Subject: symmetry breaking?

From: Qiang Cui <[email-masked]>
Date: Fri, 28 Aug 1998 01:35:17 -0400 (EDT)

Dear all, 

	I've encountered a weird problem with IRC calculations using G94.
Even starting with a structure with Cs symmetry, the programm stopped as
soon as it reaches the first IRC step and complains that the molecule is
C1!!!! (Only one A' imaginary freq at the TS, and IRC should conserve
symmetry after all).

	Any idea how to get around this problem? (except breaking the
symmetry and run the calculation in C1:-)

	Thanks!

	Here is the simple input:

%chk=pt_intra.chk 
#n am1 irc=(calcfc,maxpoints=15,stepsize=15) 

PT_TS

-1 1
 C 0.0000 0.0000 0.0000
 C 1.3740 0.0000 0.0000
 O 1.8497 1.2751 0.0000
 C 2.3053 -1.1322 0.0000
 O -0.4820 1.2657 0.0000
 H -0.7000 -0.8297 0.0000
 H 1.7506 -2.1032 0.0000
 H 0.6754 1.8132 0.0000
 H 2.9670 -1.1020 0.9028
 H 2.9670 -1.1020 -0.9028