From Lysakowski@aol.com Thu May 29 01:45:23 1997 Received: from emout18.mail.aol.com for Lysakowski@aol.com by www.ccl.net (8.8.3/950822.1) id BAA23862; Thu, 29 May 1997 01:41:59 -0400 (EDT) From: Received: (from root@localhost) by emout18.mail.aol.com (8.7.6/8.7.3/AOL-2.0.0) id BAA09213; Thu, 29 May 1997 01:39:54 -0400 (EDT) Date: Thu, 29 May 1997 01:39:54 -0400 (EDT) Message-ID: <970529013953_55830774@emout18.mail.aol.com> To: ldoyle@teamscience.com cc: INTERFACE-L@fs4.in.umist.ac.uk, Science_direct@t-online.de, lims@gov.on.ca, CHMINF-L@iubvm.ucs.indiana.edu, MOL-DIVERSITY@listserv.arizona.edu, ISISFORUM-L@mdli.com, chemistry@www.ccl.net, Analysis-L@fs4.in.umist.ac.uk, hyperchem@hyper.com, methods@net.bio.net, methods@daresbury.ac.uk, piug-l@derwent.tecc.co.uk, chemind-l@derwent.tecc.co.uk Subject: BRISTOL-MYERS SQUIBB JOINS ELECTRONIC NOTEBOOKS CONSORTIUM TO DEVELOP SYSTEMS This is hot news to anyone concerned with capturing, managing, or protecting laboratory data or intellectual property in major corporations. If you are not responsible for these areas, could you please forward this to whomever in your organization is responsible for them? Thank you. We apologize for any possible duplication in mailing lists. ======================================================== For Immediate Release Contact: Leslie Doyle The Collaborative Electronic Notebooks Systems (CENS) Consortium 800 West Cummings Park, Suite 5400, Woburn 01801 Massachusetts USA Phone: 617-935-9600 Fax: 617-935-3113; Internet: info@censa.org. BRISTOL-MYERS SQUIBB JOINS ELECTRONIC NOTEBOOKS CONSORTIUM TO DEVELOP SYSTEMS BOSTON, MA-- Bristol-Myers Squibb Company, one of the world's largest pharmaceutical and consumer products companies, recently joined the Collaborative Electronic Notebook Systems (CENS) Consortium. The Consortium's purpose is to drive the creation of reasonably-priced, forward-looking systems to support R&D team project data management, collaboration and electronic laboratory notebook keeping to meet patent and regulatory requirements. The Consortium is made up of eleven Fortune 500 companies, including the Dow Chemical Company, HB Fuller, Rohm and Haas and Searle/Monsanto. "Collaborative Electronic Notebooks will prove to be one of the most exciting innovations for science and engineering since paper notebooks began to be used by scientists centuries ago," says Dr. Lysakowski, Executive Director for the Consortium and Collaborative Electronic Notebook Systems Association (CENSA). "However, there are issues, caveats and solutions to be aware of before proceeding through this busy intersection of science, law, business and data management." Karl Zoeckler, Senior Information Scientist for Bristol Myers Squibb explains, "Our strategy is to employ the CENS Consortium as a knowledge base to develop open solutions and standards that will fit into our existing computing environment and allow us to grow with the system. We also believe that the consortium will drive the acceptance of electronic records by regulatory agencies and the Patent & Trademark Office. Although an electronic notebook system could be integrated from existing software at this time, we perceive the costs to be extremely high, and the functionality of such a system would likely fall short of our expectations." The Consortium is now recruiting additional members and vendors. Consortium members are defining and catalyzing the development of commercially-supported electronic notebooks that capture, store and manage electronic records within existing systems for groupware, document management, the World Wide Web, and other systems used in scientific laboratories. These systems are being designed to be advanced, strategic systems that provide operational excellence for companies investing in and using them. The Consortium is a product research and development consortium, delivering extensive state-of-the-art knowledge, system specifications, hardware and software products and training. Commercial vendors are being asked to develop the systems and