Gaussian98 question

[Joey Harriman <s808o (- at -) unb.ca>]

Hi,
 I am trying to do a geometry optimization in Gaussian 98 on an organic salt.
 I am using a N3 azide (ionized) and a imidazolium salt (ionized).  To date I
 have done the following:
 1.  Found a crystal packing structure of a very similar azide salt.
 2.  Recreated the packing scheme with my molecules in MOE (roughly the same
 distance and orientation between molecules) and saved this as a PDB file.
 3.  I converted the PDB into a new Zmap in Gaussian and did the optimization
 at the HF/STO-3G level.
 This is where my results become weird.  The resulting optimized structure has
 formed a nonsensical covalent bond to the imidazolium ring.  Any suggestions?
 Is there a specific way to treat salts in G98W?  Any help would
 be greatly appreciated.
 Thanks,
 Joey Harriman
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 Joey Harriman
 MSc Computational Chemistry
 Toole Hall Room 228
 Dept. of Chemistry
 University of New Brunswick
 Bag Service # 45222
 E3B 6E2
 454-1173 or 449-2543
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