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1429 lines
63 KiB
Text
1429 lines
63 KiB
Text
argument 1 = sad_ch3hf.nw
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============================== echo of input deck ==============================
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echo
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start ch3hf
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# $Id$
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title "Find the saddle point for CH3 + HF <-> CH4 + F"
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geometry autosym
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c 0.000 0.000 -1.220
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h 0.000 0.000 0.029
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h 1.063 0.000 -1.407
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h -0.531 -0.921 -1.407
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h -0.531 0.921 -1.407
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f 0.000 0.000 1.279
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end
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basis
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c library 3-21g; h library 3-21g; f library 3-21g
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end
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scf; doublet; uhf; thresh 1e-6; print none; end
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task scf saddle
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================================================================================
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Northwest Computational Chemistry Package (NWChem) 6.0
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------------------------------------------------------
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Environmental Molecular Sciences Laboratory
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Pacific Northwest National Laboratory
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Richland, WA 99352
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Copyright (c) 1994-2010
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Pacific Northwest National Laboratory
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Battelle Memorial Institute
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NWChem is an open-source computational chemistry package
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distributed under the terms of the
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Educational Community License (ECL) 2.0
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A copy of the license is included with this distribution
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in the LICENSE.TXT file
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ACKNOWLEDGMENT
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--------------
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This software and its documentation were developed at the
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EMSL at Pacific Northwest National Laboratory, a multiprogram
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national laboratory, operated for the U.S. Department of Energy
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by Battelle under Contract Number DE-AC05-76RL01830. Support
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for this work was provided by the Department of Energy Office
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of Biological and Environmental Research, Office of Basic
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Energy Sciences, and the Office of Advanced Scientific Computing.
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Job information
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---------------
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hostname = arcen
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program = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../bin/LINUX64/nwchem
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date = Mon Oct 25 15:28:49 2010
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compiled = Mon_Oct_25_14:31:37_2010
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source = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev
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nwchem branch = Development
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input = sad_ch3hf.nw
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prefix = ch3hf.
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data base = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3hf.db
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status = startup
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nproc = 4
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time left = -1s
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Memory information
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------------------
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heap = 16384001 doubles = 125.0 Mbytes
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stack = 16384001 doubles = 125.0 Mbytes
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global = 32768000 doubles = 250.0 Mbytes (distinct from heap & stack)
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total = 65536002 doubles = 500.0 Mbytes
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verify = yes
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hardfail = no
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Directory information
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---------------------
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0 permanent = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir
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0 scratch = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir
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NWChem Input Module
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-------------------
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Find the saddle point for CH3 + HF <-> CH4 + F
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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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C3V symmetry detected
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------
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auto-z
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------
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autoz: The atoms group into disjoint clusters
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cluster 1: 1 2 3 4 5
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cluster 2: 6
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Connecting clusters 1 2 via atoms 2 6 r = 1.25
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autoz: regenerating connections with new bonds
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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 1.21994737
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2 h 1.0000 0.00000000 0.00000000 -0.02905263
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3 h 1.0000 -0.75170608 -0.75170608 1.40694738
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4 h 1.0000 1.02684960 -0.27514352 1.40694738
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5 h 1.0000 -0.27514352 1.02684960 1.40694738
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6 f 9.0000 0.00000000 0.00000000 -1.27905263
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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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f 18.998400
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Effective nuclear repulsion energy (a.u.) 33.3083049854
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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 C3v
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Group number 17
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Group order 6
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No. of unique centers 4
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Symmetry unique atoms
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1 2 3 6
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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 1.24900
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2 Stretch 1 3 1.07939
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3 Stretch 1 4 1.07939
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4 Stretch 1 5 1.07939
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5 Stretch 2 6 1.25000
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6 Bend 2 1 3 99.97656
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7 Bend 2 1 4 99.97656
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8 Bend 2 1 5 99.97656
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9 Bend 3 1 4 117.06359
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10 Bend 3 1 5 117.06359
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11 Bend 4 1 5 117.06359
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12 Bend 6 1 3 99.97656
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13 Bend 6 1 4 99.97656
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14 Bend 6 1 5 99.97656
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15 Torsion 1 3 2 6 180.00000
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16 Torsion 1 4 2 6 180.00000
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17 Torsion 1 5 2 6 -180.00000
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XYZ format geometry
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-------------------
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6
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geometry
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c 0.00000000 0.00000000 1.21994737
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h 0.00000000 0.00000000 -0.02905263
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h -0.75170608 -0.75170608 1.40694738
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h 1.02684960 -0.27514352 1.40694738
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h -0.27514352 1.02684960 1.40694738
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f 0.00000000 0.00000000 -1.27905263
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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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3 h | 1 c | 2.03976 | 1.07939
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4 h | 1 c | 2.03976 | 1.07939
