From owner-chemistry@ccl.net Thu Sep 14 12:26:00 2006 From: "Michael E Miller mill%pica.army.mil" To: CCL Subject: CCL:G: z-matrix input for C70 > > > Message-Id: <-32527-060914122205-28782-9u4y63jukxpa1sb35jZX1g\a/server.ccl.net> X-Original-From: "Michael E Miller" Date: Thu, 14 Sep 2006 12:22:03 -0400 Sent to CCL by: "Michael E Miller" [mill],[pica.army.mil] I have created a z-matrix for the C70 fullerene (based on a C60) for processing in gaussian 03 to run a single point energy calculation. The C60 runs perfectly, but I can not get the C70 to run properly. The z-matrix must be in error, because the Gaussian .log file is indicating a Cs symmetry, but it should be D5h. Does anyone have a z-matrix created for the C70? Thank you. mill*pica.army.mil From owner-chemistry@ccl.net Thu Sep 14 13:17:00 2006 From: "Shobe, David David.Shobe|*|sud-chemie.com" To: CCL Subject: CCL:G: z-matrix input for C70 > > > Message-Id: <-32528-060914131004-22152-h6Jl+JUdXpCbo3q5u0hxGg[a]server.ccl.net> X-Original-From: "Shobe, David" Content-class: urn:content-classes:message Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="us-ascii" Date: Thu, 14 Sep 2006 19:09:48 +0200 MIME-Version: 1.0 Sent to CCL by: "Shobe, David" [David.Shobe^sud-chemie.com] Do you have a graphic interface / visualization program to Gaussian? Perhaps the error will become obvious if you can see it. If the C70 molecule, viewed in the graphic interface, looks OK to you, perhaps it's only slightly off-symmetry, in which case you can use symm=loose. --David Shobe -----Original Message----- > From: owner-chemistry- -ccl.net [mailto:owner-chemistry- -ccl.net] Sent: Thursday, September 14, 2006 12:51 PM To: Shobe, David Subject: CCL:G: z-matrix input for C70 > > > Sent to CCL by: "Michael E Miller" [mill],[pica.army.mil] I have created a z-matrix for the C70 fullerene (based on a C60) for processing in gaussian 03 to run a single point energy calculation. The C60 runs perfectly, but I can not get the C70 to run properly. The z-matrix must be in error, because the Gaussian .log file is indicating a Cs symmetry, but it should be D5h. Does anyone have a z-matrix created for the C70? Thank you. mill]![pica.army.milhttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txtThis e-mail message may contain confidential and / or privileged information. If you are not an addressee or otherwise authorized to receive this message, you should not use, copy, disclose or take any action based on this e-mail or any information contained in the message. If you have received this material in error, please advise the sender immediately by reply e-mail and delete this message. Thank you. From owner-chemistry@ccl.net Thu Sep 14 14:05:01 2006 From: "Juan E. Peralta juanp++rice.edu" To: CCL Subject: CCL:G: z-matrix input for C70 > > > Message-Id: <-32529-060914135229-13240-PtGqq847BwM8mvu7ADtchQ ~~ server.ccl.net> X-Original-From: "Juan E. Peralta" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=us-ascii; format=flowed Date: Thu, 14 Sep 2006 11:55:05 -0500 MIME-Version: 1.0 Sent to CCL by: "Juan E. Peralta" [juanp**rice.edu] Dear Michael, This C70 structe was optimized with PBE0/cc-pvdz using D5h symmetry. Juan > Sent to CCL by: "Michael E Miller" [mill],[pica.army.mil] > I have created a z-matrix for the C70 fullerene (based on a C60) for processing in gaussian 03 to run a single point energy calculation. The C60 runs perfectly, but