From chemistry-request # - at - # server.ccl.net Mon May 13 05:38:11 2002 Received: from orionl0.ccf.auth.gr ([155.207.2.31]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g4D9cAa25778 for ; Mon, 13 May 2002 05:38:10 -0400 Received: from chem011 (chem011.chem.auth.gr [155.207.64.94]) by orionl0.ccf.auth.gr (8.12.3/8.12.3/8.11.4) with SMTP id g4D9cGaV021294 for ; Mon, 13 May 2002 12:38:16 +0300 (EET DST) Organization: Message-ID: <002d01c1fa61$d03524c0$5e40cf9b;at;chem.auth.gr> From: "temper" To: Subject: NMR_MP2 Date: Mon, 13 May 2002 12:37:35 +0300 MIME-Version: 1.0 Content-Type: multipart/mixed; boundary="----=_NextPart_000_0029_01C1FA7A.F5575520" X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 5.50.4133.2400 X-MimeOLE: Produced By Microsoft MimeOLE V5.50.4133.2400 X-Virus-Scanned: by mail.auth.gr, virus data file v4202 created May 08 2002 This is a multi-part message in MIME format. ------=_NextPart_000_0029_01C1FA7A.F5575520 Content-Type: multipart/alternative; boundary="----=_NextPart_001_002A_01C1FA7A.F5575520" ------=_NextPart_001_002A_01C1FA7A.F5575520 Content-Type: text/plain; charset="iso-8859-7" Content-Transfer-Encoding: quoted-printable I've been trying to do a NMR computation using MP2/6-311++(2d,p)=20 with GAUSSIAN 98W A.11 but I can't. WHY?(I have an ATHLON 1.6+GHz with 512 MB memory and 30+ GB hard disk). The operating system is WINDOWS 2000. I attached the input and output files. Thanks in advance. ------=_NextPart_001_002A_01C1FA7A.F5575520 Content-Type: text/html; charset="iso-8859-7" Content-Transfer-Encoding: quoted-printable

I've been = trying to do=20 a NMR computation using = MP2/6-311++(2d,p)=20

with = GAUSSIAN 98W=20 A.11 but I can't.

WHY?(I have = an ATHLON=20 1.6+GHz with 512 MB memory and 30+ GB hard disk).

The = operating system is=20 WINDOWS 2000.

I attached the input and output=20 files.

Thanks in=20 advance.

------=_NextPart_001_002A_01C1FA7A.F5575520-- ------=_NextPart_000_0029_01C1FA7A.F5575520 Content-Type: application/octet-stream; name="Clbrid3(ch3).gjf" Content-Transfer-Encoding: 7bit Content-Disposition: attachment; filename="Clbrid3(ch3).gjf" %rwf=1,245mw,2,245mw,3,245mw,4,245mw,5,245mw,6,245mw,7,245mw,8,245mw,9,245mw %m=300mb #p mp2/6-311++(2d,p) nmr Clbrid3(ch3) 1 1 17 0 0.663565 -1.305419 0.424456 6 0 0.619537 0.225324 -0.682047 6 0 -0.733552 0.271480 -0.091350 6 0 1.694378 1.229467 -0.388754 6 0 -1.867021 -0.307920 -0.853607 6 0 -1.029889 1.095318 1.105708 1 0 0.634638 -0.164413 -1.696925 1 0 1.497272 2.118668 -0.998517 1 0 2.665009 0.833020 -0.689449 1 0 1.739729 1.523878 0.658294 1 0 -1.557507 -1.026257 -1.611509 1 0 -2.341305 0.542373 -1.369889 1 0 -2.624855 -0.741206 -0.199876 1 0 -0.165377 1.289914 1.736009 1 0 -1.842114 0.669888 1.695466 1 0 -1.386808 2.064235 0.720945 ------=_NextPart_000_0029_01C1FA7A.F5575520 Content-Type: application/octet-stream; name="CLBRID3(CH3).out" Content-Transfer-Encoding: quoted-printable Content-Disposition: attachment; filename="CLBRID3(CH3).out" Entering Link 1 =3D C:\G98W\l1.exe PID=3D 3348. =20 Copyright (c) 1988,1990,1992,1993,1995,1998 Gaussian, Inc. All Rights Reserved. =20 This is part of the Gaussian(R) 98 program. It is based on the Gaussian 94(TM) system (copyright 1995 Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992 Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990 Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988 Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986 Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983 Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. =20 This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. =20 This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. =20 The following legend is applicable only to US Government contracts under DFARS: =20 RESTRICTED RIGHTS LEGEND =20 Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. =20 Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA =20 The following legend is applicable only to US Government contracts under FAR: =20 RESTRICTED RIGHTS LEGEND =20 Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. =20 Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA =20 =20 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- =20 Cite this work as: Gaussian 98, Revision A.11, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,=20 M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery, Jr.,=20 R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam,=20 A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi,=20 V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo,=20 S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui,=20 K. Morokuma, P. Salvador, J. J. Dannenberg, D. K. Malick,=20 A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. Cioslowski,=20 J. V. Ortiz, A. G. Baboul, B. B. Stefanov, G. Liu, A. Liashenko,=20 P. Piskorz, I. Komaromi, R. Gomperts, R. L. Martin, D. J. Fox,=20 T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe,=20 P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, J. L. Andres,=20 C. Gonzalez, M. Head-Gordon, E. S. Replogle, and J. A. Pople,=20 Gaussian, Inc., Pittsburgh PA, 2001. ********************************************** Gaussian 98: x86-Win32-G98RevA.11 25-Sep-2001 27-Apr-2002=20 ********************************************** = %rwf=3D1,245mw,2,245mw,3,245mw,4,245mw,5,245mw,6,245mw,7,245mw,8,245mw,9,= 245mw %m=3D300mb ------------------------ #p mp2/6-311++(2d,p) nmr ------------------------ 1/38=3D1/1; 2/17=3D6,18=3D5,40=3D1/2; 3/5=3D4,6=3D6,7=3D1112,11=3D9,25=3D1,30=3D1/1,2,8,3; 4//1; 5/5=3D2,38=3D4/2; 8/6=3D4,8=3D1,19=3D100,23=3D2/1; 9/15=3D4,16=3D-3/6; 10/6=3D1000,13=3D1100,21=3D1,45=3D16/2; 8/6=3D4,8=3D1,19=3D100,23=3D2/11,4; 10/5=3D1,20=3D4/2; 11/12=3D2,14=3D100,16=3D11,28=3D-2/12; 6/7=3D2,8=3D2,9=3D2,10=3D2/1; 99/9=3D1/99; Leave Link 1 at Sat Apr 27 21:23:12 2002, MaxMem=3D 39321600 cpu: = 0.0 ------=_NextPart_000_0029_01C1FA7A.F5575520--