From owner-chemistry@ccl.net Tue May 1 00:32:00 2012 From: "Chin Hung Lai chlai125 ~ csmu.edu.tw" To: CCL Subject: CCL:G: Gaussian optimization problem Message-Id: <-46824-120430215349-591-fCXFnLaGUOcxVY3OwlqzjQ . server.ccl.net> X-Original-From: "Chin Hung Lai" Date: Mon, 30 Apr 2012 21:53:48 -0400 Sent to CCL by: "Chin Hung Lai" [chlai125]*[csmu.edu.tw] Dears all: I just brought Gaussian 09 for windows and installed in my computer. But there was something wrong happened as I used CCSD/AUG-cc-pVTZ to calculate the geometry of H2. My input file and output files could be seen below: the input file: %chk=H2.chk %mem=1500MB %nproc=1 #p ccsd(maxcycles=950)/AUG-cc-pVTZ scf=direct optcyc=5 opt=(grad,noeigen) Geometry of H2 0,1 H H 1 r1 r1=0.7070 the complete output file Entering Link 1 = C:\G09W\l1.exe PID= 912. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 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. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- 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. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevC.01 23-Sep-2011 01-May-2012 ****************************************** %chk=H2.chk %mem=1500MB %nproc=1 Will use up to 1 processors via shared memory. ---------------------------------------------------------------------- #p ccsd(maxcycles=950)/AUG-cc-pVTZ scf=direct optcyc=5 opt=(grad,noeig en) ---------------------------------------------------------------------- 1/6=5,10=7,11=1,18=40,38=1/1,3; 2/12=2,17=6,18=5,29=3,40=1/2; 3/5=16,6=1,7=10,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,9=120000,10=1/1,4; 9/5=7,6=950,15=1/13; 11/28=-8,29=200,42=3/11; 10/5=6/2; 6/7=2,8=2,9=2,10=2/1; 7/12=7,29=1/1,2,3,16; 1/6=5,10=7,11=1,18=40/3(2); 2/29=3/2; 99//99; 2/29=3/2; 3/5=16,6=1,7=10,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 8/6=4,9=120000,10=1/1,4; 9/5=7,6=950,15=1/13; 11/28=-8,29=200,42=3/11; 10/5=6/2; 7/12=7/1,2,3,16; 1/6=5,11=1,18=40/3(-9); 2/29=3/2; 6/7=2,8=2,9=2,10=2/1; 99//99; Leave Link 1 at Tue May 01 09:35:08 2012, MaxMem= 196608000 cpu: 0.0 (Enter C:\G09W\l101.exe) -------------- Geometry of H2 -------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: H H 1 r1 Variables: r1 0.707 NAtoms= 2 NQM= 0 NQMF= 0 NMMI= 2 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 IAtWgt= 1 1 AtmWgt= 1.0078250 1.0078250 NucSpn= 1 1 AtZEff= 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 Leave Link 101 at Tue May 01 09:35:08 2012, MaxMem= 196608000 cpu: 0.0 The information for my computer is 11.2" iMac CPU: Intel Core i3(3.2 GHz) no. of Processes: 2 RAM: 8 GB Operating Sytem: Mac OS X 10.6.8 + Windows XP SP3 Please give me your hands Sincerely yours Chin-Hung Lai 2012,05,01 From owner-chemistry@ccl.net Tue May 1 08:06:01 2012 From: "John Keller jwkeller::alaska.edu" To: CCL Subject: CCL: Tinker v 6.0 requires the Intel fortran compiler? Message-Id: <-46825-120501012532-9871-adt7VlczUyYyJAHbkK4vKw(_)server.ccl.net> X-Original-From: "John Keller" Date: Tue, 1 May 2012 01:25:30 -0400 Sent to CCL by: "John Keller" [jwkeller*o*alaska.edu] In order to run Tinker v. 6.0 with multiple cores, is one required to install the proprietary Intel fortran compiler? ($360, academic). From owner-chemistry@ccl.net Tue May 1 08:41:01 2012 From: "Wolfgang Roth wolfgang[*]electronic-origins.net" To: CCL Subject: CCL: prediction of fluorescence? Message-Id: <-46826-120501023218-24955-kVTSkRPlC6H7AxR9lDtQ8Q%server.ccl.net> X-Original-From: Wolfgang Roth Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-15; format=flowed Date: Tue, 01 May 2012 08:32:04 +0200 MIME-Version: 1.0 Sent to CCL by: Wolfgang Roth [wolfgang^electronic-origins.net] Dear Victor, > but as far as predicting if a molecule will *actually* fluoresce, I don't know how to calculate this, or even if it is possible. > Any pointers? From my point of view you'll have to go into the dynamics of the excited state after electronic excitation. If you look at a Jablonski diagram, there are many processes that can 'happen' to your