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5 h | 1 c | 2.03976 | 1.07939
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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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3 h | 1 c | 4 h | 117.06
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3 h | 1 c | 5 h | 117.06
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4 h | 1 c | 5 h | 117.06
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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: .nwchemrc
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library file name is: </home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/basis/libraries/>
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Basis "ao basis" -> "" (cartesian)
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-----
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c (Carbon)
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----------
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Exponent Coefficients
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-------------- ---------------------------------------------------------
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1 S 1.72256000E+02 0.061767
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1 S 2.59109000E+01 0.358794
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1 S 5.53335000E+00 0.700713
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2 S 3.66498000E+00 -0.395897
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2 S 7.70545000E-01 1.215840
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3 P 3.66498000E+00 0.236460
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3 P 7.70545000E-01 0.860619
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4 S 1.95857000E-01 1.000000
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5 P 1.95857000E-01 1.000000
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h (Hydrogen)
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------------
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Exponent Coefficients
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-------------- ---------------------------------------------------------
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1 S 5.44717800E+00 0.156285
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1 S 8.24547000E-01 0.904691
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2 S 1.83192000E-01 1.000000
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f (Fluorine)
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------------
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Exponent Coefficients
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-------------- ---------------------------------------------------------
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1 S 4.13801000E+02 0.058548
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1 S 6.22446000E+01 0.349308
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1 S 1.34340000E+01 0.709632
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2 S 9.77759000E+00 -0.407327
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2 S 2.08617000E+00 1.223140
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3 P 9.77759000E+00 0.246680
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3 P 2.08617000E+00 0.852321
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4 S 4.82383000E-01 1.000000
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5 P 4.82383000E-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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c 3-21g 5 9 3s2p
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h 3-21g 2 2 2s
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f 3-21g 5 9 3s2p
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NWChem Geometry Optimization
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----------------------------
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Find the saddle point for CH3 + HF <-> CH4 + F
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maximum gradient threshold (gmax) = 0.000450
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rms gradient threshold (grms) = 0.000300
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maximum cartesian step threshold (xmax) = 0.001800
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rms cartesian step threshold (xrms) = 0.001200
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fixed trust radius (trust) = 0.100000
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maximum step size to saddle (sadstp) = 0.100000
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energy precision (eprec) = 1.0D-07
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maximum number of steps (nptopt) = 20
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initial hessian option (inhess) = 0
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line search option (linopt) = 0
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hessian update option (modupd) = 2
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saddle point option (modsad) = 1
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initial eigen-mode to follow (moddir) = 0
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initial variable to follow (vardir) = 0
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follow first negative mode (firstneg) = T
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apply conjugacy (opcg) = F
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source of zmatrix = autoz
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-----------------------
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Transition State Search
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-----------------------
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Names of Z-matrix variables
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1 2 3 4 5
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6 7 8 9 10
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11 12 13 14 15
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16 17
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Variables with the same non-blank name are constrained to be equal
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Using diagonal initial Hessian
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Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10
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--------
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Step 0
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--------
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Geometry "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 1.21994737
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2 h 1.0000 0.00000000 0.00000000 -0.02905263
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3 h 1.0000 -0.75170608 -0.75170608 1.40694738
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4 h 1.0000 1.02684960 -0.27514352 1.40694738
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5 h 1.0000 -0.27514352 1.02684960 1.40694738
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6 f 9.0000 0.00000000 0.00000000 -1.27905263
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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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f 18.998400
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Effective nuclear repulsion energy (a.u.) 33.3083049854
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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 C3v
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Group number 17
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Group order 6
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No. of unique centers 4
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Symmetry unique atoms
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1 2 3 6
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@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
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@ ---- ---------------- -------- -------- -------- -------- -------- --------
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@ 0 -138.77951200 0.0D+00 0.01611 0.00622 0.00000 0.00000 0.5
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ok ok
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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 Gradient
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----------- -------- ----- ----- ----- ----- ----- ---------- ----------
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1 Stretch 1 2 1.24900 0.01263
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2 Stretch 1 3 1.07939 0.00197
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3 Stretch 1 4 1.07939 0.00197
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4 Stretch 1 5 1.07939 0.00197
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5 Stretch 2 6 1.25000 -0.01611
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6 Bend 2 1 3 99.97656 -0.00571
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7 Bend 2 1 4 99.97656 -0.00571
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8 Bend 2 1 5 99.97656 -0.00571
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9 Bend 3 1 4 117.06359 0.00328
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10 Bend 3 1 5 117.06359 0.00328
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11 Bend 4 1 5 117.06359 0.00328
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12 Bend 6 1 3 99.97656 -0.00571
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13 Bend 6 1 4 99.97656 -0.00571
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14 Bend 6 1 5 99.97656 -0.00571
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15 Torsion 1 3 2 6 180.00000 0.00000
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16 Torsion 1 4 2 6 180.00000 0.00000
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17 Torsion 1 5 2 6 -180.00000 0.00000
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Hessian eigenvalues: positive= 17 negative= 0 zero= 0
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Initial step taken uphill
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The mode being followed to the saddle point
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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 Sadmode
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----------- -------- ----- ----- ----- ----- ----- ---------- ----------
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1 Stretch 1 2 1.24900 0.49667
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2 Stretch 1 3 1.07939 0.00000
