Subject: Re: CCL:Getting hessian out of Gaussian jobs

From: Tom Sundius <sundius :: pcu.helsinki.fi>
Date: Wed, 16 Mar 2005 14:25:14 +0200 (EET)

Hi Connie,

The hessian stored in the checkpoint file. If you did not have the p option on your
route card ("#p...") you will not get the force constants listed (except for
the list in the archive part, which is obviously missing from your output).
Unfortunately the NewZMat utility does not seem to have an option to output
the force constants in the check point file, so I guess that you will have
to run a simple freq calculation with freq=readfc and geom=check guess=check,
but it should be rather fast.

       Greetings,

         Tom Sundius

On Tue, 15 Mar 2005, Connie Chang wrote:

> Hi CCL list,
>
> I was hoping someone could help me.  My freq job crashed before outputting
> the hessian at the end (the string of numbers that form the lower
> triagonal matrix between the characters "NImag" and "\\").  Does Gaussian
> have the hessian information elsewhere in the log file?  The frequencies
> are there along with the force constants, but these force constants are
> given only to two significant figures.  I need more than that.  Is the
> hessian stored in the checkpoint file and if so, is there a way to extract
> this information to human readable format?

Tom Sundius
University of Helsinki, Dept of Physical Sciences   phone +358-9-191 50672
P.O.Box 64, FIN-00014 Helsinki, Finland             fax   +358-9-191 50610
+++ for we know in part, and we prophesy in part +++