Subject: ccl: RR out of range in DoVR1. and G98

From: "Martijn Zwijnenburg" <M.A.Zwijnenburg:at:tnw.tudelft.nl>
Date: Tue, 09 Sep 2003 10:48:31 +0200

Hi,

I'm trying to restart an opt calc from a lower basis-set optimized 
structure (gom=check, guess=check) and after the first SCF 
convergence the G98 calculation crashes when calculating the integral 
first derivatives with an "RR out of range in DoVR1." error message 
(see below). Anybody any clue what is the problem?

Thanx in advance.

Gr. Martijn Zwijnenburg

Leave Link  702 at Mon Sep  8 22:54:39 2003, MaxMem=   91750400 cpu:  
     0.0
 (Enter /opt/g98/g98/l703.exe)
 Compute integral first derivatives.
 Integral derivatives from FoFDir, PRISM(SPDF).
 Symmetry not used in FoFDir.
 MinBra= 0 MaxBra= 2 Meth= 1.
 IRaf=       0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0 
JSym2E=0.
 RR out of range in DoVR1.
 Error termination via Lnk1e in /opt/g98/g98/l703.exe.
----------------------------------------------------------------------
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Martijn Zwijnenburg
Lab. of Applied Organic Chemistry and Catalysis
Delft University of Technology
Julianalaan 136
2628 BL Delft
The Netherlands
Tel: 0031-(0)152782691
Fax: 0031-(0)152784700
e-mail: M.A.Zwijnenburg:at:tnw.tudelft.nl
web page: http://come.to/tock