Subject: Error in GAUSSIAN Freq Calculation

From: Alexander Zeller <zeller{at}intranet.anorg.chemie.tu-muenchen.de>
Date: Tue, 9 Mar 2004 18:23:53 +0100 (CET)

Dear CCLers,

I have a problem running a frequency calculation for a
large molecule (130 atoms,B3LYP/6-31g* + pseudopotential
for the metal center) with GAUSSIAN98 A.11 on a 64-bit
Itanium2-system (4 processors).

It stops with the following error:

 405 vectors were produced by pass  0.
 AX will form 405 AO Fock derivatives at one time.
 404 vectors were produced by pass  1.
 402 vectors were produced by pass  2.
Erroneous read. Read -1 instead of 2147929056.
fd = 3
readwa-readm

The problem seems to be the rwf-File, the calculation
stops when GAUSSIAN attempts to access the
rwf-File. As far as I know, there should be no limit
for the size of the rwf-file on a 64-bit system.
Also splitting the rwf-File in several files did not help.

Does anyone have an idea what's the problem ? Are there
any limits for pseudopotential calculations ?

Thanks in advance

Alexander Zeller (alexander.zeller{at}ch.tum.de)
Department of Inorganic Chemistry
Technical University Munich, Germany