From chemistry-request $#at#$ ccl.net Fri Nov 19 12:05:50 2004 Received: from mailservice.tudelft.nl (mailservice.tudelft.nl [130.161.131.5]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id iAJH5enj022978 for ; Fri, 19 Nov 2004 12:05:40 -0500 Received: from localhost (localhost [127.0.0.1]) by rav.antivirus (Postfix) with ESMTP id 7EA9B8003C for ; Fri, 19 Nov 2004 18:19:44 +0100 (CET) Received: from mail.dct.tudelft.nl (tnw-dct1.dct.tudelft.nl [130.161.196.201]) by mx4.tudelft.nl (Postfix) with ESMTP id 4EE3A80030 for ; Fri, 19 Nov 2004 18:19:43 +0100 (CET) Received: from TNW-DCT1/SpoolDir by mail.dct.tudelft.nl (Mercury 1.48); 19 Nov 04 18:19:43 +0200 Received: from SpoolDir by TNW-DCT1 (Mercury 1.48); 19 Nov 04 18:18:09 +0200 From: "Martijn Zwijnenburg" Organization: Delft University of Technology (TNW-DCT) To: chemistry[at]ccl.net Date: Fri, 19 Nov 2004 18:18:08 +0100 MIME-Version: 1.0 Subject: CCl: CIS opt on G03 problem Message-ID: <419E38DD.14386.FB0D524[at]mail.dct.tudelft.nl> Priority: normal X-mailer: Pegasus Mail for Windows (4.21b) Content-type: Multipart/Alternative; boundary="Alt-Boundary-14395.263247328" X-Virus-Scanned: by amavisd-new at tudelft.nl X-Spam-Status: No, hits=3.4 required=7.5 tests=BAD_X_HEADERS,HTML_50_60, HTML_MESSAGE,HTML_TITLE_EMPTY,IMPRONONCABLE_1,MK_BAD_HTML_13 autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net --Alt-Boundary-14395.263247328 Content-type: text/plain; charset=US-ASCII Content-transfer-encoding: 7BIT Content-description: Mail message body Dear all, I'm trying to do an CIS optimization on a closed shell molecule using G03 B.05 and the calc stops with the following error while calculating the second derivatives: Doing CIS second derivatives. This link is doing 39 degrees of freedom Form MO integral derivatives with frozen-active canonical formalism. CisSec: MDV= 6291358 Frozen orbitals handled with amplitudes over full window. Frozen-core window: NFC= 28 NFV= 0. The selected state is a singlet Computing gradients using direct method. Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 1 NPass= 1 NMax= 39. CISAX will form 39 AO SS matrices at one time. NMat= 39 NSing= 39. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 39 IRICut= 39 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0. Symmetry is being used. 36 vectors were produced by pass 0. AX will form 36 AO Fock derivatives at one time. 36 vectors were produced by pass 1. 36 vectors were produced by pass 2. 36 vectors were produced by pass 3. 36 vectors were produced by pass 4. 36 vectors were produced by pass 5. 36 vectors were produced by pass 6. 35 vectors were produced by pass 7. 18 vectors were produced by pass 8. 4 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 6.49D-14 Conv= 1.00D-12. Inverted reduced A of dimension 310 with in-core refinement. Max Tx.T = 0.001666563882 for Degree = 1 Tx not orthogonal to T. Error termination via Lnk1e in /usr/local/opt/g03/l1014.exe at Fri Nov 19 18:03:34 2004. Job cpu time: 0 days 3 hours 14 minutes 13.5 seconds. File lengths (MBytes): RWF= 201 Int= 0 D2E= 0 Chk= 3 Scr= 1 Does anybody know why this error occurs and how it can be resolved? Many thanks in advance, Martijn Zwijnenburg -- Martijn Zwijnenburg PhD Ceramic Membrane Centre "The Pore" DelftChemTech, Delft University of Technology Julianalaan 136, 2628 BL Delft The Netherlands m.a.zwijnenburg[at]tnw.tudelft.nl Phone : + 31 1527 89418 (office) + 31 7039 63701 (home) Fax : + 31 1527 84289 http://www.dct.tudelft.nl/thepore/people/M.A.Zwijnenburg.html --Alt-Boundary-14395.263247328 Content-type: text/html; charset=US-ASCII Content-transfer-encoding: 7BIT Content-description: Mail message body

Dear all,

I'm trying to do an CIS optimization on a closed shell molecule using G03 B.05 and the calc stops with the following error while calculating the second derivatives:

Doing CIS second derivatives.

This link is doing 39 degrees of freedom

Form MO integral derivatives with frozen-active canonical formalism.

CisSec: MDV= 6291358

Frozen orbitals handled with amplitudes over full window.

Frozen-core window: NFC= 28 NFV= 0.

The selected state is a singlet

Computing gradients using direct method.

Cannot handle 2e integral symmetry, ISym2E=1.

CISAX: IP= 1 NPass= 1 NMax= 39.

CISAX will form 39 AO SS matrices at one time.

NMat= 39 NSing= 39.

Symmetry not used in FoFDir.

MinBra= 0 MaxBra= 2 Meth= 1.

IRaf= 0 NMat= 39 IRICut= 39 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0.

Symmetry is being used.

36 vectors were produced by pass 0.

AX will form 36 AO Fock derivatives at one time.

36 vectors were produced by pass 1.

36 vectors were produced by pass 2.

36 vectors were produced by pass 3.

36 vectors were produced by pass 4.

36 vectors were produced by pass 5.

36 vectors were produced by pass 6.

35 vectors were produced by pass 7.

18 vectors were produced by pass 8.

4 vectors were produced by pass 9.

1 vectors were produced by pass 10.

Inv2: IOpt= 1 Iter= 1 AM= 6.49D-14 Conv= 1.00D-12.

Inverted reduced A of dimension 310 with in-core refinement.

Max Tx.T = 0.001666563882 for Degree = 1

Tx not orthogonal to T.

Error termination via Lnk1e in /usr/local/opt/g03/l1014.exe at Fri Nov 19 18:03:34 2004.

Job cpu time: 0 days 3 hours 14 minutes 13.5 seconds.

File lengths (MBytes): RWF= 201 Int= 0 D2E= 0 Chk= 3 Scr= 1

Does anybody know why this error occurs and how it can be resolved?

Many thanks in advance,

Martijn Zwijnenburg

Martijn Zwijnenburg PhD

Ceramic Membrane Centre "The Pore"

DelftChemTech, Delft University of Technology

Julianalaan 136, 2628 BL Delft

The Netherlands

m.a.zwijnenburg[at]tnw.tudelft.nl

Phone : + 31 1527 89418 (office)

+ 31 7039 63701 (home)

Fax : + 31 1527 84289

http://www.dct.tudelft.nl/thepore/people/M.A.Zwijnenburg.html

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