From chemistry-request@ccl.net Thu Jan 8 05:41:53 2004 Received: from smtp2.ruc.dk (smtp2.ruc.dk [130.225.220.22]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i08AfLX9018083 for ; Thu, 8 Jan 2004 05:41:22 -0500 Received: by smtp2.ruc.dk (Postfix, from userid 1001) id 57D6F2384EA; Thu, 8 Jan 2004 11:41:20 +0100 (CET) Received: from virgil.ruc.dk (virgil.ruc.dk [130.225.220.110]) by smtp2.ruc.dk (Postfix) with ESMTP id 3CE6823848E; Thu, 8 Jan 2004 11:41:14 +0100 (CET) Received: from VIRGIL/SpoolDir by virgil.ruc.dk (Mercury 1.47); 8 Jan 04 11:41:17 +0100 Received: from SpoolDir by VIRGIL (Mercury 1.47); 8 Jan 04 11:41:14 +0100 From: "Jens Spanget-Larsen" Organization: Roskilde Universitetscenter To: "John McKelvey" Date: Thu, 8 Jan 2004 11:40:50 +0100 Subject: Re: CCL:Summary: Calculations without Born-Oppenheimer approximation "2nd Call" Reply-To: spanget*at*ruc.dk Cc: boehm*at*pc07.pc.chemie.tu-darmstadt.de, chemistry*at*ccl.net Message-ID: <3FFD41C2.13095.4C9827@localhost> Priority: normal In-reply-to: <001d01c3d3b7$f2b044e0$6501a8c0@goofy> X-mailer: Pegasus Mail for Windows (v4.01) X-Spam-Checker-Version: SpamAssassin 2.55 (1.174.2.19-2003-05-19-exp) X-Spam-Report: X-Spam-Status: No, hits=-1.0 required=7.0 tests=IN_REP_TO,QUOTED_EMAIL_TEXT version=2.55 X-Spam-Level: "John McKelvey" : > Jens, > > A question, please. Neglecting the fact that FSGO's may be poor basis > functions, where do they stand with respect to BO if the positions of the > gaussians are optimized along with the SCF process? > > Regards, > > John McKelvey > Dear John: I don't have the papers at hand. But as far as I see, the basic features of the approach by Boehm and associates are the following: They perform the basic calculations within the usual Born-Oppenheimer approximation, obtaining data for a very large number of nuclear configurations. This part of the investigation can be performed with a variety of electronic hamiltonians and basis sets, as in other standard ab initio procedures. However, and that is the important point, they don't determine the molecular "equilibrium configuration" in the usual Born-Oppenheimer manner, i.e., by selecting the single nuclear configuration that corresponds to a minimum on the Born-Oppenheimer potential hypersurface. In the Boehm procedure, the quantum and thermal nuclear degrees of freedom are accounted for by forming quantum ensemble averages over the set of nuclear configurations. The result is a wave-packet picture of the nuclear positions that goes beyond the Born- Oppenheimer picture. Yours, Jens >--< =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= JENS SPANGET-LARSEN Office: +45 4674 2710 Department of Chemistry Fax: +45 4674 3011 Roskilde University (RUC) Mobile: +45 2320 6246 P.O.Box 260 E-Mail: spanget*at*ruc.dk DK-4000 Roskilde, Denmark http://virgil.ruc.dk/~spanget =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= From chemistry-request@ccl.net Thu Jan 8 07:40:53 2004 Received: from smtp2.ruc.dk (smtp2.ruc.dk [130.225.220.22]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i08CeKX9021643 for ; Thu, 8 Jan 2004 07:40:21 -0500 Received: by smtp2.ruc.dk (Postfix, from userid 1001) id C04B0238308; Thu, 8 Jan 2004 13:40:14 +0100 (CET) Received: from virgil.ruc.dk (virgil.ruc.dk [130.225.220.110]) by smtp2.ruc.dk (Postfix) with ESMTP id 6E4802381F3 for ; Thu, 8 Jan 2004 13:40:08 +0100 (CET) Received: from VIRGIL/SpoolDir by virgil.ruc.dk (Mercury 1.47); 8 Jan 04 13:40:08 +0100 Received: from SpoolDir by VIRGIL (Mercury 1.47); 8 Jan 04 13:39:58 +0100 From: "Jens Spanget-Larsen" Organization: Roskilde Universitetscenter To: chemistry*at*ccl.net Date: Thu, 8 Jan 2004 13:39:39 +0100 Subject: Auguste Comte on Mathematical Methods in Chemistry Reply-To: spanget*at*ruc.dk Message-ID: <3FFD5D9B.19309.B96194@localhost> Priority: normal X-mailer: Pegasus Mail for Windows (v4.01) X-Spam-Checker-Version: SpamAssassin 2.55 (1.174.2.19-2003-05-19-exp) X-Spam-Report: X-Spam-Status: No, hits=0.0 required=7.0 tests=none version=2.55 X-Spam-Level: Dear CCL! In my files I keep the following quotation from A. Comte: "Every attempt to employ mathematical methods in the study of chemical questions must be considered profoundly irrational and contrary to the spirit in chemistry. If mathematical analysis should ever hold a prominent place in chemistry - an aberration which is happily almost impossible - it would occasion a rapid and widespread degeneration of that science." A. Comte (1830) I got it several years ago from an Internet page, without any details. Does anybody know this text? A. Comte must be the philosopher Auguste Comte, and the year 1830 may indicate his work "Cours de philosophie positive" which was published in this and the following years. But what can he have meant? Any comments? Yours, Jens >--< =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= JENS SPANGET-LARSEN Office: +45 4674 2710 Department of Chemistry Fax: +45 4674 3011 Roskilde University (RUC) Mobile: +45 2320 6246 P.O.Box 260 E-Mail: spanget*at*ruc.dk DK-4000 Roskilde, Denmark http://virgil.ruc.dk/~spanget =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= From chemistry-request@ccl.net Thu Jan 8 17:55:48 2004 Received: from mta1.appstate.edu (mailhub.appstate.edu [152.10.1.150]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i08MtGX9002746 for >ccl.net>; Thu, 8 Jan 2004 17:55:17 -0500 Received: from ws2.appstate.edu (ws2.appstate.edu [152.10.1.41]) by mta1.appstate.edu (8.12.8/8.12.8) with ESMTP id i08MocpH011197 for >ccl.net>; Thu, 8 Jan 2004 17:50:38 -0500 Received: from kohn.appstate.edu (cohn.chem.appstate.edu [152.10.114.100]) by appstate.edu (PMDF V6.2-X17 #30685) with ESMTP id <01L55Y3F1YBAAKULPQ<>appstate.edu> for CHEMISTRY<>ccl.net; Thu, 08 Jan 2004 17:50:37 -0400 (EDT) Date: Thu, 08 Jan 2004 17:50:39 -0500 From: Steve Williams >appstate.edu> Subject: CCL: archive section of gaussian output file X-Sender: willsd<>imap.appstate.edu To: CHEMISTRY<>ccl.net Message-id: <5.1.0.14.0.20040108174008.02840e98<>imap.appstate.edu> MIME-version: 