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3 Stretch 1 4 1.07939 0.00000
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4 Stretch 1 5 1.07939 0.00000
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5 Stretch 2 6 1.25000 -0.63339
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6 Bend 2 1 3 99.97656 -0.22443
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7 Bend 2 1 4 99.97656 -0.22443
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8 Bend 2 1 5 99.97656 -0.22443
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9 Bend 3 1 4 117.06359 0.12900
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10 Bend 3 1 5 117.06359 0.12900
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11 Bend 4 1 5 117.06359 0.12900
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12 Bend 6 1 3 99.97656 -0.22443
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13 Bend 6 1 4 99.97656 -0.22443
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14 Bend 6 1 5 99.97656 -0.22443
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15 Torsion 1 3 2 6 180.00000 0.00000
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16 Torsion 1 4 2 6 180.00000 0.00000
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17 Torsion 1 5 2 6 -180.00000 0.00000
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--------
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Step 1
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--------
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Geometry "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 1.22236245
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2 h 1.0000 0.00000000 0.00000000 -0.03332204
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3 h 1.0000 -0.75210247 -0.75210247 1.40614711
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4 h 1.0000 1.02739108 -0.27528861 1.40614711
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5 h 1.0000 -0.27528861 1.02739108 1.40614711
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6 f 9.0000 0.00000000 0.00000000 -1.27479752
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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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f 18.998400
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Effective nuclear repulsion energy (a.u.) 33.3350607218
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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 0.0871471421
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Symmetry information
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--------------------
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Group name C3v
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Group number 17
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Group order 6
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No. of unique centers 4
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Symmetry unique atoms
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1 2 3 6
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Step Energy Delta E Gmax Grms Xrms Xmax Walltime
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---- ---------------- -------- -------- -------- -------- -------- --------
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@ 1 -138.77889531 6.2D-04 0.01374 0.00567 0.00299 0.00807 0.8
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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 Gradient
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----------- -------- ----- ----- ----- ----- ----- ---------- ----------
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1 Stretch 1 2 1.25568 0.01114
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2 Stretch 1 3 1.07939 0.00208
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3 Stretch 1 4 1.07939 0.00208
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4 Stretch 1 5 1.07939 0.00208
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5 Stretch 2 6 1.24148 -0.01374
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6 Bend 2 1 3 99.80331 -0.00562
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7 Bend 2 1 4 99.80331 -0.00562
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8 Bend 2 1 5 99.80331 -0.00562
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9 Bend 3 1 4 117.16239 0.00318
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10 Bend 3 1 5 117.16239 0.00318
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11 Bend 4 1 5 117.16239 0.00318
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12 Bend 6 1 3 99.80331 -0.00562
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13 Bend 6 1 4 99.80331 -0.00562
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14 Bend 6 1 5 99.80331 -0.00562
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15 Torsion 1 3 2 6 180.00000 0.00000
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16 Torsion 1 4 2 6 180.00000 0.00000
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17 Torsion 1 5 2 6 180.00000 0.00000
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Hessian eigenvalues: positive= 16 negative= 1 zero= 0
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Hessian has correct structure - following negative mode, overlap=-9.6D-01
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The mode being followed to the saddle point
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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 Sadmode
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----------- -------- ----- ----- ----- ----- ----- ---------- ----------
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1 Stretch 1 2 1.25568 -0.53471
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2 Stretch 1 3 1.07939 0.00950
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3 Stretch 1 4 1.07939 0.00950
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4 Stretch 1 5 1.07939 0.00950
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5 Stretch 2 6 1.24148 0.76359
|
|
6 Bend 2 1 3 99.80331 0.13706
|
|
7 Bend 2 1 4 99.80331 0.13706
|
|
8 Bend 2 1 5 99.80331 0.13706
|
|
9 Bend 3 1 4 117.16239 -0.07754
|
|
10 Bend 3 1 5 117.16239 -0.07754
|
|
11 Bend 4 1 5 117.16239 -0.07754
|
|
12 Bend 6 1 3 99.80331 0.13706
|
|
13 Bend 6 1 4 99.80331 0.13706
|
|
14 Bend 6 1 5 99.80331 0.13706
|
|
15 Torsion 1 3 2 6 180.00000 0.00000
|
|
16 Torsion 1 4 2 6 180.00000 0.00000
|
|
17 Torsion 1 5 2 6 180.00000 0.00000
|
|
|
|
Restricting large step in mode 1 eval=-1.1D-01 step=-1.9D-01 new=-1.0D-01
|
|
Search mode= 1 eval=-1.1D-01 grad=-2.2D-02 step=-1.0D-01
|
|
Restricting overall step due to large component. alpha= 0.99
|
|
|
|
--------
|
|
Step 2
|
|
--------
|
|
|
|
|
|
Geometry "geometry" -> "geometry"
|
|
---------------------------------
|
|
|
|
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
|
|
|
|
No. Tag Charge X Y Z
|
|
---- ---------------- ---------- -------------- -------------- --------------
|
|
1 c 6.0000 0.00000000 0.00000000 1.22147357
|
|
2 h 1.0000 0.00000000 0.00000000 -0.06469204
|
|
3 h 1.0000 -0.74885308 -0.74885308 1.40971750
|
|
4 h 1.0000 1.02295233 -0.27409925 1.40971750
|
|
5 h 1.0000 -0.27409925 1.02295233 1.40971750
|
|
6 f 9.0000 0.00000000 0.00000000 -1.25324980
|
|
|
|
Atomic Mass
|
|
-----------
|
|
|
|
c 12.000000
|
|
h 1.007825
|
|
f 18.998400
|
|
|
|
|
|
Effective nuclear repulsion energy (a.u.) 33.6035766616
|
|
|
|
Nuclear Dipole moment (a.u.)
|
|
----------------------------
|
|
X Y Z
|
|
---------------- ---------------- ----------------
|
|
0.0000000000 0.0000000000 0.4045028053
|
|
|
|
Symmetry information
|
|
--------------------
|
|
|
|
Group name C3v
|
|
Group number 17
|
|
Group order 6
|
|
No. of unique centers 4
|
|
|
|
Symmetry unique atoms
|
|
|
|
1 2 3 6
|
|
|
|
|
|
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
|
|
---- ---------------- -------- -------- -------- -------- -------- --------
|
|
@ 2 -138.77801195 8.8D-04 0.00398 0.00266 0.01754 0.05931 1.1
|
|
|
|
|
|
|
|
|
|
Z-matrix (autoz)
|
|
--------
|
|
|
|
Units are Angstrom for bonds and degrees for angles
|
|
|
|
Type Name I J K L M Value Gradient
|
|
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
|
|
1 Stretch 1 2 1.28617 0.00129
|
|
2 Stretch 1 3 1.07564 -0.00041
|
|
3 Stretch 1 4 1.07564 -0.00041
|
|
4 Stretch 1 5 1.07564 -0.00041
|
|
5 Stretch 2 6 1.18856 -0.00271
|
|
6 Bend 2 1 3 100.07905 -0.00398
|
|
7 Bend 2 1 4 100.07905 -0.00398
|
|
8 Bend 2 1 5 100.07905 -0.00398
|
|
9 Bend 3 1 4 117.00440 0.00231
|
|
10 Bend 3 1 5 117.00440 0.00231
|
|
11 Bend 4 1 5 117.00440 0.00231
|
|
12 Bend 6 1 3 100.07905 -0.00398
|
|
13 Bend 6 1 4 100.07905 -0.00398
|
|
14 Bend 6 1 5 100.07905 -0.00398
|
|
15 Torsion 1 3 2 6 180.00000 0.00000
|
|
16 Torsion 1 4 2 6 180.00000 0.00000
|
|
17 Torsion 1 5 2 6 -180.00000 0.00000
|
|
|
|
Hessian eigenvalues: positive= 16 negative= 1 zero= 0
|
|
Hessian has correct structure - following negative mode, overlap= 9.7D-01
|
|
|
|
The mode being followed to the saddle point
|
|
|
|
|
|
Z-matrix (autoz)
|
|
--------
|
|
|
|
Units are Angstrom for bonds and degrees for angles
|
|
|
|
Type Name I J K L M Value Sadmode
|
|
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
|
|
1 Stretch 1 2 1.28617 -0.57153
|
|
2 Stretch 1 3 1.07564 0.00131
|
|
3 Stretch 1 4 1.07564 0.00132
|
|
4 Stretch 1 5 1.07564 0.00132
|
|
5 Stretch 2 6 1.18856 0.81168
|
|
6 Bend 2 1 3 100.07905 0.04553
|
|
7 Bend 2 1 4 100.07905 0.04553
|
|
8 Bend 2 1 5 100.07905 0.04553
|
|
9 Bend 3 1 4 117.00440 -0.02642
|
|
10 Bend 3 1 5 117.00440 -0.02642
|
|
11 Bend 4 1 5 117.00440 -0.02642
|
|
12 Bend 6 1 3 100.07905 0.04553
|
|
13 Bend 6 1 4 100.07905 0.04553
|
|
14 Bend 6 1 5 100.07905 0.04553
|
|
15 Torsion 1 3 2 6 180.00000 0.00000
|
|
16 Torsion 1 4 2 6 180.00000 0.00000
|
|
17 Torsion 1 5 2 6 -180.00000 0.00000
|
|
|
|
Restricting large step in mode 8 eval= 6.8D-02 step= 1.4D-01 new= 1.0D-01
|
|
Search mode= 1 eval=-1.4D-01 grad=-4.2D-03 step=-3.1D-02
|
|
|
|
--------
|
|
Step 3
|
|
--------
|
|
|
|
|
|
Geometry "geometry" -> "geometry"
|
|
---------------------------------
|
|
|
|
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
|
|
|
|
No. Tag Charge X Y Z
|
|
---- ---------------- ---------- -------------- -------------- --------------
|
|
1 c 6.0000 0.00000000 0.00000000 1.21179310
|
|
2 h 1.0000 0.00000000 0.00000000 -0.08555267
|
|
3 h 1.0000 -0.74666712 -0.74666712 1.42023934
|
|
4 h 1.0000 1.01996626 -0.27329914 1.42023934
|
|
5 h 1.0000 -0.27329914 1.01996626 1.42023934
|
|
6 f 9.0000 0.00000000 0.00000000 -1.25427422
|
|
|
|
Atomic Mass
|
|
-----------
|
|
|
|
c 12.000000
|
|
h 1.007825
|
|
f 18.998400
|
|
|
|
|
|
Effective nuclear repulsion energy (a.u.) 33.6597791165
|
|
|
|
Nuclear Dipole moment (a.u.)