chromophor and that don't result in fluorescence. My answer is therefore, that your collegues question cannot be answer by two or three single point calculations. I remember that Michael Robb did some investigations on photochemical reactions about ten to fifteen years ago that explored the excitated state potential surface of small (aromatic?) molecules. Regards Wolfgang From owner-chemistry@ccl.net Tue May 1 09:16:00 2012 From: "Jan H Jensen jhjensen[]chem.ku.dk" To: CCL Subject: CCL: Computational Chemistry Highlights: April issue Message-Id: <-46827-120501030929-32572-c/WcIdgzTEgeJN1atD31rg%x%server.ccl.net> X-Original-From: "Jan H Jensen" Date: Tue, 1 May 2012 03:09:27 -0400 Sent to CCL by: "Jan H Jensen" [jhjensen=chem.ku.dk] The April issue of Computational Chemistry Highlights is out. http://www.compchemhighlights.org/2012_04_01_archive.html CCH is an overlay journal that identifies the most important papers in computational and theoretical chemistry published in the last 1-2 years. CCH is not affiliated with any publisher: it is a free resource run by scientists for scientists. You can read more about it here. Table of content for this issue features contributions from CCH editors Steven Bachrach, Kieron Burke, Andres Cisneros, Sason Shaik, Robert Paton, Marcel Swart, and Jan Jensen: Enzymatic catalysis of anti-Baldwin ring closure in Polyether Biosynthesis Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning Resolution of identity approach for the Kohn-Sham correlation energy with exact-exchange random-phase approximation Steric Crowding Can Stabilize a Labile Molecule: Solving the Hexaphenyethane Riddle Hydrogen-bond stabilization in oxyanion holes: grand jet to three dimensions Conformations and Fluorescence of Encapsulated Stilbene Quadruple bonding in C2 and analogous eight-valence electron species Exchange-Enhanced Open-Shell States: Hund's rule for Bioinorganic Species Applied to H-abstraction Editorial: First indication of impact Interested in more? There are many ways to subscribe to CCH updates. From owner-chemistry@ccl.net Tue May 1 09:51:00 2012 From: "Saurabh mohit saurabh.mohit[#]gmail.com" To: CCL Subject: CCL:G: Gaussian optimization problem Message-Id: <-46828-120501044752-30828-212JmnH0TzufYRRwBEyN/A*|*server.ccl.net> X-Original-From: Saurabh mohit Content-Type: multipart/alternative; boundary=0015175cd5cec88a3e04bef59f42 Date: Tue, 1 May 2012 14:17:43 +0530 MIME-Version: 1.0 Sent to CCL by: Saurabh mohit [saurabh.mohit],[gmail.com] --0015175cd5cec88a3e04bef59f42 Content-Type: text/plain; charset=ISO-8859-1 Dear Lai, It seems that you are providing too much memory for such a small job. You better decrease %mem=100MB and run the file again. It should run. regards Saurabh Srivastava On Tue, May 1, 2012 at 7:23 AM, Chin Hung Lai chlai125 ~ csmu.edu.tw < owner-chemistry-,-ccl.net> wrote: > > Sent to CCL by: "Chin Hung Lai" [chlai125]*[csmu.edu.tw] > Dears all: > I just brought Gaussian 09 for windows and installed in my computer. But > there was something wrong happened as I used CCSD/AUG-cc-pVTZ to calculate > the geometry of H2. My input file and output files could be seen below: > the input file: > %chk=H2.chk > %mem=1500MB > %nproc=1 > #p ccsd(maxcycles=950)/AUG-cc-pVTZ scf=direct optcyc=5 > opt=(grad,noeigen) > > Geometry of H2 > > 0,1 > H > H 1 r1 > > r1=0.7070 > > the complete output file > Entering Link 1 = C:\G09W\l1.exe PID= 912. > > Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, > Gaussian, Inc. All Rights Reserved. > > This is part of the Gaussian(R) 09 program. It is based on > the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), > the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), > the Gaussian(R) 94 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. > > This software contains proprietary and confidential information, > including trade secrets, belonging to Gaussian, Inc. > > This software is provided under written license and may be > used, copied, transmitted, or stored only in accord with