Subject: a MOPAC 93.00 problem?

From: [email-masked] (Terri Soar)
Date: Fri, 07 Jun 1996 15:46:42 +0930

Hi all!

I am using MOPAC 93.00 to look at the thermodynamic data for some simple 
molecules (in gas phase) and have come across a problem.  The Cartesian
coordinates
 of the molecule O-Al-H (i.e. aluminium hydride oxide) in the .dat file are
changed in
 the .out file so that the molecule is somehow transformed into Al-O-H (i.e.
aluminium
 hydroxide).  This complete rearrangement is unexpected on my behalf.  Does
 anybody know why this has occurred??

Regards,
Terri.
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Terri Soar - e-mail: [email-masked]
Ian Wark Research Institute,  University of South Australia
Warrendi Road,  The Levels,  5095   S.A.  AUSTRALIA
Ph:  +61 08 302 3709
Fax:  +61 08 302 3668
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