|
|
----------------------------
|
|
X Y Z
|
|
---------------- ---------------- ----------------
|
|
0.0000000000 0.0000000000 0.2975486231
|
|
|
|
Symmetry information
|
|
--------------------
|
|
|
|
Group name C3v
|
|
Group number 17
|
|
Group order 6
|
|
No. of unique centers 4
|
|
|
|
Symmetry unique atoms
|
|
|
|
1 2 3 6
|
|
|
|
|
|
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
|
|
---- ---------------- -------- -------- -------- -------- -------- --------
|
|
@ 3 -138.77878590 -7.7D-04 0.00259 0.00170 0.01335 0.03959 1.4
|
|
|
|
|
|
|
|
|
|
Z-matrix (autoz)
|
|
--------
|
|
|
|
Units are Angstrom for bonds and degrees for angles
|
|
|
|
Type Name I J K L M Value Gradient
|
|
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
|
|
1 Stretch 1 2 1.29735 -0.00075
|
|
2 Stretch 1 3 1.07632 -0.00005
|
|
3 Stretch 1 4 1.07632 -0.00005
|
|
4 Stretch 1 5 1.07632 -0.00005
|
|
5 Stretch 2 6 1.16872 -0.00033
|
|
6 Bend 2 1 3 101.16674 -0.00259
|
|
7 Bend 2 1 4 101.16674 -0.00259
|
|
8 Bend 2 1 5 101.16674 -0.00259
|
|
9 Bend 3 1 4 116.34281 0.00165
|
|
10 Bend 3 1 5 116.34281 0.00165
|
|
11 Bend 4 1 5 116.34281 0.00165
|
|
12 Bend 6 1 3 101.16674 -0.00259
|
|
13 Bend 6 1 4 101.16674 -0.00259
|
|
14 Bend 6 1 5 101.16674 -0.00259
|
|
15 Torsion 1 3 2 6 180.00000 0.00000
|
|
16 Torsion 1 4 2 6 -180.00000 0.00000
|
|
17 Torsion 1 5 2 6 180.00000 0.00000
|
|
|
|
Hessian eigenvalues: positive= 16 negative= 1 zero= 0
|
|
Hessian has correct structure - following negative mode, overlap= 1.0D+00
|
|
|
|
The mode being followed to the saddle point
|
|
|
|
|
|
Z-matrix (autoz)
|
|
--------
|
|
|
|
Units are Angstrom for bonds and degrees for angles
|
|
|
|
Type Name I J K L M Value Sadmode
|
|
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
|
|
1 Stretch 1 2 1.29735 -0.57874
|
|
2 Stretch 1 3 1.07632 0.00159
|
|
3 Stretch 1 4 1.07632 0.00159
|
|
4 Stretch 1 5 1.07632 0.00159
|
|
5 Stretch 2 6 1.16872 0.80172
|
|
6 Bend 2 1 3 101.16674 0.05561
|
|
7 Bend 2 1 4 101.16674 0.05561
|
|
8 Bend 2 1 5 101.16674 0.05561
|
|
9 Bend 3 1 4 116.34281 -0.03537
|
|
10 Bend 3 1 5 116.34281 -0.03537
|
|
11 Bend 4 1 5 116.34281 -0.03537
|
|
12 Bend 6 1 3 101.16674 0.05561
|
|
13 Bend 6 1 4 101.16674 0.05561
|
|
14 Bend 6 1 5 101.16674 0.05561
|
|
15 Torsion 1 3 2 6 180.00000 0.00000
|
|
16 Torsion 1 4 2 6 -180.00000 0.00000
|
|
17 Torsion 1 5 2 6 180.00000 0.00000
|
|
|
|
Restricting large step in mode 2 eval= 3.0D-02 step= 2.2D-01 new= 1.0D-01
|
|
Search mode= 1 eval=-1.3D-01 grad=-8.7D-04 step=-6.8D-03
|
|
|
|
--------
|
|
Step 4
|
|
--------
|
|
|
|
|
|
Geometry "geometry" -> "geometry"
|
|
---------------------------------
|
|
|
|
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
|
|
|
|
No. Tag Charge X Y Z
|
|
---- ---------------- ---------- -------------- -------------- --------------
|
|
1 c 6.0000 0.00000000 0.00000000 1.20247007
|
|
2 h 1.0000 0.00000000 0.00000000 -0.10181364
|
|
3 h 1.0000 -0.74386046 -0.74386046 1.43115091
|
|
4 h 1.0000 1.01613228 -0.27227182 1.43115091
|
|
5 h 1.0000 -0.27227182 1.01613228 1.43115091
|
|
6 f 9.0000 0.00000000 0.00000000 -1.26142494
|
|
|
|
Atomic Mass
|
|
-----------
|
|
|
|
c 12.000000
|
|
h 1.007825
|
|
f 18.998400
|
|
|
|
|
|
Effective nuclear repulsion energy (a.u.) 33.6547212612
|
|
|
|
Nuclear Dipole moment (a.u.)