that > written license. > > The following legend is applicable only to US Government > contracts under FAR: > > RESTRICTED RIGHTS LEGEND > > Use, reproduction and disclosure by the US Government is > subject to restrictions as set forth in subparagraphs (a) > and (c) of the Commercial Computer Software - Restricted > Rights clause in FAR 52.227-19. > > Gaussian, Inc. > 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 > > > --------------------------------------------------------------- > 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. > --------------------------------------------------------------- > > > Cite this work as: > Gaussian 09, Revision C.01, > M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, > M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, > G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, > A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, > M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, > Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., > J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, > K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, > K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, > M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, > V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, > O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, > R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, > P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, > O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, > and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. > > ****************************************** > Gaussian 09: IA32W-G09RevC.01 23-Sep-2011 > 01-May-2012 > ****************************************** > %chk=H2.chk > %mem=1500MB > %nproc=1 > Will use up to 1 processors via shared memory. > ---------------------------------------------------------------------- > #p ccsd(maxcycles=950)/AUG-cc-pVTZ scf=direct optcyc=5 opt=(grad,noeig > en) > ---------------------------------------------------------------------- > 1/6=5,10=7,11=1,18=40,38=1/1,3; > 2/12=2,17=6,18=5,29=3,40=1/2; > 3/5=16,6=1,7=10,11=9,16=1,25=1,30=1,71=1/1,2,3; > 4//1; > 5/5=2,38=5/2; > 8/6=4,9=120000,10=1/1,4; > 9/5=7,6=950,15=1/13; > 11/28=-8,29=200,42=3/11; > 10/5=6/2; > 6/7=2,8=2,9=2,10=2/1; > 7/12=7,29=1/1,2,3,16; > 1/6=5,10=7,11=1,18=40/3(2); > 2/29=3/2; > 99//99; > 2/29=3/2; > 3/5=16,6=1,7=10,11=9,16=1,25=1,30=1,71=1/1,2,3; > 4/5=5,16=3/1; > 5/5=2,38=5/2; > 8/6=4,9=120000,10=1/1,4; > 9/5=7,6=950,15=1/13; > 11/28=-8,29=200,42=3/11; > 10/5=6/2; > 7/12=7/1,2,3,16; > 1/6=5,11=1,18=40/3(-9); > 2/29=3/2; > 6/7=2,8=2,9=2,10=2/1; > 99//99; > Leave Link 1 at Tue May 01 09:35:08 2012, MaxMem= 196608000 cpu: > 0.0 > (Enter C:\G09W\l101.exe) > -------------- > Geometry of H2 > -------------- > Charge = 0 Multiplicity = 1 > Symbolic Z-Matrix: > H > H 1 r1 > Variables: > r1 0.707 > > NAtoms= 2 NQM= 0 NQMF= 0 NMMI= 2 NMMIF= 0 > NMic= 0 NMicF= 0. > Isotopes and Nuclear Properties: > (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments > (NMagM) > in nuclear magnetons) > > Atom 1 2 > IAtWgt= 1 1 > AtmWgt= 1.0078250 1.0078250 > NucSpn= 1 1 > AtZEff= 0.0000000 0.0000000 > NQMom= 0.0000000 0.0000000 > NMagM= 2.7928460 2.7928460 > Leave Link 101 at Tue May 01 09:35:08 2012, MaxMem= 196608000 cpu: > 0.0 > > The information for my computer is > 11.2" iMac > CPU: Intel Core i3(3.2 GHz) > no. of Processes: 2 > RAM: 8 GB > Operating Sytem: Mac OS X 10.6.8 + Windows XP SP3 > > Please give me your hands > Sincerely yours > Chin-Hung Lai 2012,05,01> > > -- Saurabh Srivastava Research Scholar c/o Prof. N. Sathyamurthy Dept. of Chemistry Indian Institute of Technology, Kanpur "The More You Know, You Know How Little You Know" --0015175cd5cec88a3e04bef59f42 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Dear Lai,
It seems that you are providing too much memory for such a sma= ll job. You better decrease %mem=3D100MB and run the file again. It should = run.
regards
Saurabh Srivastava

