From ANDRUNIO@Trurl.ch.uj.edu.pl Tue Jun 11 10:13:35 1996 Received: from nms.cyf-kr.edu.pl for ANDRUNIO@Trurl.ch.uj.edu.pl by www.ccl.net (8.7.5/950822.1) id JAA18100; Tue, 11 Jun 1996 09:41:10 -0400 (EDT) Received: from Trurl.ch.uj.edu.pl (trurl.ch.uj.edu.pl [149.156.72.6]) by nms.cyf-kr.edu.pl (8.6.11/8.6.11) with ESMTP id PAA13805 for ; Tue, 11 Jun 1996 15:46:57 +0200 Received: from TRURL/MAILQUEUE by Trurl.ch.uj.edu.pl (Mercury 1.21); 11 Jun 96 15:39:17 GMT+2 Received: from MAILQUEUE by TRURL (Mercury 1.21); 11 Jun 96 15:39:11 GMT+2 From: "Tadeusz Andruniow" Organization: Faculty of Chemistry, UJ To: chemistry@www.ccl.net Date: Tue, 11 Jun 1996 15:39:04 MET+2 Subject: g94 Priority: normal X-mailer: Pegasus Mail v3.22 Message-ID: <7846957D75@Trurl.ch.uj.edu.pl> Dear Netters, I have a big problems with Gaussian 94, which is installed on Exemplar SPP-1200 in our Computer Centre. I tried to calculate CASSCF for ethylen in a big basis set (AUG-cc-pVQZ) and turned up an error: "signal 11: segmentation violation". I calculated earlier the same task in different basis sets and occured that in all basis sets jobs were succesful exept basis sets: cc-pVDZ, cc-pVTZ, cc-pVQZ and cc-pV5Z. In all failed jobs, which used basis sets mentioned above (cc-...), I got the very strange message : " Unable to project orbital [...] (and here was the number of orbital depended on what basis sets I used, for example in AUG-cc-pVQZ there was 336)". Afterwards the message "Signal 11: segmentation violation". I should be very grateful if you send me any information about this problem. Tadeusz Andruniow Below there are last lines of output. ----------------------------------------------------------------------------------- HP-UX anna A.09.03 U 9000/735 65637 unlimited-user license The smallest eigenvalue of the overlap matrix is 2.525D-06 Projected INDO Guess. PAIRS OF ALPHA ORBITALS SWITCHED: 9 8 Unable to project orbital 336. ... Truncation Level= 99999 a= 1 b= 0 c= 1 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 2 no. active ELECTRONS (N)= 2 BOTTOM WEIGHT= 2 TOP WEIGHT= 4 PRIMARY BASIS FUNCTION= 1 1 2 SYMMETRY TYPE = 0 1 2 3 SYMMETRY TYPE = 0 2 2 NO OF BASIS FUNCTIONS = 3 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 3 TERTIARY SPACE = 3 NO. OF ORBITALS = 2 NO. OF ELECTRONS = 2 NO. OF WEIGHTS = 3 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 81 LenMCI= 62. ENTER MCSCF PROGRAM NO. OF ORBITALS =344 NO. OF CORE-ORBITALS = 7 NO. OF VALENCE-ORBITALS = 2 NO. OF VIRTUAL-ORBITALS =335 USED ACCURACY IN CHECKING CONVEGERGENCE = 1.00D-05 Signal 11: segmentation violation PROCEDURE TRACEBACK: Signal 11: segmentation violation