|
|
----------------------------
|
|
X Y Z
|
|
---------------- ---------------- ----------------
|
|
0.0000000000 0.0000000000 0.1013556004
|
|
|
|
Symmetry information
|
|
--------------------
|
|
|
|
Group name C3v
|
|
Group number 17
|
|
Group order 6
|
|
No. of unique centers 4
|
|
|
|
Symmetry unique atoms
|
|
|
|
1 2 3 6
|
|
|
|
|
|
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
|
|
---- ---------------- -------- -------- -------- -------- -------- --------
|
|
@ 4 -138.77933061 -5.4D-04 0.00148 0.00099 0.01272 0.03091 2.1
|
|
|
|
|
|
|
|
|
|
Z-matrix (autoz)
|
|
--------
|
|
|
|
Units are Angstrom for bonds and degrees for angles
|
|
|
|
Type Name I J K L M Value Gradient
|
|
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
|
|
1 Stretch 1 2 1.30428 -0.00034
|
|
2 Stretch 1 3 1.07655 -0.00014
|
|
3 Stretch 1 4 1.07655 -0.00014
|
|
4 Stretch 1 5 1.07655 -0.00014
|
|
5 Stretch 2 6 1.15961 0.00028
|
|
6 Bend 2 1 3 102.26426 -0.00148
|
|
7 Bend 2 1 4 102.26426 -0.00148
|
|
8 Bend 2 1 5 102.26426 -0.00148
|
|
9 Bend 3 1 4 115.61463 0.00102
|
|
10 Bend 3 1 5 115.61463 0.00102
|
|
11 Bend 4 1 5 115.61463 0.00102
|
|
12 Bend 6 1 3 102.26426 -0.00148
|
|
13 Bend 6 1 4 102.26426 -0.00148
|
|
14 Bend 6 1 5 102.26426 -0.00148
|
|
15 Torsion 1 3 2 6 -180.00000 0.00000
|
|
16 Torsion 1 4 2 6 -180.00000 0.00000
|
|
17 Torsion 1 5 2 6 180.00000 0.00000
|
|
|
|
Hessian eigenvalues: positive= 16 negative= 1 zero= 0
|
|
Hessian has correct structure - following negative mode, overlap= 1.0D+00
|
|
|
|
The mode being followed to the saddle point
|
|
|
|
|
|
Z-matrix (autoz)
|
|
--------
|
|
|
|
Units are Angstrom for bonds and degrees for angles
|
|
|
|
Type Name I J K L M Value Sadmode
|
|
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
|
|
1 Stretch 1 2 1.30428 -0.57821
|
|
2 Stretch 1 3 1.07655 0.00149
|
|
3 Stretch 1 4 1.07655 0.00149
|
|
4 Stretch 1 5 1.07655 0.00149
|
|
5 Stretch 2 6 1.15961 0.79988
|
|
6 Bend 2 1 3 102.26426 0.05899
|
|
7 Bend 2 1 4 102.26426 0.05899
|
|
8 Bend 2 1 5 102.26426 0.05899
|
|
9 Bend 3 1 4 115.61463 -0.04074
|
|
10 Bend 3 1 5 115.61463 -0.04074
|
|
11 Bend 4 1 5 115.61463 -0.04074
|
|
12 Bend 6 1 3 102.26426 0.05899
|
|
13 Bend 6 1 4 102.26426 0.05899
|
|
14 Bend 6 1 5 102.26426 0.05899
|
|
15 Torsion 1 3 2 6 -180.00000 0.00000
|
|
16 Torsion 1 4 2 6 -180.00000 0.00000
|
|
17 Torsion 1 5 2 6 180.00000 0.00000
|
|
|
|
Restricting large step in mode 2 eval= 2.8D-02 step= 1.4D-01 new= 1.0D-01
|
|
Search mode= 1 eval=-1.3D-01 grad=-2.3D-04 step=-1.8D-03
|
|
|
|
--------
|
|
Step 5
|
|
--------
|
|
|
|
|
|
Geometry "geometry" -> "geometry"
|
|
---------------------------------
|
|
|
|
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
|
|
|
|
No. Tag Charge X Y Z
|
|
---- ---------------- ---------- -------------- -------------- --------------
|
|
1 c 6.0000 0.00000000 0.00000000 1.19266613
|
|
2 h 1.0000 0.00000000 0.00000000 -0.11635257
|
|
3 h 1.0000 -0.74104114 -0.74104114 1.44136904
|
|
4 h 1.0000 1.01228103 -0.27123988 1.44136904
|
|
5 h 1.0000 -0.27123988 1.01228103 1.44136904
|
|
6 f 9.0000 0.00000000 0.00000000 -1.26773644
|
|
|
|
Atomic Mass
|
|
-----------
|
|
|
|
c 12.000000
|
|
h 1.007825
|
|
f 18.998400
|
|
|
|
|
|
Effective nuclear repulsion energy (a.u.) 33.6584689775
|
|
|
|
Nuclear Dipole moment (a.u.)
