From chemistry-request@www.ccl.net Sun Sep 27 04:32:34 1998 Received: from ccl.net (atlantis.ccl.net [192.148.249.4]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id EAA06606 Sun, 27 Sep 1998 04:32:33 -0400 (EDT) Received: from hotmail.com (f198.hotmail.com [207.82.251.87]) by ccl.net (8.8.6/8.8.6/OSC 1.1) with SMTP id EAA20354 for ; Sun, 27 Sep 1998 04:32:32 -0400 (EDT) Received: (qmail 5328 invoked by uid 0); 27 Sep 1998 08:32:02 -0000 Message-ID: <19980927083202.5326.qmail@hotmail.com> Received: from 133.15.4.44 by www.hotmail.com with HTTP; Sun, 27 Sep 1998 01:32:01 PDT X-Originating-IP: [133.15.4.44] From: "Xiang ZHAO" To: chemistry@ccl.net Subject: g94 problem Content-Type: text/plain Date: Sun, 27 Sep 1998 01:32:01 PDT Hi, Is there anyone who knows the solution to the following problem ? I have just started to calculate with the Gaussian 94 package. I am trying to run a Gaussian 94 job. After a while, the program aborts, leaving me with the following sentence : Requested convergence on MAX density matrix=1.00D-06. Integral accuracy reduced to 1.0D-05 until final iterations. Problem detected with inexpensive integrals. Switching to full accuracy and repeating last cycle. Warning! Spurious integrated density: NE= 192 Integral= 192.25168 Tolerance=1.00D-03 Consistency failure #2 in CalDSu. Error termination via Lnk1e in /usr/local/programs/gaussian/g94/l502.exe. Job cpu time: 0 days 0 hours 22 minutes 27.3 seconds. File lengths (MBytes): RWF= 423 Int= 0 D2E= 0 Chk= 4 Scr= 1 Can somebody help me with this ? Thanks in advance, Jeffrey X Z ______________________________________________________ Get Your Private, Free Email at http://www.hotmail.com