1 C s
|
||||
20 -0.152976 2 H s 22 -0.152976 3 H s
|
||||
24 -0.152976 4 H s
|
||||
|
||||
Vector 11 Occ=0.000000D+00 E= 1.571144D-01 Symmetry=e'
|
||||
MO Center= -2.5D-01, -2.3D-01, 2.4D-17, r^2= 3.1D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
25 1.806415 4 H s 23 -1.765654 3 H s
|
||||
7 1.130966 1 C px 8 -1.087128 1 C py
|
||||
11 0.246354 1 C px 3 0.241321 1 C px
|
||||
12 -0.236805 1 C py 4 -0.231966 1 C py
|
||||
|
||||
Vector 12 Occ=0.000000D+00 E= 1.571144D-01 Symmetry=e'
|
||||
MO Center= 2.5D-01, 2.3D-01, 3.5D-30, r^2= 3.1D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
21 2.062335 2 H s 8 -1.130966 1 C py
|
||||
7 -1.087128 1 C px 23 -1.066467 3 H s
|
||||
25 -0.995868 4 H s 12 -0.246354 1 C py
|
||||
4 -0.241321 1 C py 11 -0.236805 1 C px
|
||||
3 -0.231966 1 C px 20 0.159156 2 H s
|
||||
|
||||
Vector 13 Occ=0.000000D+00 E= 6.196736D-01 Symmetry=e'
|
||||
MO Center= 1.4D-02, 1.5D-01, 3.0D-18, r^2= 2.7D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
8 1.602625 1 C py 4 -0.863234 1 C py
|
||||
7 -0.750156 1 C px 12 -0.460625 1 C py
|
||||
3 0.404063 1 C px 22 0.311257 3 H s
|
||||
23 0.262416 3 H s 11 0.215609 1 C px
|
||||
24 -0.203563 4 H s 25 -0.171621 4 H s
|
||||
|
||||
Vector 14 Occ=0.000000D+00 E= 6.196736D-01 Symmetry=e'
|
||||
MO Center= -1.4D-02, -1.5D-01, -1.3D-31, r^2= 2.7D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
7 1.602625 1 C px 3 -0.863234 1 C px
|
||||
8 0.750156 1 C py 11 -0.460625 1 C px
|
||||
4 -0.404063 1 C py 20 -0.297232 2 H s
|
||||
21 -0.250592 2 H s 24 0.241882 4 H s
|
||||
12 -0.215609 1 C py 25 0.203927 4 H s
|
||||
|
||||
Vector 15 Occ=0.000000D+00 E= 6.228691D-01 Symmetry=a2"
|
||||
MO Center= 8.3D-30, 7.8D-29, 3.3D-19, r^2= 2.7D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
9 1.391081 1 C pz 5 -1.097696 1 C pz
|
||||
13 -0.553286 1 C pz
|
||||
|
||||
|
||||
DFT Final Beta Molecular Orbital Analysis
|
||||
-----------------------------------------
|
||||
|
||||
Vector 1 Occ=1.000000D+00 E=-1.034677D+01 Symmetry=a1'
|
||||
MO Center= 1.0D-20, -1.1D-20, 2.2D-40, r^2= 2.7D-02
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
1 1.002128 1 C s
|
||||
|
||||
Vector 2 Occ=1.000000D+00 E=-6.173181D-01 Symmetry=a1'
|
||||
MO Center= 2.6D-16, 7.8D-18, 3.2D-20, r^2= 9.8D-01
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
2 0.395298 1 C s 6 0.337801 1 C s
|
||||
1 -0.190433 1 C s 20 0.152813 2 H s
|
||||
22 0.152813 3 H s 24 0.152813 4 H s
|
||||
|
||||
Vector 3 Occ=1.000000D+00 E=-3.803868D-01 Symmetry=e'
|
||||
MO Center= -2.0D-01, -1.8D-01, 8.9D-34, r^2= 1.3D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
3 0.302754 1 C px 4 -0.292015 1 C py
|
||||
24 -0.263829 4 H s 22 0.258385 3 H s
|
||||
25 -0.181007 4 H s 23 0.177273 3 H s
|
||||
7 0.150651 1 C px
|
||||
|
||||
Vector 4 Occ=1.000000D+00 E=-3.803868D-01 Symmetry=e'
|
||||
MO Center= 2.0D-01, 1.8D-01, 1.3D-16, r^2= 1.3D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
4 0.302754 1 C py 20 0.301500 2 H s
|
||||
3 0.292015 1 C px 21 0.206853 2 H s
|
||||
22 -0.155465 3 H s 8 0.150651 1 C py
|
||||
|
||||
Vector 5 Occ=0.000000D+00 E=-9.675899D-02 Symmetry=a2"
|
||||
MO Center= -9.9D-33, -6.8D-33, -1.9D-20, r^2= 3.4D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
13 0.519601 1 C pz 5 0.397079 1 C pz
|
||||
9 0.355315 1 C pz
|
||||
|
||||
