From chemistry-request@www.ccl.net Mon Sep 21 09:38:19 1998 Received: from xx1.icas.ac.cn (root@[159.226.64.181]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id JAA22033 Mon, 21 Sep 1998 09:38:14 -0400 (EDT) Received: from zhangxd ([192.168.2.32]) by xx1.icas.ac.cn (8.8.7/8.8.7) with SMTP id JAA05138; Fri, 22 Sep 1995 09:04:51 GMT Message-ID: <000d01bde565$0fb7c000$2002a8c0@zhangxd.xx1.icas.ac.cn> From: "zhangxd" To: "Computational Chemistry List" Subject: one question Date: Mon, 21 Sep 1998 21:38:01 +0800 MIME-Version: 1.0 Content-Type: text/plain; charset="US-ASCII" Content-Transfer-Encoding: 7bit X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 4.72.3110.5 X-MimeOLE: Produced By Microsoft MimeOLE V4.72.3110.3 Status: RO Content-Length: 718 hi, Dear netters: when I run gs94, there is one question as followings. 709 basis functions 2127 primitive gaussians 437 alpha electrons 436 beta electrons nuclear repulsion energy 29939.3458312225 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.567E-01 CNDO Guess failed. Using Huckel. DenBas #5 allocation failure: iend,mxcore= 3042519 2859064 Error termination via Lnk1e in e:\gs94\l401.exe. Job cpu time: 0 days 3 hours 25 minutes 17.0 seconds. File lengths (MBytes): RWF= 35 Int= 0 D2E= 0 Chk= 1 Scr= 1 Could you tell me what happened? Thax in advance. With best regards, Zhang, Xiao dong