From owner-chemistry@ccl.net Sun Feb 26 04:46:00 2006 From: "Mariusz Radon mariusz.radon~!~gmail.com" To: CCL Subject: CCL:G: problem with PCM in g03 Message-Id: <-31006-060225205921-4398-DDDaOu1V847LlGCTcfVRdQ- -server.ccl.net> X-Original-From: "Mariusz Radon" Content-Disposition: inline Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1 Date: Sat, 25 Feb 2006 21:10:07 +0100 MIME-Version: 1.0 Sent to CCL by: "Mariusz Radon" [mariusz.radon#gmail.com] Hi, in my last mail input and output included met some problems with format conversions. Here is a plain-text version -- hope will be more readable this time:) INPUT: #P B3LYP/Gen UHF SCF=(Fermi,Sleazy) SCRF(PCM,Solvent=H2O) Guess=Read #Integral(Grid=SG1) #P GFINPUT IOP(6/7=3) Symmetry(PG=Cs,Follow) Opt(loose) OUTPUT: Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UA0 (Simple United Atom Topological Model). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity : GePol (RMin=0.200 OFac=0.890). Default sphere list used, NSphG= 27. Tesserae with average area of 0.200 Ang**2. 1st derivatives : Analytical V*U(x)*V algorithm (CHGder, D1EAlg=0). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.390000. ------------------------------------------------------------------------------ Using symmetry in molecular cavity generation. AdVTs1: ISph= 281 is engulfed by JSph= 284 but Ae( 281) is not yet zero! Error termination via Lnk1e in /usr/local/g03/l301.exe at Thu Feb 23 23:54:12 2006. Job cpu time: 0 days 7 hours 6 minutes 27.8 seconds. File lengths (MBytes): RWF= 674 Int= 0 D2E= 0 Chk= 23 Scr= 1 Anyway, what is the reason of the crash? Any ideas appreciated. -- Mariusz Rado\'n e-mail: mradon/at/chemia.uj.edu.pl e-mail & im: mariusz.radon/at/gmail.com