From owner-chemistry;at;ccl.net Wed Nov  9 22:57:00 2005
From: "Sue L chsue2004-.-yahoo.com" <owner-chemistry**server.ccl.net>
To: CCL
Subject: CCL:G: Question for solvent field calcauation
Message-Id: <-29918-051109221057-17459-/7FbA/XPK+YXQN80/Q18LA**server.ccl.net>
X-Original-From: "Sue  L" <chsue2004*o*yahoo.com>


Sent to CCL by: "Sue  L" [chsue2004:+:yahoo.com]
Hi,

I run a cpcm (CH3CN) calculation in Gaussian 03 for a molecule with the D2d
symmetry. However, the calculation terminated abnormally with the following
error message.

Using symmetry in molecular cavity generation.
AdVTs1: ISph=  839 is engulfed by JSph=  847 but Ae(  839) is not yet zero!
Error termination via Lnk1e in /fs/home/app/g03c02/g03/l301.exe

I found that there is a NOSYMMCAV keyword from Gaussian manual, which allows the calculation not imposing the molecular symmetry to the cavity. SymmCav is the default. I run a cpcm calulation by using NOSYMMCAV keyword. The calculation normally terminated. However, I found the following warning messages in the output.

 Warning! D(1802,1954)=0.40657557D+02 is big!
          D(1802,1802)=0.27113016D+02 D(1954,1954)=0.46253648D+02
 Warning! D(1812,1963)=0.40657557D+02 is big!
          D(1812,1812)=0.27113016D+02 D(1963,1963)=0.46253648D+02
 Warning! D(1954,1802)=0.40657557D+02 is big!
          D(1954,1954)=0.46253648D+02 D(1802,1802)=0.27113016D+02
 Warning! D(1963,1812)=0.40657557D+02 is big!
          D(1963,1963)=0.46253648D+02 D(1812,1812)=0.27113016D+02

Does anyone know whether the NOSYMMCAV is required in the solvent field calculation for the molecule with symmetry? Also, what are these warning messages corresponding to?

Best regards,
Sue