Subject: Rerun with SCF=IntRep.???

From: Rubén Meana Pañeda<rubenmp.-at-.correo.uniovi.es>
Date: Fri, 24 Jun 2005 12:07:03 +0200

Hi All!

I am running a HFS/aug-cc-pVDZ calculation (with G03) in a system 
with symmetry (symmetry=veryloose) and have had
problems in getting the SCF to converge.

I have tried using SCF=QC, but it failed to converge during the optimisation 
and I got the following output :
 
 Gradient too large for Newton-Raphson -- use scaled steepest descent 
instead.
     ILin= 1 X=0.000D+00 Y=-8.965817694343D+02 DE= 0.00D+00
     ILin= 2 X=4.580D-01 Y=-8.967948943562D+02 DE=-2.13D-01
 Density matrix breaks symmetry, PCut= 1.80D-03
 Rerun with SCF=IntRep.
 Error termination via Lnk1e in /opt/cesga//g03/l508.exe at Thu Jun 
23 13:59:06
2005.

Has anyone any ideas on what is happening and how to overcome this 
problem?

Thanks in advance,

Rubin Meana Paqeda PhD Student

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