1.0 X-Mailer: QUALCOMM Windows Eudora Version 5.1 Content-type: text/plain; format=flowed; charset=us-ascii X-MailScanner-Information: Please contact the Helpdesk @ 6266 for more information X-MailScanner-ASU-mta1: Found to be clean X-MailScanner-SpamCheck: not spam, SpamAssassin (score=0, required 7) X-Spam-Status: No, hits=0.0 required=7.0 tests=none version=2.55 X-Spam-Checker-Version: SpamAssassin 2.55 (1.174.2.19-2003-05-19-exp) I am sure that someone out there can answer this question but I cannot recall it being asked in the past 12 or so years I've been on CCL: I need the equivalent of high precision vibrational mode data from g98 and g03 calculation that I have already run (some of the mp2 freq=raman took quite a long time), but I foolishly did not always specify freq=hpmodes in the route line. Had I done so, the required displacements (with more than 2 digits of precision) would be nicely labeled in the output files.... I think that this information is included in the archive section (since I think this is where gaussview gets its information) at the end of the out put file, but I am not sure how it is formatted there, nor where it is located. Can anyone help? I have included a typical archive section. (Apologies in advance for including a large lump of nearly incomprehensible text....) Thanks, Steve Williams 1\1\GINC-MERLIN\Freq\RMP2-FC\CC-pVDZ\C6F6\WILLSD\08-Jan-2004\0\\#N GEO M=ALLCHECK GUESS=READ SCRF=CHECK GENCHK RMP2(FC)/CC-PVDZ FREQ\\c6f6 op timization from mp2 6-31g geom\\0,1\C,1.3998141963,0.,0.\C,0.699907098 2,-1.2122746546,0.\C,-0.6999070982,-1.2122746546,0.\C,-1.3998141963,0. ,0.\C,-0.6999070982,1.2122746546,0.\C,0.6999070982,1.2122746546,0.\F,2 .736641702,0.,0.\F,1.368320851,-2.370001235,0.\F,-1.368320851,-2.37000 1235,0.\F,-2.736641702,0.,0.\F,-1.368320851,2.370001235,0.\F,1.3683208 51,2.370001235,0.\\Version=IA64-Linux-G03RevB.04\State=1-A1G\HF=-823.7 956508\MP2=-825.6545979\RMSD=5.500e-10\RMSF=2.334e-05\Dipole=0.,0.,0.\ DipoleDeriv=1.2213003,0.,0.,0.,0.0827229,0.,0.,0.,0.0746919,0.3673672, -0.4930185,0.,-0.4930185,0.9366559,0.,0.,0.,0.0746919,0.3673672,0.4930 185,0.,0.4930185,0.9366559,0.,0.,0.,0.0746919,1.2213003,0.,0.,0.,0.082 7229,0.,0.,0.,0.0746919,0.3673672,-0.4930185,0.,-0.4930185,0.9366559,0 .,0.,0.,0.0746919,0.3673672,0.4930185,0.,0.4930185,0.9366559,0.,0.,0., 0.0746919,-1.1498277,0.,0.,0.,-0.1541955,0.,0.,0.,-0.0746919,-0.403103 5,0.4311214,0.,0.4311214,-0.9009196,0.,0.,0.,-0.0746919,-0.4031035,-0. 4311214,0.,-0.4311214,-0.9009196,0.,0.,0.,-0.0746919,-1.1498277,0.,0., 0.,-0.1541955,0.,0.,0.,-0.0746919,-0.4031035,0.4311214,0.,0.4311214,-0 .9009196,0.,0.,0.,-0.0746919,-0.4031035,-0.4311214,0.,-0.4311214,-0.90 09196,0.,0.,0.,-0.0746919\Polar=74.1514055,0.,74.1514054,0.,0.,26.2627 088\PolarDeriv=6.5364636,-0.0000023,0.261922,0.,0.,0.9355935,-0.000001 3,-3.3066,-0.0000005,0.,0.,0.,0.,0.,0.,3.3856301,0.0000003,0.,-1.56552 14,0.0733825,4.9630245,0.,0.,0.4677967,-3.01697,3.1795014,-2.8703195,0 .,0.,-0.8102477,0.,0.,0.,1.6927745,-2.9320186,0.,1.5655191,0.0733809,- 4.9630249,0.,0.,-0.4677967,-3.0169689,-3.179502,-2.8703194,0.,0.,-0.81 02477,0.,0.,0.,-1.6927745,-2.9320177,0.,-6.5364636,0.0000023,-0.261922 ,0.,0.,-0.9355934,0.0000013,3.3066,0.0000005,0.,0.,0.,0.,0.,0.,-3.3856 3,-0.0000003,0.,1.5655214,-0.0733825,-4.9630245,0.,0.,-0.4677967,3.016 97,-3.1795014,2.8703195,0.,0.,0.8102477,0.,0.,0.,-1.6927746,2.9320185, 0.,-1.5655191,-0.0733809,4.9630249,0.,0.,0.4677967,3.0169689,3.179502, 2.8703194,0.,0.,0.8102477,0.,0.,0.,1.6927744,2.9320177,0.,7.9407144,0. 000002,0.9252922,0.,0.,-0.0173604,0.0000002,2.4324331,0.0000002,0.,0., 0.,0.,0.,0.,1.3548991,0.0000001,0.,3.1638827,-2.5721909,1.269068,0.,0. ,-0.0086802,-1.2668918,2.0227312,-6.4112213,0.,-0.0000002,0.0150345,0. ,0.,0.,0.6774501,-1.1733774,0.,-3.1638821,-2.5721905,-1.2690679,0.,0., 0.0086802,-1.2668921,-2.0227314,-6.4112213,0.,0.,0.0150345,0.,0.,0.,-0 .6774504,-1.1733779,0.,-7.9407144,-0.000002,-0.9252922,0.,-0.0000002,0 .0173604,-0.0000002,-2.4324331,-0.0000002,0.,0.,0.,0.,0.,0.,-1.354899, -0.0000001,0.,-3.1638827,2.5721909,-1.269068,0.,0.,0.0086802,1.2668918 ,-2.0227312,6.4112213,0.,0.,-0.0150345,0.,0.,0.,-0.6774501,1.1733774,0 .,3.1638821,2.5721905,1.2690679,0.,0.,-0.0086802,1.2668921,2.0227314,6 .4112213,0.,0.0000002,-0.0150345,0.,0.,0.,0.6774503,1.1733779,0.\Hyper Polar=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.\PG=D06H [3C2'(F1C1.C1F1)]\NImag=0\ \0.74883548,0.,0.75146076,0.,0.,0.11122192,-0.16869487,-0.07137791,0., 0.75080444,-0.15532490,-0.29958180,0.,0.00113678,0.74949180,0.,0.,-0.0 4529138,0.,0.,0.11122192,-0.01824366,-0.06474334,0.,-0.36502526,0.0419 7350,0.,0.75080444,-0.02635172,0.03435009,0.,-0.04197350,-0.10325140,0 .,-0.00113678,0.74949180,0.,0.,-0.01128509,0.,0.,-0.04529138,0.,0.,0.1 1122192,-0.00641731,0.,0.,-0.01824366,0.02635172,0.,-0.16869487,0.1553 2490,0.,0.74883548,0.,-0.05338241,0.,0.06474334,0.03435009,0.,0.071377 91,-0.29958180,0.,0.,0.75146077,0.,0.,0.01617535,0.,0.,-0.01128509,0., 0.,-0.04529138,0.,0.,0.11122192,-0.01824366,0.06474334,0.,-0.04164114, -0.02033648,0.,0.06064697,-0.01919581,0.,-0.16869487,-0.07137791,0.,0. 75080444,0.02635172,0.03435009,0.,-0.02033648,-0.01815859,0.,0.0191958 1,-0.04454054,0.,-0.15532490,-0.29958180,0.,0.00113678,0.74949180,0.,0 .,-0.01128509,0.,0.,0.01617535,0.,0.,-0.01128509,0.,0.,-0.04529138,0., 0.,0.11122191,-0.16869487,0.07137791,0.,0.06064697,0.01919581,0.,-0.04 164114,0.02033648,0.,-0.01824366,-0.06474334,0.,-0.36502526,0.04197350 ,0.,0.75080445,0.15532490,-0.29958180,0.,-0.01919581,-0.04454054,0.,0. 02033648,-0.01815859,0.,-0.02635172,0.03435009,0.,-0.04197350,-0.10325 140,0.,-0.00113678,0.74949180,0.,0.,-0.04529138,0.,0.,-0.01128509,0.,0 .,0.01617535,0.,0.,-0.01128509,0.,0.,-0.04529138,0.,0.,0.11122191,-0.3 7564596,0.,0.,-0.04694567,0.00719182,0.,0.00352078,0.00129283,0.,0.002 71598,0.,0.,0.00352078,-0.00129283,0.,-0.04694567,-0.00719182,0.,0.452 76621,0.,-0.06898543,0.,-0.03952043,0.00317097,0.,0.00470024,-0.007895 