|
|
----------------------------
|
|
X Y Z
|
|
---------------- ---------------- ----------------
|
|
0.0000000000 0.0000000000 -0.0866943238
|
|
|
|
Symmetry information
|
|
--------------------
|
|
|
|
Group name C3v
|
|
Group number 17
|
|
Group order 6
|
|
No. of unique centers 4
|
|
|
|
Symmetry unique atoms
|
|
|
|
1 2 3 6
|
|
|
|
|
|
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
|
|
---- ---------------- -------- -------- -------- -------- -------- --------
|
|
@ 5 -138.77959761 -2.7D-04 0.00046 0.00032 0.01192 0.02765 2.4
|
|
|
|
|
|
|
|
|
|
Z-matrix (autoz)
|
|
--------
|
|
|
|
Units are Angstrom for bonds and degrees for angles
|
|
|
|
Type Name I J K L M Value Gradient
|
|
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
|
|
1 Stretch 1 2 1.30902 -0.00007
|
|
2 Stretch 1 3 1.07710 -0.00003
|
|
3 Stretch 1 4 1.07710 -0.00003
|
|
4 Stretch 1 5 1.07710 -0.00003
|
|
5 Stretch 2 6 1.15138 0.00025
|
|
6 Bend 2 1 3 103.35014 -0.00046
|
|
7 Bend 2 1 4 103.35014 -0.00046
|
|
8 Bend 2 1 5 103.35014 -0.00046
|
|
9 Bend 3 1 4 114.83629 0.00034
|
|
10 Bend 3 1 5 114.83629 0.00034
|
|
11 Bend 4 1 5 114.83629 0.00034
|
|
12 Bend 6 1 3 103.35014 -0.00046
|
|
13 Bend 6 1 4 103.35014 -0.00046
|
|
14 Bend 6 1 5 103.35014 -0.00046
|
|
15 Torsion 1 3 2 6 -180.00000 0.00000
|
|
16 Torsion 1 4 2 6 180.00000 0.00000
|
|
17 Torsion 1 5 2 6 180.00000 0.00000
|
|
|
|
Hessian eigenvalues: positive= 16 negative= 1 zero= 0
|
|
Hessian has correct structure - following negative mode, overlap= 1.0D+00
|
|
|
|
The mode being followed to the saddle point
|
|
|
|
|
|
Z-matrix (autoz)
|
|
--------
|
|
|
|
Units are Angstrom for bonds and degrees for angles
|
|
|
|
Type Name I J K L M Value Sadmode
|
|
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
|
|
1 Stretch 1 2 1.30902 -0.57835
|
|
2 Stretch 1 3 1.07710 0.00146
|
|
3 Stretch 1 4 1.07710 0.00146
|
|
4 Stretch 1 5 1.07710 0.00146
|
|
5 Stretch 2 6 1.15138 0.80021
|
|
6 Bend 2 1 3 103.35014 0.05735
|
|
7 Bend 2 1 4 103.35014 0.05735
|
|
8 Bend 2 1 5 103.35014 0.05735
|
|
9 Bend 3 1 4 114.83629 -0.04259
|
|
10 Bend 3 1 5 114.83629 -0.04259
|
|
11 Bend 4 1 5 114.83629 -0.04259
|
|
12 Bend 6 1 3 103.35014 0.05735
|
|
13 Bend 6 1 4 103.35014 0.05735
|
|
14 Bend 6 1 5 103.35014 0.05735
|
|
15 Torsion 1 3 2 6 -180.00000 0.00000
|
|
16 Torsion 1 4 2 6 180.00000 0.00000
|
|
17 Torsion 1 5 2 6 180.00000 0.00000
|
|
|
|
Search mode= 1 eval=-1.3D-01 grad= 3.6D-05 step= 2.8D-04
|
|
|
|
--------
|
|
Step 6
|
|
--------
|
|
|
|
|
|
Geometry "geometry" -> "geometry"
|
|
---------------------------------
|
|
|
|
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
|
|
|
|
No. Tag Charge X Y Z
|
|
---- ---------------- ---------- -------------- -------------- --------------
|
|
1 c 6.0000 0.00000000 0.00000000 1.18785391
|
|
2 h 1.0000 0.00000000 0.00000000 -0.12271619
|
|
3 h 1.0000 -0.73959653 -0.73959653 1.44600367
|
|
4 h 1.0000 1.01030765 -0.27071112 1.44600367
|
|
5 h 1.0000 -0.27071112 1.01030765 1.44600367
|
|
6 f 9.0000 0.00000000 0.00000000 -1.27046451
|
|
|
|
Atomic Mass
|
|
-----------
|
|
|
|
c 12.000000
|
|
h 1.007825
|
|
f 18.998400
|
|
|
|
|
|
Effective nuclear repulsion energy (a.u.) 33.6643582195
|
|
|
|
Nuclear Dipole moment (a.u.)
|
|
----------------------------
|
|
X Y Z
|
|
---------------- ---------------- ----------------
|
|
0.0000000000 0.0000000000 -0.1734055710
|
|
|
|
Symmetry information
|
|
--------------------
|
|
|
|
Group name C3v
|
|
Group number 17
|
|
Group order 6
|
|
No. of unique centers 4
|
|
|
|
Symmetry unique atoms
|
|
|
|
1 2 3 6
|
|
|
|
|
|
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
|
|
---- ---------------- -------- -------- -------- -------- -------- --------
|
|
@ 6 -138.77962933 -3.2D-05 0.00002 0.00001 0.00543 0.01206 2.6
|
|
ok ok
|
|
|
|
|
|
|
|
Z-matrix (autoz)
|
|
--------
|
|
|
|
Units are Angstrom for bonds and degrees for angles
|
|
|
|
Type Name I J K L M Value Gradient
|
|
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
|
|
1 Stretch 1 2 1.31057 0.00001
|
|
2 Stretch 1 3 1.07733 -0.00002
|
|
3 Stretch 1 4 1.07733 -0.00002
|
|
4 Stretch 1 5 1.07733 -0.00002
|
|
5 Stretch 2 6 1.14775 0.00002
|
|
6 Bend 2 1 3 103.86407 -0.00001
|
|
7 Bend 2 1 4 103.86407 -0.00001
|
|
8 Bend 2 1 5 103.86407 -0.00001
|
|
9 Bend 3 1 4 114.44843 0.00001
|
|
10 Bend 3 1 5 114.44843 0.00001
|
|
11 Bend 4 1 5 114.44843 0.00001
|
|
12 Bend 6 1 3 103.86407 -0.00001
|
|
13 Bend 6 1 4 103.86407 -0.00001
|
|
14 Bend 6 1 5 103.86407 -0.00001
|
|
15 Torsion 1 3 2 6 180.00000 0.00000
|
|
16 Torsion 1 4 2 6 180.00000 0.00000
|
|
17 Torsion 1 5 2 6 180.00000 0.00000
|
|
|
|
Hessian eigenvalues: positive= 16 negative= 1 zero= 0
|
|
Hessian has correct structure - following negative mode, overlap= 1.0D+00
|
|
|
|
The mode being followed to the saddle point
|
|
|
|
|
|
Z-matrix (autoz)
|
|
--------
|
|
|
|