Vector 6 Occ=0.000000D+00 E=-3.750984D-02 Symmetry=a1'
|
||||
MO Center= -1.1D-16, -1.4D-16, 1.1D-34, r^2= 7.6D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
10 1.591959 1 C s 6 -0.594360 1 C s
|
||||
21 -0.211818 2 H s 23 -0.211818 3 H s
|
||||
25 -0.211818 4 H s
|
||||
|
||||
Vector 7 Occ=0.000000D+00 E=-1.914043D-02 Symmetry=e'
|
||||
MO Center= -1.5D-01, -3.5D-02, -2.7D-19, r^2= 9.7D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
12 1.083765 1 C py 11 0.601198 1 C px
|
||||
21 -0.367007 2 H s 23 0.274531 3 H s
|
||||
|
||||
Vector 8 Occ=0.000000D+00 E=-1.914043D-02 Symmetry=e'
|
||||
MO Center= 1.5D-01, 3.5D-02, 3.2D-34, r^2= 9.7D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
11 1.083765 1 C px 12 -0.601198 1 C py
|
||||
25 0.370392 4 H s 23 -0.265282 3 H s
|
||||
|
||||
Vector 9 Occ=0.000000D+00 E= 9.931524D-03 Symmetry=a2"
|
||||
MO Center= 2.0D-35, 3.0D-36, -1.7D-20, r^2= 7.5D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
13 1.075227 1 C pz 9 -0.728893 1 C pz
|
||||
5 -0.302236 1 C pz
|
||||
|
||||
Vector 10 Occ=0.000000D+00 E= 1.395018D-01 Symmetry=a1'
|
||||
MO Center= -3.3D-16, -5.6D-17, 1.9D-32, r^2= 3.8D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
6 2.245617 1 C s 21 -1.397998 2 H s
|
||||
23 -1.397998 3 H s 25 -1.397998 4 H s
|
||||
10 1.070382 1 C s 2 0.270528 1 C s
|
||||
20 -0.156717 2 H s 22 -0.156717 3 H s
|
||||
24 -0.156717 4 H s
|
||||
|
||||
Vector 11 Occ=0.000000D+00 E= 1.404510D-01 Symmetry=e'
|
||||
MO Center= -2.0D-01, -2.5D-01, -6.8D-33, r^2= 2.9D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
23 1.767719 3 H s 25 -1.672881 4 H s
|
||||
8 1.132821 1 C py 7 -1.029582 1 C px
|
||||
4 0.282730 1 C py 3 -0.256964 1 C px
|
||||
12 0.226893 1 C py 11 -0.206215 1 C px
|
||||
22 0.157582 3 H s
|
||||
|
||||
Vector 12 Occ=0.000000D+00 E= 1.404510D-01 Symmetry=e'
|
||||
MO Center= 2.0D-01, 2.5D-01, 1.7D-32, r^2= 2.9D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
21 1.986431 2 H s 7 -1.132821 1 C px
|
||||
25 -1.075347 4 H s 8 -1.029582 1 C py
|
||||
23 -0.911084 3 H s 3 -0.282730 1 C px
|
||||
4 -0.256964 1 C py 11 -0.226893 1 C px
|
||||
12 -0.206215 1 C py 20 0.177079 2 H s
|
||||
|
||||
Vector 13 Occ=0.000000D+00 E= 5.993951D-01 Symmetry=e'
|
||||
MO Center= 1.6D-01, -6.0D-03, 3.0D-18, r^2= 2.6D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
7 1.698814 1 C px 3 -0.918289 1 C px
|
||||
8 -0.667562 1 C py 11 -0.442105 1 C px
|
||||
25 0.379010 4 H s 4 0.360849 1 C py
|
||||
24 0.273743 4 H s 23 -0.226628 3 H s
|
||||
12 0.173728 1 C py 22 -0.163684 3 H s
|
||||
|
||||
Vector 14 Occ=0.000000D+00 E= 5.993951D-01 Symmetry=e'
|
||||
MO Center= -1.6D-01, 6.0D-03, -8.5D-33, r^2= 2.6D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
8 1.698814 1 C py 4 -0.918289 1 C py
|
||||
7 0.667562 1 C px 12 -0.442105 1 C py
|
||||
3 -0.360849 1 C px 21 -0.349665 2 H s
|
||||
23 0.306799 3 H s 20 -0.252548 2 H s
|
||||
22 0.221588 3 H s 11 -0.173728 1 C px
|
||||
|
||||
Vector 15 Occ=0.000000D+00 E= 7.468274D-01 Symmetry=a2"
|
||||
MO Center= -2.1D-17, -1.8D-17, -8.4D-19, r^2= 2.2D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
9 1.304925 1 C pz 5 -1.156002 1 C pz
|
||||
13 -0.460958 1 C pz
|
||||
|
||||
|
||||
alpha - beta orbital overlaps
|
||||
-----------------------------
|
||||
|
||||
|
||||
alpha 1 2 3 4 5 6 7 8 9 10
|
||||