On= Tue, May 1, 2012 at 7:23 AM, Chin Hung Lai chlai125 ~ csmu.edu.tw <owner-chemistry-,-ccl.net> w= rote:

Sent to CCL by: "Chin Hung Lai" [chlai125]*[csmu.edu.tw]
Dears all:
=A0I just brought Gaussian 09 for windows and installed in my computer. Bu= t there was something wrong happened as I used CCSD/AUG-cc-pVTZ to calculat= e the geometry of H2. My input file and output files could be seen below: the input file:
%chk=3DH2.chk
%mem=3D1500MB
%nproc=3D1
#p ccsd(maxcycles=3D950)/AUG-cc-pVTZ =A0scf=3Ddirect =A0optcyc=3D5
opt=3D(grad,noeigen)

Geometry of H2

0,1
H
H 1 r1

r1=3D0.7070

the complete output file
=A0Entering Link 1 =3D C:\G09W\l1.exe PID=3D =A0 =A0 =A0 912.

=A0Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011,
=A0 =A0 =A0 =A0 =A0 =A0Gaussian, Inc. =A0All Rights Reserved.

=A0This is part of the Gaussian(R) 09 program. =A0It is based on
=A0the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
=A0the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
=A0the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
=A0the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
=A0the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
=A0the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
=A0the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
=A0University), and the Gaussian 82(TM) system (copyright 1983,
=A0Carnegie Mellon University). Gaussian is a federally registered
=A0trademark of Gaussian, Inc.

=A0This software contains proprietary and confidential information,
=A0including trade secrets, belonging to Gaussian, Inc.

=A0This software is provided under written license and may be
=A0used, copied, transmitted, or stored only in accord with that
=A0written license.

=A0The following legend is applicable only to US Government
=A0contracts under FAR:

=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0RESTRICTED RIGHTS LEGEND

=A0Use, reproduction and disclosure by the US Government is
=A0subject to restrictions as set forth in subparagraphs (a)
=A0and (c) of the Commercial Computer Software - Restricted
=A0Rights clause in FAR 52.227-19.

=A0Gaussian, Inc.
=A0340 Quinnipiac St., Bldg. 40, Wallingford CT 06492


=A0---------------------------------------------------------------
=A0Warning -- This program may not be used in any manner that
=A0competes with the business of Gaussian, Inc. or will provide
=A0assistance to any competitor of Gaussian, Inc. =A0The licensee
=A0of this program is prohibited from giving any competitor of
=A0Gaussian, Inc. access to this program. =A0By using this program,
=A0the user acknowledges that Gaussian, Inc. is engaged in the
=A0business of creating and licensing software in the field of
=A0computational chemistry and represents and warrants to the
=A0licensee that it is not a competitor of Gaussian, Inc. and that
=A0it will not use this program in any manner prohibited above.
=A0---------------------------------------------------------------


=A0Cite this work as:
=A0Gaussian 09, Revision C.01,
=A0M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
=A0M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
=A0G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
=A0A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
=A0M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
=A0Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
=A0J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
=A0K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
=A0K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
=A0M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
=A0V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
=A0O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
=A0R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
=A0P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
=A0O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
=A0and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010.

=A0******************************************
=A0Gaussian 09: =A0IA32W-G09RevC.01 23-Sep-2011
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A001-May-2012
=A0******************************************
=A0%chk=3DH2.chk
=A0%mem=3D1500MB
=A0%nproc=3D1
=A0Will use up to =A0 =A01 processors via shared memory.
=A0---------------------------------------------------------------------- =A0#p ccsd(maxcycles=3D950)/AUG-cc-pVTZ scf=3Ddirect optcyc=3D5 opt=3D(grad= ,noeig
=A0en)
=A0---------------------------------------------------------------------- =A01/6=3D5,10=3D7,11=3D1,18=3D40,38=3D1/1,3;
=A02/12=3D2,17=3D6,18=3D5,29=3D3,40=3D1/2;
=A03/5=3D16,6=3D1,7=3D10,11=3D9,16=3D1,25=3D1,30=3D1,71=3D1/1,2,3;
=A04//1;
=A05/5=3D2,38=3D5/2;
=A08/6=3D4,9=3D120000,10=3D1/1,4;
=A09/5=3D7,6=3D950,15=3D1/13;
=A011/28=3D-8,29=3D200,42=3D3/11;
=A010/5=3D6/2;
=A06/7=3D2,8=3D2,9=3D2,10=3D2/1;
=A07/12=3D7,29=3D1/1,2,3,16;
=A01/6=3D5,10=3D7,11=3D1,18=3D40/3(2);
=A02/29=3D3/2;
=A099//99;
=A02/29=3D3/2;
=A03/5=3D16,6=3D1,7=3D10,11=3D9,16=3D1,25=3D1,30=3D1,71=3D1/1,2,3;
=A04/5=3D5,16=3D3/1;
=A05/5=3D2,38=3D5/2;
=A08/6=3D4,9=3D120000,10=3D1/1,4;
=A09/5=3D7,6=3D950,15=3D1/13;
=A011/28=3D-8,29=3D200,42=3D3/11;
=A010/5=3D6/2;
=A07/12=3D7/1,2,3,16;
=A01/6=3D5,11=3D1,18=3D40/3(-9);
=A02/29=3D3/2;
=A06/7=3D2,8=3D2,9=3D2,10=3D2/1;
=A099//99;
=A0Leave Link =A0 =A01 at Tue May 01 09:35:08 2012, MaxMem=3D =A0196608000 = cpu: =A0 =A0 =A0 0.0
=A0(Enter C:\G09W\l101.exe)
=A0--------------
=A0Geometry of H2
=A0--------------
=A0Charge =3D =A00 Multiplicity =3D 1
=A0Symbolic Z-Matrix:
=A0H
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A01 =A0 =A0r1
=A0 =A0 =A0 Variables:
=A0r1 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A00.707