Units are Angstrom for bonds and degrees for angles
|
|
|
|
Type Name I J K L M Value Sadmode
|
|
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
|
|
1 Stretch 1 2 1.31057 -0.57839
|
|
2 Stretch 1 3 1.07733 0.00146
|
|
3 Stretch 1 4 1.07733 0.00146
|
|
4 Stretch 1 5 1.07733 0.00146
|
|
5 Stretch 2 6 1.14775 0.80029
|
|
6 Bend 2 1 3 103.86407 0.05675
|
|
7 Bend 2 1 4 103.86407 0.05675
|
|
8 Bend 2 1 5 103.86407 0.05675
|
|
9 Bend 3 1 4 114.44843 -0.04351
|
|
10 Bend 3 1 5 114.44843 -0.04351
|
|
11 Bend 4 1 5 114.44843 -0.04351
|
|
12 Bend 6 1 3 103.86407 0.05675
|
|
13 Bend 6 1 4 103.86407 0.05675
|
|
14 Bend 6 1 5 103.86407 0.05675
|
|
15 Torsion 1 3 2 6 180.00000 0.00000
|
|
16 Torsion 1 4 2 6 180.00000 0.00000
|
|
17 Torsion 1 5 2 6 180.00000 0.00000
|
|
|
|
Search mode= 1 eval=-1.3D-01 grad= 3.9D-06 step= 3.0D-05
|
|
|
|
--------
|
|
Step 7
|
|
--------
|
|
|
|
|
|
Geometry "geometry" -> "geometry"
|
|
---------------------------------
|
|
|
|
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
|
|
|
|
No. Tag Charge X Y Z
|
|
---- ---------------- ---------- -------------- -------------- --------------
|
|
1 c 6.0000 0.00000000 0.00000000 1.18773489
|
|
2 h 1.0000 0.00000000 0.00000000 -0.12281684
|
|
3 h 1.0000 -0.73958478 -0.73958478 1.44607972
|
|
4 h 1.0000 1.01029159 -0.27070682 1.44607972
|
|
5 h 1.0000 -0.27070682 1.01029159 1.44607972
|
|
6 f 9.0000 0.00000000 0.00000000 -1.27047297
|
|
|
|
Atomic Mass
|
|
-----------
|
|
|
|
c 12.000000
|
|
h 1.007825
|
|
f 18.998400
|
|
|
|
|
|
Effective nuclear repulsion energy (a.u.) 33.6648265201
|
|
|
|
Nuclear Dipole moment (a.u.)
|
|
----------------------------
|
|
X Y Z
|
|
---------------- ---------------- ----------------
|
|
0.0000000000 0.0000000000 -0.1746580581
|
|
|
|
Symmetry information
|
|
--------------------
|
|
|
|
Group name C3v
|
|
Group number 17
|
|
Group order 6
|
|
No. of unique centers 4
|
|
|
|
Symmetry unique atoms
|
|
|
|
1 2 3 6
|
|
|
|
|
|
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
|
|
---- ---------------- -------- -------- -------- -------- -------- --------
|
|
@ 7 -138.77962934 -1.5D-08 0.00001 0.00000 0.00009 0.00022 2.9
|
|
ok ok ok ok
|
|
|
|
|
|
|
|
Z-matrix (autoz)
|
|
--------
|
|
|
|
Units are Angstrom for bonds and degrees for angles
|
|
|
|
Type Name I J K L M Value Gradient
|
|
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
|
|
1 Stretch 1 2 1.31055 0.00001
|
|
2 Stretch 1 3 1.07736 0.00000
|
|
3 Stretch 1 4 1.07736 0.00000
|
|
4 Stretch 1 5 1.07736 0.00000
|
|
5 Stretch 2 6 1.14766 0.00000
|
|
6 Bend 2 1 3 103.87435 0.00000
|
|
7 Bend 2 1 4 103.87435 0.00000
|
|
8 Bend 2 1 5 103.87435 0.00000
|
|
9 Bend 3 1 4 114.44054 0.00000
|
|
10 Bend 3 1 5 114.44054 0.00000
|
|
11 Bend 4 1 5 114.44054 0.00000
|
|
12 Bend 6 1 3 103.87435 0.00000
|
|
13 Bend 6 1 4 103.87435 0.00000
|
|
14 Bend 6 1 5 103.87435 0.00000
|
|
15 Torsion 1 3 2 6 -180.00000 0.00000
|
|
16 Torsion 1 4 2 6 -180.00000 0.00000
|
|
17 Torsion 1 5 2 6 180.00000 0.00000
|
|
|
|
|
|
----------------------
|
|
Optimization converged
|
|
----------------------
|
|
|
|
|
|
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
|
|
---- ---------------- -------- -------- -------- -------- -------- --------
|
|
@ 7 -138.77962934 -1.5D-08 0.00001 0.00000 0.00009 0.00022 2.9
|
|
ok ok ok ok
|
|
|
|
|
|
|
|
Z-matrix (autoz)
|
|
--------
|
|
|
|
Units are Angstrom for bonds and degrees for angles
|
|
|
|
Type Name I J K L M Value Gradient
|
|
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
|
|
1 Stretch 1 2 1.31055 0.00001
|
|
2 Stretch 1 3 1.07736 0.00000
|
|
3 Stretch 1 4 1.07736 0.00000
|
|
4 Stretch 1 5 1.07736 0.00000
|
|
5 Stretch 2 6 1.14766 0.00000
|
|
6 Bend 2 1 3 103.87435 0.00000
|
|
7 Bend 2 1 4 103.87435 0.00000
|
|
8 Bend 2 1 5 103.87435 0.00000
|
|
9 Bend 3 1 4 114.44054 0.00000
|
|
10 Bend 3 1 5 114.44054 0.00000
|
|
11 Bend 4 1 5 114.44054 0.00000
|
|
12 Bend 6 1 3 103.87435 0.00000
|
|
13 Bend 6 1 4 103.87435 0.00000
|
|
14 Bend 6 1 5 103.87435 0.00000
|
|
15 Torsion 1 3 2 6 -180.00000 0.00000
|
|
16 Torsion 1 4 2 6 -180.00000 0.00000
|
|
17 Torsion 1 5 2 6 180.00000 0.00000
|
|
|
|
|
|
|
|
Geometry "geometry" -> "geometry"
|
|
---------------------------------
|
|
|
|
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
|
|
|
|
No. Tag Charge X Y Z
|
|
---- ---------------- ---------- -------------- -------------- --------------
|
|
1 c 6.0000 0.00000000 0.00000000 1.18773489
|
|
2 h 1.0000 0.00000000 0.00000000 -0.12281684
|
|
3 h 1.0000 -0.73958478 -0.73958478 1.44607972
|
|
4 h 1.0000 1.01029159 -0.27070682 1.44607972
|
|
5 h 1.0000 -0.27070682 1.01029159 1.44607972
|
|
6 f 9.0000 0.00000000 0.00000000 -1.27047297
|
|
|
|
Atomic Mass
|
|
-----------
|
|
|
|
c 12.000000
|
|
h 1.007825
|
|
f 18.998400
|
|
|
|
|
|
Effective nuclear repulsion energy (a.u.) 33.6648265201
|
|
|
|
Nuclear Dipole moment (a.u.)