beta 1 2 4 3 5 6 7 8 9 10
|
||||
overlap 1.000 0.998 0.966 0.966 0.929 0.998 0.708 0.708 0.926 0.995
|
||||
|
||||
|
||||
alpha 11 12 13 14 15 16 17 18 19 20
|
||||
beta 11 12 13 14 15 16 19 17 18 20
|
||||
overlap 0.996 0.996 0.725 0.725 0.993 0.971 0.966 0.930 0.930 0.777
|
||||
|
||||
|
||||
alpha 21 22 23 24 25
|
||||
beta 21 24 23 22 25
|
||||
overlap 0.777 0.992 0.985 0.985 1.000
|
||||
|
||||
--------------------------
|
||||
Expectation value of S2:
|
||||
--------------------------
|
||||
<S2> = 0.7571 (Exact = 0.7500)
|
||||
|
||||
|
||||
center of mass
|
||||
--------------
|
||||
x = 0.00000000 y = 0.00000000 z = 0.00000000
|
||||
|
||||
moments of inertia (a.u.)
|
||||
------------------
|
||||
6.269658297302 0.000000000000 0.000000000000
|
||||
0.000000000000 6.269658297302 0.000000000000
|
||||
0.000000000000 0.000000000000 12.539316594605
|
||||
|
||||
Multipole analysis of the density
|
||||
---------------------------------
|
||||
|
||||
L x y z total alpha beta nuclear
|
||||
- - - - ----- ----- ---- -------
|
||||
0 0 0 0 0.000000 -5.000000 -4.000000 9.000000
|
||||
|
||||
1 1 0 0 0.000000 0.000000 0.000000 0.000000
|
||||
1 0 1 0 0.000000 0.000000 0.000000 0.000000
|
||||
1 0 0 1 0.000000 0.000000 0.000000 0.000000
|
||||
|
||||
2 2 0 0 -5.365375 -6.081756 -5.504598 6.220979
|
||||
2 1 1 0 0.000000 0.000000 0.000000 0.000000
|
||||
2 1 0 1 0.000000 0.000000 0.000000 0.000000
|
||||
2 0 2 0 -5.365375 -6.081756 -5.504598 6.220979
|
||||
2 0 1 1 0.000000 0.000000 0.000000 0.000000
|
||||
2 0 0 2 -7.014139 -4.943861 -2.070278 0.000000
|
||||
|
||||
|
||||
Task times cpu: 1.6s wall: 2.3s
|
||||
|
||||
|
||||
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: 306 306 4394 1233 2667 0 0 0
|
||||
number of processes/call 1.46e+00 1.21e+00 1.22e+00 0.00e+00 0.00e+00
|
||||
bytes total: 3.55e+06 9.82e+05 1.90e+06 0.00e+00 0.00e+00 0.00e+00
|
||||
bytes remote: 1.55e+06 2.44e+05 8.75e+05 0.00e+00 0.00e+00 0.00e+00
|
||||
Max memory consumed for GA by this process: 187416 bytes
|
||||
|
||||
MA_summarize_allocated_blocks: starting scan ...
|
||||
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
|
||||
MA usage statistics:
|
||||
|
||||
allocation statistics:
|
||||
heap stack
|
||||
---- -----
|
||||
current number of blocks 0 0
|
||||
maximum number of blocks 23 51
|
||||
current total bytes 0 0
|
||||
maximum total bytes 1194184 22511456
|
||||
maximum total K-bytes 1195 22512
|
||||
maximum total M-bytes 2 23
|
||||
|
||||
|
||||
CITATION
|
||||
--------
|
||||
Please cite the following reference when publishing
|
||||
results obtained with NWChem:
|
||||
|
||||
M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
|
||||
T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
|
||||
E. Apra, T.L. Windus, W.A. de Jong
|
||||
"NWChem: a comprehensive and scalable open-source
|
||||
solution for large scale molecular simulations"
|
||||
Comput. Phys. Commun. 181, 1477 (2010)
|
||||
doi:10.1016/j.cpc.2010.04.018
|
||||
|
||||
AUTHORS & CONTRIBUTORS
|
||||
----------------------
|
||||
E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma,
|
||||
M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond,
|
||||
J. Autschbach, F. Aquino, J. Mullin, 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: 3.6s
|
||||
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Reference in a new issue