=A0NAtoms=3D =A0 =A0 =A02 NQM=3D =A0 =A0 =A0 =A00 NQMF=3D =A0 =A0 =A0 0 NMM= I=3D =A0 =A0 =A02 NMMIF=3D =A0 =A0 =A00
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0NMic=3D =A0 =A0 =A0 0 NMicF=3D =A0 =A0 =A00= .
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0Isotopes and Nuclear Properties: =A0(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (= NMagM)
=A0in nuclear magnetons)

=A0Atom =A0 =A0 =A0 =A0 1 =A0 =A0 =A0 =A0 =A0 2
=A0IAtWgt=3D =A0 =A0 =A0 =A0 =A0 1 =A0 =A0 =A0 =A0 =A0 1
=A0AtmWgt=3D =A0 1.0078250 =A0 1.0078250
=A0NucSpn=3D =A0 =A0 =A0 =A0 =A0 1 =A0 =A0 =A0 =A0 =A0 1
=A0AtZEff=3D =A0 0.0000000 =A0 0.0000000
=A0NQMom=3D =A0 =A00.0000000 =A0 0.0000000
=A0NMagM=3D =A0 =A02.7928460 =A0 2.7928460
=A0Leave Link =A0101 at Tue May 01 09:35:08 2012, MaxMem=3D =A0196608000 cp= u: =A0 =A0 =A0 0.0

The information for my computer is
11.2" iMac
CPU: Intel Core i3(3.2 GHz)
no. of Processes: 2
RAM: 8 GB
Operating Sytem: Mac OS X 10.6.8 + Windows XP SP3

Please give me your hands
Sincerely yours
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 = =A0Chin-Hung Lai 2012,05,01



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Saurabh Srivastava
R= esearch Scholar
c/o Prof. N. Sathyamurthy
Dept. of Chemistry
India= n Institute of Technology, Kanpur