13,0.,0.,0.00205744,0.,-0.00470024,-0.00789513,0.,0.03952043,0.0031709 7,0.,0.,0.06174421,0.,0.,-0.03496882,0.,0.,0.00634605,0.,0.,0.00542268 ,0.,0.,-0.00281295,0.,0.,0.00542268,0.,0.,0.00634605,0.,0.,0.02227519, 0.00464052,-0.00973714,0.,-0.14565056,0.13278791,0.,-0.02335689,0.0531 3942,0.,-0.00244608,-0.00814521,0.,0.00222208,-0.00028516,0.,-0.007636 22,-0.00174126,0.,0.00934886,-0.00112012,0.,0.15949971,0.03697511,-0.0 4841521,0.,0.13278791,-0.29898083,0.,0.00642717,-0.02041780,0.,-0.0047 3779,-0.00192827,0.,-0.00028516,0.00255135,0.,-0.00514867,0.00326188,0 .,-0.00312741,0.00689654,0.,-0.16931749,0.35501071,0.,0.,0.00634605,0. ,0.,-0.03496882,0.,0.,0.00634605,0.,0.,0.00542268,0.,0.,-0.00281296,0. ,0.,0.00542268,0.,0.,-0.00495717,0.,0.,0.02227519,-0.00244608,0.008145 21,0.,-0.02335689,-0.05313942,0.,-0.14565056,-0.13278791,0.,0.00464052 ,0.00973714,0.,-0.00763622,0.00174126,0.,0.00222207,0.00028516,0.,-0.0 0318710,-0.00266024,0.,0.00567038,0.00100365,0.,0.15949971,0.00473779, -0.00192827,0.,-0.00642717,-0.02041780,0.,-0.13278791,-0.29898083,0.,- 0.03697511,-0.04841521,0.,0.00514867,0.00326188,0.,0.00028515,0.002551 34,0.,-0.00334279,0.00027875,0.,-0.00100365,0.01057501,0.,0.16931749,0 .35501071,0.,0.,0.00542268,0.,0.,0.00634605,0.,0.,-0.03496882,0.,0.,0. 00634605,0.,0.,0.00542268,0.,0.,-0.00281296,0.,0.,0.00054603,0.,0.,-0. 00495717,0.,0.,0.02227519,0.00271598,0.,0.,0.00352078,-0.00129283,0.,- 0.04694567,-0.00719182,0.,-0.37564596,0.,0.,-0.04694567,0.00719182,0., 0.00352078,0.00129283,0.,-0.00530996,0.,0.,-0.00318710,0.00334279,0.,0 .00934886,0.00312741,0.,0.45276621,0.,0.00205744,0.,-0.00470024,-0.007 89513,0.,0.03952043,0.00317097,0.,0.,-0.06898543,0.,-0.03952043,0.0031 7097,0.,0.00470024,-0.00789513,0.,0.,0.00028150,0.,0.00266024,0.000278 75,0.,0.00112012,0.00689654,0.,0.,0.06174421,0.,0.,-0.00281295,0.,0.,0 .00542268,0.,0.,0.00634605,0.,0.,-0.03496882,0.,0.,0.00634605,0.,0.,0. 00542268,0.,0.,0.00079140,0.,0.,0.00054603,0.,0.,-0.00495717,0.,0.,0.0 2227519,-0.00244608,-0.00814521,0.,0.00222208,-0.00028516,0.,-0.007636 22,-0.00174126,0.,0.00464052,-0.00973714,0.,-0.14565056,0.13278791,0., -0.02335689,0.05313942,0.,-0.00318710,0.00266024,0.,-0.00111637,0.0024 2118,0.,0.00201167,0.00034128,0.,0.00934886,-0.00112012,0.,0.15949971, -0.00473779,-0.00192827,0.,-0.00028516,0.00255134,0.,-0.00514867,0.003 26188,0.,0.03697511,-0.04841521,0.,0.13278791,-0.29898083,0.,0.0064271 7,-0.02041780,0.,0.00334279,0.00027875,0.,0.00242118,-0.00391210,0.,-0 .00034128,-0.00492003,0.,-0.00312741,0.00689654,0.,-0.16931749,0.35501 071,0.,0.,0.00542269,0.,0.,-0.00281296,0.,0.,0.00542268,0.,0.,0.006346 04,0.,0.,-0.03496881,0.,0.,0.00634604,0.,0.,0.00054603,0.,0.,0.0007914 1,0.,0.,0.00054603,0.,0.,-0.00495717,0.,0.,0.02227519,0.00464052,0.009 73714,0.,-0.00763622,0.00174126,0.,0.00222208,0.00028516,0.,-0.0024460 8,0.00814521,0.,-0.02335689,-0.05313942,0.,-0.14565056,-0.13278791,0., 0.00934886,0.00112012,0.,0.00201167,-0.00034128,0.,-0.00111636,-0.0024 2118,0.,-0.00318710,-0.00266024,0.,0.00567038,0.00100365,0.,0.15949971 ,-0.03697511,-0.04841521,0.,0.00514867,0.00326188,0.,0.00028516,0.0025 5134,0.,0.00473779,-0.00192827,0.,-0.00642717,-0.02041780,0.,-0.132787 91,-0.29898083,0.,0.00312741,0.00689654,0.,0.00034128,-0.00492003,0.,- 0.00242118,-0.00391210,0.,-0.00334279,0.00027875,0.,-0.00100365,0.0105 7501,0.,0.16931749,0.35501071,0.,0.,0.00634604,0.,0.,0.00542268,0.,0., -0.00281296,0.,0.,0.00542269,0.,0.,0.00634604,0.,0.,-0.03496881,0.,0., -0.00495717,0.,0.,0.00054603,0.,0.,0.00079141,0.,0.,0.00054603,0.,0.,- 0.00495717,0.,0.,0.02227519\\-0.00005122,0.,0.,-0.00002561,0.00004436, 0.,0.00002561,0.00004436,0.,0.00005122,0.,0.,0.00002561,-0.00004436,0. ,-0.00002561,-0.00004436,0.,0.00002540,0.,0.,0.00001270,-0.00002200,0. ,-0.00001270,-0.00002200,0.,-0.00002540,0.,0.,-0.00001270,0.00002200,0 .,0.00001270,0.00002200,0.\\\@ From chemistry-request@ccl.net Thu Jan 8 13:10:17 2004 Received: from antivirus1.its.rochester.edu (antivirus1.its.rochester.edu [128.151.57.50]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i08I9jX9029409 for ; Thu, 8 Jan 2004 13:09:45 -0500 Received: from antivirus1.its.rochester.edu (localhost [127.0.0.1]) by antivirus1.its.rochester.edu (8.12.9/8.12.4) with ESMTP id i08I9djZ000096 for ; Thu, 8 Jan 2004 13:09:39 -0500 (EST) Received: from mail.rochester.edu (mail1.ats.rochester.edu [128.151.224.31]) by antivirus1.its.rochester.edu (8.12.9/8.12.4) with SMTP id i08I9cwV000083 for ; Thu, 8 Jan 2004 13:09:38 -0500 (EST) Received: from mail.rochester.edu (mail.rochester.edu [128.151.224.17]) by mail.rochester.edu (8.12.10/8.12.1) with SMTP id i08I9cnJ014914 for ; Thu, 8 Jan 2004 13:09:38 -0500 (EST) Sender: weiz$at$mail.rochester.edu From: "weiz" Reply-to: weiz$at$mail.rochester.edu To: chemistry$at$ccl.net Subject: help about gaussian X-Mailer: Quality Web Email v3.0q, http://netwinsite.com/refw.htm Date: Thu, 08 Jan 2004 13:09:38 -0500 Priority: normal Message-id: <3ffd9ce2.3a41.15764$at$mail.rochester.edu> X-Spam-Status: No, hits=0.0 required=7.0 tests=none version=2.55 X-Spam-Checker-Version: SpamAssassin 2.55 (1.174.2.19-2003-05-19-exp) Hi, all: I am doing the geometry optimization of a system with 132 atoms. and I used the keyword "opt=modredundant" to constrain some distances and dihedral angles. the input file is like following: **************************** #T RHF/6-31G(d) Opt=ModRedundant Test Test 0 1 C 0.1 0.1 0.1 .............. //the XYZ format coordinates ............. ............. N1 N2 N3 N4 F //the constraints, about 32 constraints in total N6 N7 F ........ ............. ************************ the calculation stopped after 8 hours and gave the error message like this: ************************** ShPair-CalcS2-2 allocation failure: iend,mxcore= 3448329 2993230 Error termination via Lnk1e in /usr/local/stow/Gaussian-linda/g98/l701.exe. Job cpu time: 0 days 9 hours 21 minutes 46.1 seconds. File lengths (MBytes): RWF= 598 Int= 0 D2E= 0 Chk= 21 Scr= 1 ************************** Could anybody tell me what is going on here? Thank you very much. Wei Zhuang