From David.DeVito@chiphy.unige.ch Sat Mar 14 04:17:44 1998 Received: from sc2a.unige.ch for David.DeVito@chiphy.unige.ch by www.ccl.net (8.8.3/950822.1) id DAA07557; Sat, 14 Mar 1998 03:25:12 -0500 (EST) Received: from PCC2340E.unige.ch ([129.194.52.14]) by sc2a.unige.ch (PMDF V5.1-10 #10385) with SMTP id <01IUNGVI12ZQ001GDY@sc2a.unige.ch> for chemistry@www.ccl.net; Sat, 14 Mar 1998 09:25:10 MET Date: Sat, 14 Mar 1998 09:25:10 +0100 From: David De Vito Subject: Problem with Internal coordinates under GAMESS To: CCL Message-id: <002d01bd4f22$b4708fc0$0e34c281@PCC2340E.unige.ch> MIME-version: 1.0 X-Mailer: Microsoft Outlook Express 4.72.2106.4 Content-type: text/plain; charset=iso-8859-1 Content-transfer-encoding: 7bit X-MSMail-Priority: Normal X-MimeOLE: Produced By Microsoft MimeOLE V4.72.2106.4 X-Priority: 3 Dear GAMESS users, I am trying to do a RHF optimization on an hexa-aquo rhodium complex (without any symetry) in internal coordinates since a want to freeze an H2O molecule during the optimization. But my internal coordinates choice is wrong because the SCF convergence doesn't work and I get the error message below (my input follow this section). Could somebody please help me with my internal ("infernal") coordinates ? Thanks in advance to all responders! And thank you very much for the preciously help ! Yours most respectfully, D. De Vito (new GAMESS user). ---------------------------------------------------------------------------- MAXIMUM GRADIENT = 0.4824830 RMS GRADIENT = 0.0736738 FORCE CONSTANT MATRIX NOT UPDATED --- TAKING FIRST STEP MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 1.989906 TRIM/QA LAMBDA FOR NON-TS MODES = -1.48744894 TRIM/QA STEP HAS LENGTH = 0.300000 RADIUS OF STEP TAKEN= 0.30000 CURRENT TRUST RADIUS= 0.30000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 1.621425 THE DETERMINANT OF THE G MATRIX IS 10**-69 * * * WARNING * * * YOUR B MATRIX HAS A SMALL DETERMINANT. THIS SUGGESTS YOU MAY HAVE BADLY CHOSEN COORDINATES. THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 21.832047 THE DETERMINANT OF THE G MATRIX IS 10***** * * * WARNING * * * YOUR B MATRIX HAS A SMALL DETERMINANT. THIS SUGGESTS YOU MAY HAVE BADLY CHOSEN COORDINATES. THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 297.052785 THE DETERMINANT OF THE G MATRIX IS 10***** * * * WARNING * * * YOUR B MATRIX HAS A SMALL DETERMINANT. THIS SUGGESTS YOU MAY HAVE BADLY CHOSEN COORDINATES. THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS ********** ---------------------------------------------------------------------------- This is my input: $CONTRL SCFTYP=RHF RUNTYP=OPTIMIZE EXETYP=RUN ECP=READ ICHARG=3 MULT=1 UNITS=ANGS NZVAR=51 MAXIT=100 $END $SYSTEM TIMLIM=10000000 MEMORY=10000000 $END $SCF dirscf=.t. $END $statpt IFREEZ(1)=43 NSTEP=100 opttol=1.e-6 dxmax=0.3 purify=.t. $END $ECP Rh-ECP SBK O-ECP NONE H-ECP NONE H-ECP NONE O-ECP NONE H-ECP NONE H-ECP NONE O-ECP NONE H-ECP NONE H-ECP NONE O-ECP NONE H-ECP NONE H-ECP NONE O-ECP NONE H-ECP NONE H-ECP NONE O-ECP NONE H-ECP NONE H-ECP NONE $END $DATA Rh(H2O)6 sym REACTION PATH CN 1 RH1 45.0 0.0004475324 0.0000000000 0.0000140267 SBK O2 8.0 -1.4142318687 0.0000000000 1.4137615969 N31 6 D 1 1 1.2000000000 1.00000000 H3 1.0 -1.1557310639 0.0000000000 2.3797726392 N31 6 H4 1.0 -2.3800723742 0.0000000000 1.1546243396 N31 6 O5 8.0 1.4124940472 0.0000000000 -1.4163632676 N31 6 D 1 1 1.2000000000 1.00000000 H6 1.0 2.3788150350 0.0000000000 -1.1590235146 N31 6 H7 1.0 1.1521963168 0.0000000000 -2.3818916678 N31 6 O8 8.0 1.4143581846 0.0000000000 1.4145304344 N31 6 D 1 1 1.2000000000 1.00000000 