"The More You Know, You Know How Little You Know"<= /font>

--0015175cd5cec88a3e04bef59f42-- From owner-chemistry@ccl.net Tue May 1 10:25:00 2012 From: "Herbert Fruchtl herbert.fruchtl*_*st-andrews.ac.uk" To: CCL Subject: CCL: Tinker v 6.0 requires the Intel fortran compiler? Message-Id: <-46829-120501085034-7002-EV16zmG/JrE6hstG/BVXJA#server.ccl.net> X-Original-From: Herbert Fruchtl Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Tue, 01 May 2012 13:50:15 +0100 MIME-Version: 1.0 Sent to CCL by: Herbert Fruchtl [herbert.fruchtl .. st-andrews.ac.uk] Read source/0README. H. On 01/05/12 06:25, John Keller jwkeller::alaska.edu wrote: > > Sent to CCL by: "John Keller" [jwkeller*o*alaska.edu] > In order to run Tinker v. 6.0 with multiple cores, is one required to install the proprietary Intel fortran compiler? ($360, academic).> > -- Herbert Fruchtl Senior Scientific Computing Officer School of Chemistry, School of Mathematics and Statistics University of St Andrews -- The University of St Andrews is a charity registered in Scotland: No SC013532 From owner-chemistry@ccl.net Tue May 1 20:32:00 2012 From: "Hugo Alejandro Jimenez Vazquez hjimenez/a\woodward.encb.ipn.mx" To: CCL Subject: CCL:G: use of four processors in one computer for Gaussian program Message-Id: <-46830-120501202432-8708-FL6ms6n2RLY2/aHYctg5Ug===server.ccl.net> X-Original-From: Hugo Alejandro Jimenez Vazquez Content-Type: TEXT/PLAIN; charset=US-ASCII Date: Tue, 1 May 2012 18:50:28 -0500 (CDT) MIME-Version: 1.0 Sent to CCL by: Hugo Alejandro Jimenez Vazquez [hjimenez=woodward.encb.ipn.mx] On Mon, 30 Apr 2012, Daniele Dondi kaliumster_+_gmail.com wrote: > You need a parallel version of Gaussian to do that. > > DD > > 2012/4/30 alireza zeinali ar.zeinali,+,yahoo.com > > > Dear ccl-netters, > > > > > > I have a quad-core computer on which I have submitted Gaussian program > > under windows. > > > > I tried to use the four processors in the computer by putting %nproc=4. > > However, when I > > checked the task manager, I see only one processor is running. > > > > Anyone has idea how to make use of the four processors? > > > > Thank you > > Alireza > You do not mention which operating system you are using. I am only familiar with the 32-bit Windows and 32-bit and 64-bit Linux versions of Gaussian. I know out of experience that even the 32-bit Windows version is capable of using at least two processor cores, although I have never tried on a computer with more than two cores. Concerning the 64-bit Linux version, I can use 1, 2, 3 or 4 cores in a four-core processor withouth any problems by using the %nproc=x (%nprocshared=x for Gaussian 09) gaussian instruction. One of my students is currently carrying out calculations in a dual-core computer and the output of the "top" command looks like this: top - 18:03:55 up 6:26, 1 user, load average: 2.00, 2.05, 2.45 Tasks: 93 total, 2 running, 91 sleeping, 0 stopped, 0 zombie Cpu(s): 0.0%us, 0.0%sy,100.0%ni, 0.0%id, 0.0%wa, 0.0%hi, 0.0%si, 0.0%st Mem: 3923792k total, 927020k used, 2996772k free, 41256k buffers Swap: 2104472k total, 0k used, 2104472k free, 475616k cached PID USER PR NI VIRT RES SHR S %CPU %MEM TIME+ COMMAND 7272 crisosto 30 10 2438m 346m 3040 R 200 9.1 44:34.38 l1002.exe 1 root 20 0 8072 740 624 S 0 0.0 0:00.41 init 2 root 15 -5 0 0 0 S 0 0.0 0:00.00 kthreadd 3 root RT -5 0 0 0 S 0 0.0 0:00.00 migration/0 4 root 15 -5 0 0 0 S 0 0.0 0:00.05 ksoftirqd/0 In this case I can see that both cores are being used from the 200% CPU usage data (and the temperatur increase of the processor, but that's another story). For four cores this number goes up to 400. In Windows you simply see that in the Task Manager the usage of all the processors goes to the top of the charts. One more thing that you should be aware of is that when you are using more than one processor you need to provide Gaussian with more memory. In principle, for a dual-core processor, twice as much as the minimun required for a single processor. This requirement would escalate with the number of processors employed. This is particularly important for calculations such as vibrational frequencies where there is a minimum for the calculation to run in a "single pass". As an example, there is a calculation that I use a simple benchmark in my computers. It is just a frequency calculation that runs without any trouble with 8MW (64 megabytes) in single-core computers (it also runs without any problem with this amount of memory in dual-core computers). I just assembled my first 4-core computer and tried to carry out this calculation with the same 8MW of memory and i get messages such as these in the output file: . . . %nprocshared=4 Will use up to 4 processors via shared memory. %mem=8MW %chk=test2 . . . One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 2 ShMem 1 Linda. . . . IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 6 centers at a time, making 3 passes doing MaxLOS=2. Estimated number of processors is: 3 . . . 48 vectors produced by pass 3 Test12= 1.25D-14 1.96D-09 XBig12= 2.90D-03 5.87D-03. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. . . . N-N= 5.619054064369D+02 E-N=-3.731378376894D+03 KE= 1.098176122268D+03 Exact polarizability: 179.392 0.103 106.578 0.804 0.935 90.311 Approx polarizability: 202.415 2.353 159.605 6.396 2.430 123.455 PrsmSu: requested number of processors reduced to: 2 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 2 ShMem 1 Linda. . . . These messages concerning the number of processors used went away as soon as I set %mem=32MW, with the full run employing four cores. I hope this information is useful. Regards, -- --- Hugo A. Jimenez Vazquez hjimenez],[woodward.encb.ipn.mx Departamento de Quimica Organica ENCB-IPN Mexico