I can not get the C70 to run properly. The z-matrix must be in error, because the Gaussian .log file is indicating a Cs symmetry, but it should be D5h. Does anyone have a z-matrix created for the C70? > > Thank you. > > mill]![pica.army.mil > (Gaussian input format) ---- opt C70 pbe0 ccpvdz 0 1 6 0 -0.723350 0.995606 3.959864 6 0 -1.170405 -0.380288 3.959864 6 0 0.000000 -1.230636 3.959864 6 0 1.170405 -0.380288 3.959864 6 0 0.723350 0.995606 3.959864 6 0 -0.723350 0.995606 -3.959864 6 0 0.723350 0.995606 -3.959864 6 0 1.170405 -0.380288 -3.959864 6 0 0.000000 -1.230636 -3.959864 6 0 -1.170405 -0.380288 -3.959864 6 0 -1.415568 1.948362 3.212998 6 0 -2.290436 -0.744208 3.212998 6 0 0.000000 -2.408307 3.212998 6 0 2.290436 -0.744208 3.212998 6 0 1.415568 1.948362 3.212998 6 0 -1.415568 1.948362 -3.212998 6 0 1.415568 1.948362 -3.212998 6 0 2.290436 -0.744208 -3.212998 6 0 0.000000 -2.408307 -3.212998 6 0 -2.290436 -0.744208 -3.212998 6 0 -0.693127 2.926626 2.436297 6 0 -2.997575 0.245174 2.436297 6 0 -1.159476 -2.775100 2.436297 6 0 2.280980 -1.960280 2.436297 6 0 2.569199 1.563581 2.436297 6 0 -2.569199 1.563581 -2.436297 6 0 0.693127 2.926626 -2.436297 6 0 2.997575 0.245174 -2.436297 6 0 1.159476 -2.775100 -2.436297 6 0 -2.280980 -1.960280 -2.436297 6 0 -0.693127 2.926626 -2.436297 6 0 -2.997575 0.245174 -2.436297 6 0 -1.159476 -2.775100 -2.436297 6 0 2.280980 -1.960280 -2.436297 6 0 2.569199 1.563581 -2.436297 6 0 -2.569199 1.563581 2.436297 6 0 0.693127 2.926626 2.436297 6 0 2.997575 0.245174 2.436297 6 0 1.159476 -2.775100 2.436297 6 0 -2.280980 -1.960280 2.436297 6 0 -1.410213 3.156959 1.203085 6 0 -3.438226 -0.365639 1.203085 6 0 -0.714727 -3.382936 1.203085 6 0 2.996500 -1.725131 1.203085 6 0 2.566666 2.316747 1.203085 6 0 -2.566666 2.316747 -1.203085 6 0 1.410213 3.156959 -1.203085 6 0 3.438226 -0.365639 -1.203085 6 0 0.714727 -3.382936 -1.203085 6 0 -2.996500 -1.725131 -1.203085 6 0 -1.410213 3.156959 -1.203085 6 0 -3.438226 -0.365639 -1.203085 6 0 -0.714727 -3.382936 -1.203085 6 0 2.996500 -1.725131 -1.203085 6 0 2.566666 2.316747 -1.203085 6 0 -2.566666 2.316747 1.203085 6 0 1.410213 3.156959 1.203085 6 0 3.438226 -0.365639 1.203085 6 0 0.714727 -3.382936 1.203085 6 0 -2.996500 -1.725131 1.203085 6 0 -0.732076 3.476582 0.000000 6 0 -3.532650 0.378077 0.000000 6 0 -1.451222 -3.242918 0.000000 6 0 2.635746 -2.382311 0.000000 6 0 3.080203 1.770569 0.000000 6 0 -3.080203 1.770569 0.000000 6 0 0.732076 3.476582 0.000000 6 0 3.532650 0.378077 0.000000 6 0 1.451222 -3.242918 0.000000 6 0 -2.635746 -2.382311 0.000000 -- Juan E. Peralta Rice University Department of Chemistry 6100 Main St. Houston TX 77005 (USA) http://www.ruf.rice.edu/~juanp/ 713-348-2679 From owner-chemistry@ccl.net Thu Sep 14 14:39:00 2006 From: "Manali Joshi manali|*|adrik.bchs.uh.edu" To: CCL Subject: CCL: Generate chiral forms Message-Id: <-32530-060914134216-12589-G1enabkfcY1aW/o2GzE/SQ/a\server.ccl.net> X-Original-From: "Manali Joshi" Date: Thu, 14 Sep 2006 13:42:15 -0400 Sent to CCL by: "Manali Joshi" [manali*_*adrik.bchs.uh.edu] Hello, I wanted information about freeware to generate all possible chiral forms of a large set of small molecules in SMILES/MOL/MOL2 format. Any help would be greatly appreciated. Thanks in advance, Manali From owner-chemistry@ccl.net Thu Sep 14 15:15:00 2006 From: "Martijn Zwijnenburg martijn**ri.ac.uk" To: CCL Subject: CCL:G: z-matrix input for C70 > > > Message-Id: <-32531-060914133957-11934-Y8w5X+RUaSkRfL/ISJdQ5g!