CCL:G: ERROR in running gaussian

 Sent to CCL by: "Wayne Steinmetz" [WES04747+*+pomona.edu]
 Although bonds are a human creation and are not required in a strictly
 ab initio quantum calculation, it helps to be heading in the right
 direction.  Many programs including Gaussian require the Hessian which
 is often generated from molecular mechanics.
 I examined your pdb structure.  It is very strange.  The connectivity in
 the 5 aromatic rings is wrong.  Two of the rings are not connected to
 the central antimony.  It appears that you have a pentacoordinatd
 antimony(V) species.  What is the source of the structure?  Is it an
 X-ray structure?
 If so, the CHCl3 is a solvent of crystallization.  Do you need it in the
 calculation?  I am puzzled by the two OH's.  Are they actually waters
 and two of the H's don't show up in the crystal structure because of
 crystal disorder.  Many of the pdb files in the crystallographic
 databases are flawed. Once one knows the stoichiometry of the substance,
 once can patch up the structure and then move ahead.  I would first
 start with a calculation at a lower level of theory, e.g. a
 semi-empirical calculation with a PM3 Hamiltonian.
 Wayne E. Steinmetz
 Carnegie Professor of Chemistry
 Woodbadge Course Director
 Chemistry Department
 Pomona College
 645 North College Avenue
 Claremont, California 91711-6338
 USA
 phone: 1-909-621-8447
 FAX: 1-909-607-7726
 Email: wsteinmetz .. pomona.edu
 WWW: pages.pomona.edu/~wsteinmetz
 -----Original Message-----
 > From: owner-chemistry .. ccl.net [mailto:owner-chemistry ..
 ccl.net]
 Sent: Thursday, February 08, 2007 3:34 PM
 To: Wayne Steinmetz
 Subject: CCL:G: ERROR in running gaussian
 Sent to CCL by: "neeraj misra" [misraneeraj(0)gmail.com]
  I AM REPEATEDLY GETTING AN ERROR FOR THE FOLLOWING STRUCTURE WHOSE
 INPUT
 FILE I AM SENDING AS AN ATTACHMENT.THE GAUSSIAN PROCESSING SIMPLY CANNOT
 PROCEDD AFTER A FEW SECONDS.PLEASE HELP ME IN LOCATING THE ERROR.
 The Gaussian input file can be looked at:
    http://www.ccl.net/temp/TAN2OPTAMP1-inp.txt
 while the PDB file at:
    http://www.ccl.net/temp/TAN2-PDB.txt
 --
 neeraj misra
 ab initio research lab
 department of physics
 lucknow university 226006
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