Subject: Problem with IEFPCM

From: "Yubo Fan" <[email-masked]>
Date: Wed, 30 Apr 2003 17:29:39 -0500

Hi,

G98.A11 failed to run the job with IEFPCM. The G98 input is attached with this email. The error message in the out put file is listed below. This is a cation with C2v symmetry. Could you help me to make it run correctly?

============================================================
... ...

SFERA  26 COORD.   2  DERIVATA     0.000000

SFERA  26 COORD.   3  DERIVATA     0.000000

SFERA  27 COORD.   1  DERIVATA     0.000000

SFERA  27 COORD.   2  DERIVATA     0.000000

SFERA  27 COORD.   3  DERIVATA     0.000000

          THE SOLUTE IS ENCLOSED IN ONE CAVITY

**** END OF CAVITY DEFINITION ****

 NTsDr=     482 NTs=     481 NEsfDr=      17 NEsf=      17.
 Tesserae or spheres # do not match in PCMSol.
 Error termination via Lnk1e in /chem/g98A.11/g98/l502.exe.

============================================================

Thanks in advance,

Yubo

============================================================
Dr. Yubo Fan               Email: [email-masked]
Department of Chemistry    Tel:   1-979-845-7222
Texas A&M University
College Station, TX 77843
============================================================