^!server.ccl.net> X-Original-From: "Martijn Zwijnenburg" Content-Transfer-Encoding: 7bit Content-Type: text/plain; format=flowed; charset="iso-8859-1"; reply-type=original Date: Thu, 14 Sep 2006 17:42:10 +0100 MIME-Version: 1.0 Sent to CCL by: "Martijn Zwijnenburg" [martijn[A]ri.ac.uk] Hi, Gaussian is notoriously picky when it comes to symmetry. Try if after adding symmetry=loose Gaussian correctly recognizes the C70 molecule's point group. Cheers Martijn ----- Original Message ----- > From: "Michael E Miller mill%pica.army.mil" To: "Zwijnenburg, Martin " Sent: Thursday, September 14, 2006 5:33 PM Subject: CCL:G: z-matrix input for C70 > > > > Sent to CCL by: "Michael E Miller" [mill],[pica.army.mil] > I have created a z-matrix for the C70 fullerene (based on a C60) for > processing in gaussian 03 to run a single point energy calculation. The > C60 runs perfectly, but I can not get the C70 to run properly. The > z-matrix must be in error, because the Gaussian .log file is indicating a > Cs symmetry, but it should be D5h. Does anyone have a z-matrix created for > the C70? > > Thank you. > > mill]![pica.army.mil> > > > From owner-chemistry@ccl.net Thu Sep 14 15:50:01 2006 From: "=?iso-8859-1?Q?Reynier_Suardiaz_del_R=EDo?= reynier_-_fq.uh.cu" To: CCL Subject: CCL: implementation of visualization of SSCC pathways Message-Id: <-32532-060914152014-3596-IKduzLrAmbSC3YB+RqJBOw*_*server.ccl.net> X-Original-From: =?iso-8859-1?Q?Reynier_Suardiaz_del_R=EDo?= Content-Transfer-Encoding: 8bit Content-Type: text/plain; format=flowed; charset="iso-8859-1"; reply-type=original Date: Thu, 14 Sep 2006 15:21:37 -0400 MIME-Version: 1.0 Sent to CCL by: =?iso-8859-1?Q?Reynier_Suardiaz_del_R=EDo?= [reynier!^!fq.uh.cu] Hi CCL Does somebody knows about a software that have implemented any kind of visualization of nuclear spin - spin coupling pathways? as described in - O. Malkina and G. Malkin, Angew. Chem. Int. Ed. 2003, 42, 4335-4338 - Martin Kaupp, Michael B黨l, Vladimir G. Malkin (Editors), Calculation of NMR and EPR Parameters: Theory and Applications, Wiley-VCH Verlag GmbH & Co. KGaA. Chapter 19. or any other...? Best regards reynier From owner-chemistry@ccl.net Thu Sep 14 16:42:01 2006 From: "Cristian Bologa cbologa-x-salud.unm.edu" To: CCL Subject: CCL: Generate chiral forms Message-Id: <-32533-060914162842-11385-WeuvjBIBao9I3DhAA3qbAw-,-server.ccl.net> X-Original-From: "Cristian Bologa" Content-Disposition: inline Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=US-ASCII Date: Thu, 14 Sep 2006 13:46:47 -0600 Mime-Version: 1.0 Sent to CCL by: "Cristian Bologa" [cbologa(~)salud.unm.edu] Flipper from Openeye enumerates unspecified stereocenters of SMILES input. It is free for non-commercial use only. Regards, Cristian Bologa, Ph.D. Division of Biocomputing, Univ. of New Mexico, School of Medicine, MSC11 6145, Research Incubator Building, 2703 Frontier NE, Albuquerque, NM 87131 tel: +1-505-272-6509 fax:+1-505-272-0238 >>> "Manali Joshi manali|*|adrik.bchs.uh.edu" 9/14/2006 12:42 pm >>> Sent to CCL by: "Manali Joshi" [manali*_*adrik.bchs.uh.edu] Hello, I wanted information about freeware to generate all possible chiral forms of a large set of small molecules in SMILES/MOL/MOL2 format. Any help would be greatly appreciated. Thanks in advance, Manalihttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt From owner-chemistry@ccl.net