|
|
----------------------------
|
|
X Y Z
|
|
---------------- ---------------- ----------------
|
|
0.0000000000 0.0000000000 -0.1746580581
|
|
|
|
Symmetry information
|
|
--------------------
|
|
|
|
Group name C3v
|
|
Group number 17
|
|
Group order 6
|
|
No. of unique centers 4
|
|
|
|
Symmetry unique atoms
|
|
|
|
1 2 3 6
|
|
|
|
|
|
Final and change from initial internal coordinates
|
|
--------------------------------------------------
|
|
|
|
|
|
|
|
Z-matrix (autoz)
|
|
--------
|
|
|
|
Units are Angstrom for bonds and degrees for angles
|
|
|
|
Type Name I J K L M Value Change
|
|
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
|
|
1 Stretch 1 2 1.31055 0.06155
|
|
2 Stretch 1 3 1.07736 -0.00203
|
|
3 Stretch 1 4 1.07736 -0.00203
|
|
4 Stretch 1 5 1.07736 -0.00203
|
|
5 Stretch 2 6 1.14766 -0.10234
|
|
6 Bend 2 1 3 103.87435 3.89779
|
|
7 Bend 2 1 4 103.87435 3.89779
|
|
8 Bend 2 1 5 103.87435 3.89779
|
|
9 Bend 3 1 4 114.44054 -2.62305
|
|
10 Bend 3 1 5 114.44054 -2.62305
|
|
11 Bend 4 1 5 114.44054 -2.62305
|
|
12 Bend 6 1 3 103.87435 3.89779
|
|
13 Bend 6 1 4 103.87435 3.89779
|
|
14 Bend 6 1 5 103.87435 3.89779
|
|
15 Torsion 1 3 2 6 -180.00000 0.00000
|
|
16 Torsion 1 4 2 6 -180.00000 0.00000
|
|
17 Torsion 1 5 2 6 180.00000 0.00000
|
|
|
|
==============================================================================
|
|
internuclear distances
|
|
------------------------------------------------------------------------------
|
|
center one | center two | atomic units | angstroms
|
|
------------------------------------------------------------------------------
|
|
3 h | 1 c | 2.03592 | 1.07736
|
|
4 h | 1 c | 2.03592 | 1.07736
|
|
5 h | 1 c | 2.03592 | 1.07736
|
|
------------------------------------------------------------------------------
|
|
number of included internuclear distances: 3
|
|
==============================================================================
|
|
|
|
|
|
|
|
==============================================================================
|
|
internuclear angles
|
|
------------------------------------------------------------------------------
|
|
center 1 | center 2 | center 3 | degrees
|
|
------------------------------------------------------------------------------
|
|
3 h | 1 c | 4 h | 114.44
|
|
3 h | 1 c | 5 h | 114.44
|
|
4 h | 1 c | 5 h | 114.44
|
|
------------------------------------------------------------------------------
|
|
number of included internuclear angles: 3
|
|
==============================================================================
|
|
|
|
|
|
|
|
|
|
Task times cpu: 1.9s wall: 2.8s
|
|
Summary of allocated global arrays
|
|
-----------------------------------
|
|
No active global arrays
|
|
|
|
|
|
|
|
GA Statistics for process 0
|
|
------------------------------
|
|
|
|
create destroy get put acc scatter gather read&inc
|
|
calls: 6874 6874 6.18e+04 8313 3.81e+04 937 0 6091
|
|
number of processes/call 1.14e+00 1.41e+00 1.14e+00 1.70e+00 0.00e+00
|
|
bytes total: 2.52e+07 8.72e+06 8.81e+06 1.97e+05 0.00e+00 4.87e+04
|
|
bytes remote: 9.78e+06 3.06e+06 5.93e+06 -2.58e+05 0.00e+00 0.00e+00
|
|
Max memory consumed for GA by this process: 58880 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 20 33
|
|
current total bytes 0 0
|
|
maximum total bytes 1060248 22510200
|
|
maximum total K-bytes 1061 22511
|
|
maximum total M-bytes 2 23
|
|
|
|
|
|
NWChem Input Module
|
|
-------------------
|
|
|
|
|
|
|
|
|
|
|
|
CITATION
|
|
--------
|
|
Please cite the following reference when publishing
|
|
results obtained with NWChem:
|
|
|
|
M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
|
|
T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
|
|
E. Apra, T.L. Windus, W.A. de Jong
|
|
"NWChem: a comprehensive and scalable open-source
|
|
solution for large scale molecular simulations"
|
|
Comput. Phys. Commun. 181, 1477 (2010)
|
|
doi:10.1016/j.cpc.2010.04.018
|
|
|
|
AUTHORS & CONTRIBUTORS
|
|
----------------------
|
|
E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma,
|
|
M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond,
|
|
J. Autschbach, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan,
|
|
R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, J. Nieplocha,
|
|
V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, M. Swart,
|
|
Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown,
|
|
G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao,
|
|
R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell,
|
|
D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan,
|
|
K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe,
|
|
B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield,
|
|
X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone,
|
|
M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang.
|
|
|
|
Total times cpu: 1.9s wall: 2.9s
|