From HILAL2@FRCU.EUN.EG Sat May 23 08:30:05 1998 Received: from FRCU.EUN.EG (FRCU.EUN.EG [193.227.1.1]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id IAA03760 Sat, 23 May 1998 08:30:04 -0400 (EDT) From: HILAL2@FRCU.EUN.EG Received: from FRCU.EUN.EG by FRCU.EUN.EG (PMDF V5.1-9 #20502) id <01IXDLVNHR780001XB@FRCU.EUN.EG> for chemistry@www.ccl.net; Sat, 23 May 1998 15:29:30 +0200 Date: Sat, 23 May 1998 15:29:21 +0200 Subject: phenyl isocyanate To: chemistry@www.ccl.net, CHEMISTRY@www.ccl.net Message-id: <01IXDLVNJMPI0001XB@FRCU.EUN.EG> X-VMS-To: IN%"chemistry@www.ccl.net" >CHEMISTRY@www.ccl.net MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Dear CCL's I would like to express my deep thanks if any one knows any information with respect to x-ray properties (experimental bond lenght and bond angle,.. ) of phenyl isocyanate. I am very need to this geometrical parameters. Thanks a lot From gostowskir@apsu01.apsu.edu Sat May 23 10:26:41 1998 Received: from apsu02.apsu.edu (apsu02.apsu.edu [198.146.56.10]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id KAA04000 Sat, 23 May 1998 10:26:40 -0400 (EDT) Received: from gostowskir.apsu.edu by APSU02.APSU.EDU (PMDF V5.1-4 #16785) with ESMTP id <01IXD99F66JK005KE3@APSU02.APSU.EDU> for chemistry@www.ccl.net; Sat, 23 May 1998 09:24:57 CST Date: Sat, 23 May 1998 09:28:36 -0500 From: Rudy Gostowski Subject: stop responding to GAMESS info request To: CCL LIST Message-id: <01IXD99F6UO2005KE3@APSU02.APSU.EDU> MIME-version: 1.0 X-Mailer: Microsoft Internet Mail 4.70.1161 Content-type: text/plain; charset=ISO-8859-1 Content-transfer-encoding: 7bit X-Priority: 3 X-MSMail-Priority: Normal I had previously sent the message : I received the error message: **** ERROR, NO $DATA GROUP WAS FOUND Thanks to all who responded Please stop now because I have received MANY responses. Thanks again, Rudy Gostowski Department of Chemistry Austin Peay State University Box 4547 Clarksville, TN 37044 931-648-7624 FAX 931-648-5996 gostowskir@apsu01.apsu.edu From rtanner@uoguelph.ca Sat May 23 11:21:21 1998 Received: from ccshst09.cs.uoguelph.ca (ccshst09.cs.uoguelph.ca [131.104.96.18]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id LAA04180 Sat, 23 May 1998 11:21:20 -0400 (EDT) Received: from ccshst01 (ccshst01 [131.104.96.14]) by ccshst09.cs.uoguelph.ca (8.8.6/8.8.6) with SMTP id LAA10344 for ; Sat, 23 May 1998 11:21:17 -0400 (EDT) Date: Sat, 23 May 1998 11:21:16 -0400 (EDT) From: Ruth Tanner X-Sender: rtanner@ccshst01 To: CCL LIST Subject: Question about error on mp2 job In-Reply-To: <01IXD99F6UO2005KE3@APSU02.APSU.EDU> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII I'm using an Octane to run a relatively scratch space intensive job. The job is an mp2 frequency calculation. The calculation comes to a halt and gives me an error I've never seen before (but the machine does not run out of disk space or memory). Could anyone offer any advice? The following is the last chunk of my output file including the error message. JobTyp=0 Pass 33: I= 33 to 33. (rs|ai) integrals will be sorted in core. JobTyp=0 Pass 34: I= 34 to 34. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.6839610064D-01 E2= -0.2045179757D+00 alpha-beta T2 = 0.3362889205D+00 E2= -0.1036250528D+01 beta-beta T2 = 0.6839610064D-01 E2= -0.2045179757D+00 ANorm= 0.1213705533D+01 E2= -0.1445286480D+01 EUMP2= -0.52782130330553D+03 PickT4: no shell combinations can fit! NKLS2p= 75 NKLS2= 75 MaxCom= 62 Error termination via Lnk1e in /usr/people/g94/l1111.exe. Job cpu time: 0 days 4 hours 2 minutes 15..7 seconds. File lengths (MBytes): RWF= 2448 Int= 0 D2E= 0 Chk= 1 Scr= 1 14233.4u 302.4s 8:57:50 45% 0+0k 25875+3247io 255pf+0w ----------------------------------------------------------------------------- Ruth Tanner rtanner@uoguelph.ca Masters Student in Physical Chemistry Chemistry Department University of Guelph http://www.uoguelph.ca/~rtanner/ ----------------------------------------------------------------------------