Thu Sep 14 17:16:00 2006 From: "Rick Muller rpmuller{=}gmail.com" To: CCL Subject: CCL: Mopac on Linux using g77 Message-Id: <-32534-060914164453-18105-uOWDocxg9r0n7dZFHIIIsw[]server.ccl.net> X-Original-From: "Rick Muller" Date: Thu, 14 Sep 2006 16:44:52 -0400 Sent to CCL by: "Rick Muller" [rpmuller]~[gmail.com] I'm having all kinds of difficulties getting mopac7 to work on linux using g77. I simply cannot get the test cases to work properly. Has anyone gotten this to work? If so, did you have to do anything special to make it work? Thanks in advance for any help you can offer. Rick From owner-chemistry@ccl.net Thu Sep 14 18:01:00 2006 From: "John Daily john.daily[A]colorado.edu" To: CCL Subject: CCL:G: z-matrix input for C70 > > > Message-Id: <-32535-060914141454-23596-yYkV2SNAfK89jSw11g4Tog%x%server.ccl.net> X-Original-From: John Daily Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=US-ASCII; delsp=yes; format=flowed Date: Thu, 14 Sep 2006 11:05:07 -0600 Mime-Version: 1.0 (Apple Message framework v752.2) Sent to CCL by: John Daily [john.daily/a\colorado.edu] Michael, I know there are a number of fullerenes on the CCL site. I downloaded one for c80 in xyz and converted it to Tinker format and it worked OK. http://www.ccl.net/cca/data/fullerenes/index.shtml John On Sep 14, 2006, at 10:28 AM, Michael E Miller mill%pica.army.mil wrote: > Sent to CCL by: "Michael E Miller" [mill],[pica.army.mil] > I have created a z-matrix for the C70 fullerene (based on a C60) > for processing in gaussian 03 to run a single point energy > calculation. The C60 runs perfectly, but I can not get the C70 to > run properly. The z-matrix must be in error, because the > Gaussian .log file is indicating a Cs symmetry, but it should be > D5h. Does anyone have a z-matrix created for the C70? > > Thank you. > > mill]![pica.army.mil > > > > -= This is automatically added to each message by the mailing > script =- > To recover the email address of the author of the message, please > change> Conferences: http://server.ccl.net/chemistry/announcements/ > conferences/ > > Search Messages: http://www.ccl.net/htdig (login: ccl, Password: > search)> > -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+- > +-+-+ > > From owner-chemistry@ccl.net Thu Sep 14 20:31:04 2006 From: "renyanliang yanliangren_2002()yahoo.com.cn" To: CCL Subject: CCL:G: Inv2 failed in DMIVCL Message-Id: <-32536-060912225710-18860-NeQIb8d8KiOmVWamoCgNHw^_^server.ccl.net> X-Original-From: renyanliang Content-Transfer-Encoding: 8bit Content-Type: multipart/alternative; boundary="0-1301190685-1158112619=:22992" Date: Wed, 13 Sep 2006 09:56:59 +0800 (CST) MIME-Version: 1.0 Sent to CCL by: renyanliang [yanliangren_2002|,|yahoo.com.cn] --0-1301190685-1158112619=:22992 Content-Type: text/plain; charset=gb2312 Content-Transfer-Encoding: 8bit Dear Everybody: I meet one problem when I do the Gaussian PCM calculations, the error is following: "Inv2 failed in DMIVCL", Who can give me some advice? Thanks a bunch. Best Regard to you! --------------------------------- Mp3疯狂搜-新歌热歌高速下 --0-1301190685-1158112619=:22992 Content-Type: text/html; charset=gb2312 Content-Transfer-Encoding: 8bit
Dear Everybody:
      I meet one problem when I do the Gaussian PCM calculations, the error is following: "Inv2 failed in DMIVCL", Who can give me some advice? Thanks a bunch.
 
 
Best Regard to you!

Mp3疯狂搜-新歌热歌高速下 --0-1301190685-1158112619=:22992--