H9 1.0 1.7678358477 0.8660254038 1.7681595363 N31 6 H10 1.0 1.7678358477 -0.8660254038 1.7681595363 N31 6 O11 8.0 -1.4159297620 0.0000000000 -1.4120324881 N31 6 D 1 1 1.2000000000 1.00000000 H12 1.0 -1.7700240856 0.8660254038 -1.7650441168 N31 6 H13 1.0 -1.7700240856 -0.8660254038 -1.7650441168 N31 6 O14 8.0 0.0004475324 2.0000000000 0.0000140267 N31 6 D 1 1 1.2000000000 1.00000000 H15 1.0 0.6130216821 2.5000000000 -0.6121566284 N31 6 H16 1.0 -0.6121266174 2.5000000000 0.6121846819 N31 6 O17 8.0 0.0004475324 -2.0000000000 0.0000140267 N31 6 D 1 1 1.2000000000 1.00000000 H18 1.0 -0.6120560392 -2.5000000000 0.6122552985 N31 6 H19 1.0 0.6129511039 -2.5000000000 -0.6122272450 N31 6 $END $ZMAT IZMAT(1)= 1, 2, 1, 1, 3, 2, 2, 3, 2, 1, 1, 4, 2, 2, 4, 2, 1, 3, 4, 2, 1, 3, 1, 5, 1, 2, 5, 1, 2, 3, 5, 1, 2, 3, 1, 6, 5, 2, 6, 5, 1, 3, 6, 5, 1, 2, 1, 7, 5, 2, 7, 5, 1, 3, 7, 5, 1, 6, 1, 8, 1, 2, 8, 1, 17, 3, 8, 1, 2, 3, 1, 9, 8, 2, 9, 8, 1, 3, 9, 8, 1, 2, 1, 10, 8, 2, 10, 8, 1, 3, 10, 8, 1, 9, 1, 11, 1, 2, 11, 1, 2, 3, 11, 1, 2, 3, 1, 12, 11, 2, 12, 11, 1, 3, 12, 11, 1, 2, 1, 13, 11, 2, 13, 11, 1, 3, 13, 11, 1, 12, 1, 14, 1, 2, 14, 1, 2, 3, 14, 1, 2, 8, 1, 15, 14, 2, 15, 14, 1, 3, 15, 14, 1, 2, 1, 16, 14, 2, 16, 14, 1, 3, 16, 14, 1, 15, 1, 17, 1, 2, 17, 1, 2, 3, 17, 1, 2, 8, 1, 18, 17, 2, 18, 17, 1, 3, 18, 17, 1, 8, 1, 19, 17, 2, 19, 17, 1, 3, 19, 17, 1, 18, $END ---------------------------------------------------------------------------- **************************************************************** D. De Vito Department of Physical Chemistry Group of Prof. Weber (Computational Chemistry) University of Geneva Office 106 - Sciences II 30, Quai Ernest-Ansermet 1211 Geneva 4 / Switzerland +4122 / 702.65.35 (Office) +4179 / 310.05.76 (Mobile) +4122 / 733.38.35 (Home) http://lcta/~devito (Personal Page) http://www.unige.ch/sciences/chimie (Web Master) **************************************************************** From pang@dft.chem.cuhk.edu.hk Sat Mar 14 09:17:45 1998 Received: from iris.chem.cuhk.edu.hk for pang@dft.chem.cuhk.edu.hk by www.ccl.net (8.8.3/950822.1) id IAA07972; Sat, 14 Mar 1998 08:19:44 -0500 (EST) Received: from dft by iris.chem.cuhk.edu.hk via ESMTP (940816.SGI.8.6.9/940406.SGI.AUTO) for <@iris.chem.cuhk.edu.hk:chemistry@www.ccl.net> id VAA04584; Sat, 14 Mar 1998 21:20:57 +0800 Received: by dft (950511.SGI.8.6.12.PATCH526/930416.SGI.AUTO) id VAA03846; Sat, 14 Mar 1998 21:16:38 +0800 Date: Sat, 14 Mar 1998 21:16:38 +0800 (HKT) From: patrick To: chemistry@www.ccl.net Subject: electronic spatial extent Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hello! In Gaussian 94, the electronic spatial extent are given. Do you know how to calculate it? Is it a span/greatest distance/diameter of electron cloud of molecule after square root of the given value? Thank you for your attention. Patrick Pang From casida@CERCA.UMontreal.CA Sat Mar 14 19:17:52 1998 Received: from condor.CC.UMontreal.CA for casida@CERCA.UMontreal.CA by www.ccl.net (8.8.3/950822.1) id SAA10507; Sat, 14 Mar 1998 18:21:29 -0500 (EST) From: Received: from balzac.CERCA.UMontreal.CA (balzac.CERCA.UMontreal.CA [132.204.150.21]) by condor.CC.UMontreal.CA with ESMTP id SAA15944 (8.6.11/IDA-1.6); Sat, 14 Mar 1998 18:21:28 -0500 Received: from racine.CERCA.UMontreal.CA by balzac.CERCA.UMontreal.CA (940816.SGI.8.6.9/5.17) id SAA22253; Sat, 14 Mar 1998 18:21:46 -0500 Received: by racine.CERCA.UMontreal.CA (950413.SGI.8.6.12/5.17) id SAA02012; Sat, 14 Mar 1998 18:21:45 -0500 Message-Id: <199803142321.SAA02012@racine.CERCA.UMontreal.CA> Subject: GAUSSIAN: need platform comparison To: CHEMISTRY@www.ccl.net Date: Sat, 14 Mar 1998 18:21:45 -0500 (EST) Cc: belletem@ERE.UMontreal.CA X-Mailer: ELM [version 2.4ME+ PL33 (25)] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Hi, I am forwarding this request in the hopes that someone on the list has some experience answering it: > From: Michel Belletete > To: casida@chimie.umontreal.ca > Subject: gaussian 94 vs gaussian 94W > > Hi Mark, > > As we discussed before, I send you a message about Gaussian 94W. I > would like to know approximately the difference in the time of > calculation to run Gaussian 94W (windows 95 Version) on a 300 MHz > Pentium and to run Gaussian 94 on a Silicon Graphics Challenge R4000 > work station. I will mainly use Gaussian to optimize the geometry of > bithiophene and terthiophene derivatives. > > If a pentium is fast enough, what capacity of hard disk and what amount > of internal memory do you consider sufficient? > > Thanks > > Michel Belletete My fear would be that GAUSSIAN would be cache and memory limited on the Pentium when compared with an SGI with the following hardware inventory: 8 100 MHZ IP19 Processors CPU: MIPS R4400 Processor Chip Revision: 4.0 FPU: MIPS R4000 Floating Point Coprocessor Revision: 0.0 Data cache size: 16 Kbytes Instruction cache size: 16 Kbytes Secondary unified instruction/data cache size: 1 Mbyte Main memory size: 384 Mbytes, 2-way interleaved I/O board, Ebus slot 15: IO4 revision 1 Integral EPC serial ports: 4 Integral Ethernet controller: et0, Ebus slot 15 EPC external interrupts Integral SCSI controller 1: Version WD33C95A, differential, revision 1 Disk drive: unit 5 on SCSI controller 1 Disk drive: unit 4 on SCSI controller 1 Disk drive: unit 3 on SCSI controller 1 Disk drive: unit 2 on SCSI controller 1 Disk drive: unit 1 on SCSI controller 1 Integral SCSI controller 0: Version WD33C95A, single ended, revision 1 Disk drive: unit 4 on SCSI controller 0 Disk drive: unit 3 on SCSI controller 0 Disk drive: unit 2 on SCSI controller 0 Integral SCSI controller 4: Version SCIP/WD33C95A Integral SCSI controller 3: Version SCIP/WD33C95A Integral SCSI controller 2: Version SCIP/WD33C95A Tape drive: unit 6 on SCSI controller 2: DLT Disk drive: unit 4 on SCSI controller 2 Integral EPC parallel port: Ebus slot 15 VME bus: adapter 0 mapped to adapter 61 VME bus: adapter 61 However the SGI is definitely dated at this point and it would not be hard to have a Pentium with a faster CPU. Please respond to me (casida@chimie.umontreal.ca) with a copy to Dr. Belletete (belletem@ERE.UMontreal.CA). I will try to summarize if there are sufficient interest and responses. Many thanks, -- *-------------------------------------------------------* | Mark E. Casida | | Chemistry Computing Professional/ | | Professionnel en chimie theorique | | et calcul numerique | |-------------------------------------------------------| | B-605 Pavillon principal | | Departement de chimie \_____/ | | Universite de Montreal /\0|0/\ | | Case postale 6128 | | | | | | Succursale centre-ville \/ \/ | | Montreal, Quebec H3C 3J7 -----"-"---- | | Canada | |-------------------------------------------------------| | tel: (514) 343-6111 poste/extension 3901 | | fax: (514) 343-2468 | | e-mail: casida@chimie.umontreal.ca | | or Mark.Casida@umontreal.ca | | http://www.centrcn.umontreal.ca/~casida | |-------------------------------------------------------| | === HPCnet at UdeM === | | http://www.centrcn.umontreal.ca/ | | ~casida/HPCnet.d/index.html | | === deMon Users' Home Page === | | http://www.cerca.umontreal.ca/deMon/ | *-------------------------------------------------------*