components specified by the teams of technical experts in CENSA. The work is being based on forward-looking, open standards technologies such as CORBA, Java, C++, XML, http, and others. Organizations interested in becoming Consortium Members, or seeking more information, should contact Membership Department, The Collaborative Electronic Notebooks Systems (CENS) Consortium, 800 West Cummings Park, Suite 5400, Woburn 01801 Massachusetts USA Phone: 617-935-9600 Fax: 617-935-3113; Internet: info@censa.org. Bristol-Myers Squibb, headquartered in New York City, is a diversified health and personal care company, providing pharmaceuticals, nutritionals, medical devices and consumer products. The Collaborative Electronic Notebook Systems Consortium is an international group of end users and vendors, working together to produce state-of-the-art hardware and software solutions to electronic recordkeeping, collaboration and information management in scientific and technical fields. The CENS Consortium is headquartered in Woburn, Massachusetts. The CENS Consortium, 800 West Cummings Park, Suite 5400, Woburn, Massachusetts, USA 01801, phone 617 935-9600; fax 617 935-3113; e-mail: info@censa.org. From tcg@chem.unipune.ernet.in Thu May 29 05:45:26 1997 Received: from naveen.ncst.ernet.in for tcg@chem.unipune.ernet.in by www.ccl.net (8.8.3/950822.1) id FAA24990; Thu, 29 May 1997 05:35:16 -0400 (EDT) Received: from unipune.ernet.in (unipune.ernet.in [196.1.114.1]) by naveen.ncst.ernet.in (8.6.12/8.6.6) with ESMTP id PAA21249 for ; Thu, 29 May 1997 15:11:37 +0530 Received: from chem.unipune.ernet.in by unipune.ernet.in (8.8.5/UNIPUNE-MAILHUB(02.04.97)) id PAA08246; Thu, 29 May 1997 15:02:51 -0500 (GMT) Received: from localhost by chem.unipune.ernet.in (8.7.5/SMI-SVR4) id PAA31272; Thu, 29 May 1997 15:20:17 -0500 Date: Thu, 29 May 1997 15:20:16 -0500 (GMT+5) From: "Students of Dr. S.R. Gadre" To: CHEMISTRY@www.ccl.net Subject: subscribe Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear sir; How do I subscribe CCL? Dr. R.N. Shirsat From dew01@xray5.chem.louisville.edu Thu May 29 10:45:28 1997 Received: from xray5.chem.louisville.edu for dew01@xray5.chem.louisville.edu by www.ccl.net (8.8.3/950822.1) id KAA25886; Thu, 29 May 1997 10:00:02 -0400 (EDT) Received: (from dew01@localhost) by xray5.chem.louisville.edu (950413.SGI.8.6.12/950213.SGI.AUTOCF) id KAA26049 for chemistry@www.ccl.net; Thu, 29 May 1997 10:03:37 -0400 From: "Donald E. Williams" Message-Id: <9705291003.ZM26047@xray5.chem.louisville.edu> Date: Thu, 29 May 1997 10:03:37 -0400 X-Mailer: Z-Mail (3.2.3 08feb96 MediaMail) To: chemistry@www.ccl.net Subject: New intermolecular force field development software Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Program nbp (for nonbonded potentials) is a software tool which derives an optimized intermolecular force field from molecular crystal and/or molecular cluster data. Customized force fields can be developed and optimized from any training set of data. Nonbonded potential functions can be of either the (exp-6-1) or (n-6-1) type, including the possibility of non-atomic sites. A given element may be subdivided into several potential types. Input to the program is a set of any number of structures encoded in the mpa/mpg (molecular packing analysis/molecular packing graphics) format. The force field can also be scaled to one or more energies such as heats of sublimation or heats of association. For further information contact: Dr. Donald E. Williams Department of Chemistry University of Louisville Louisville, KY 40292 USA email: dew01@xray5.chem.louisville.edu -- Dr. Donald E. Williams email:dew01@xray5.chem.louisville.edu Department of Chemistry University of Louisville phone:502-852-5975 Louisville, KY 40292 fax: 502-852-8149 From andy@neptune.chem.uga.edu Thu May 29 11:45:35 1997 Received: from neptune.chem.uga.edu for andy@neptune.chem.uga.edu by www.ccl.net (8.8.3/950822.1) id KAA26226; Thu, 29 May 1997 10:45:55 -0400 (EDT) Received: (from andy@localhost) by neptune.chem.uga.edu (8.7.4/8.7.3) id KAA26232 for CHEMISTRY@www.ccl.net; Thu, 29 May 1997 10:45:56 -0400 Date: Thu, 29 May 1997 10:45:32 -0400 (EDT) From: Andy Dustman Sender: andy@neptune.chem.uga.edu To: CHEMISTRY@www.ccl.net Subject: G: The GAUSSIAN mailling list (unofficial) Message-ID: -----BEGIN PGP SIGNED MESSAGE----- Because of the perceived need for a list to handle questions about GAUSSIAN off of CCL, I have set up a new mailing list, entitled simply G. To subscribe to G, send: To: g-request@CCMSD.chem.uga.edu Subject: subscribe For the digest version, send: To: g-d-request@CCMSD.chem.uga.edu Subject: subscribe To post messages to the list, send them: To: g@CCMSD.chem.uga.edu Please note: I am more likely to ask questions than I am to answer them. Andy Dustman / Computational Center for Molecular Structure and Design / UGA To get my PGP public key, send me mail with subject "send file key". For the ultimate anti-spam procmail recipe, send me mail with subject "spam" "Encryption is too important to leave to the government." -- Bruce Schneier http://www.ilinks.net/~dustman mailto:andy@CCMSD.chem.uga.edu <}+++< -----BEGIN PGP SIGNATURE----- Version: 2.6.3ia Charset: noconv iQEPAwUBM42WnxOPBZTHLz8dAQFg9QfNFy++SIpvwWMV8uSRKv0w7Nif4EdA6/Mu fhD8GdrDH+PGQh0RXGB6FolwyPly+22j+X0xJdfu9ps7qzs7aEa0AXz2hWmoRSb+ ks6PfU+OY87hhlv5Lk9JCoY8Dj6QA03cPDwjnd0+q5bUhf9PllV/wyB5OFNNTxui XfWUJzDMul2xMONMw02FrMw398Z2iRrRsSmRvXzHB8eN7NlvcS5GEmSm9h8pT9wT GGpVAejGkfyMonm5pRh/N3dG44hfJ9FCwXnaHcy6vJHWn19P0Jhoc4w52ZwcE9T7 EQREBW/T0/OVoxmJkrt4cL2rVhLhkdA+GEiZBhor7m0YJQ== =FKT3 -----END PGP SIGNATURE----- From hinsen@lmspc1.ibs.fr Thu May 29 15:45:32 1997 Received: from ibs.ibs.fr for hinsen@lmspc1.ibs.fr by www.ccl.net (8.8.3/950822.1) id PAA00008; Thu, 29 May 1997 15:10:36 -0400 (EDT) Received: from lmspc1.ibs.fr (hinsen@lmspc1.ibs.fr [192.134.36.141]) by ibs.ibs.fr (8.6.12/8.6.12) with ESMTP id VAA03949 for ; Thu, 29 May 1997 21:11:46 +0200 Received: (from hinsen@localhost) by lmspc1.ibs.fr (8.8.5/8.8.5) id VAA01780; Thu, 29 May 1997 21:10:50 +0200 Date: Thu, 29 May 1997 21:10:50 +0200 Message-Id: <199705291910.VAA01780@lmspc1.ibs.fr> From: Konrad Hinsen To: chemistry@www.ccl.net Subject: Update: The Molecular Modeling Toolkit, version 1.0b2 Update: The Molecular Modeling Toolkit, version 1.0b2 ===================================================== The Molecular Modelling Toolkit (MMTK) is a program library for molecular modelling applications. Its aim is to provide researchers, especially those working on the development of new modelling methods, with a code basis that can be easily extended and modified to deal with standard and non-standard problems in molecular modelling. MMTK is free software. The second public release, 1.0b2, adds some new features and improvements, mostly related to trajectories. With the new version, MMTK has moved. It is now at http://starship.skyport.net/crew/hinsen/mmtk.html A mailing list has been created for those who wish to discuss MMTK-related questions and be informed about new versions. To join the mailing list, send a message with the word "subscribe" (without the quotes) as the *subject* to mmtk-list-request@starship.skyport.net -- ------------------------------------------------------------------------------- Konrad Hinsen | E-Mail: hinsen@ibs.ibs.fr Laboratoire de Dynamique Moleculaire | Tel.: +33-4.76.88.99.28 Institut de Biologie Structurale | Fax: +33-4.76.88.54.94 41, av. des Martyrs | Deutsch/Esperanto/English/ 38027 Grenoble Cedex 1, France | Nederlands/Francais ------------------------------------------------------------------------------- From cccc@qc.chem.ualberta.ca Thu May 29 16:53:33 1997 Received: from quartz.ucs.ualberta.ca for cccc@qc.chem.ualberta.ca by www.ccl.net (8.8.3/950822.1) id QAA01479; Thu, 29 May 1997 16:43:37 -0400 (EDT) Received: from qc.chem.ualberta.ca (qc.chem.ualberta.ca [129.128.2.12]) by quartz.ucs.ualberta.ca (8.8.5/8.8.5) with ESMTP id OAA12340 for ; Thu, 29 May 1997 14:43:37 -0600 Received: (from cccc@localhost) by qc.chem.ualberta.ca (8.6.12/8.6.10) id OAA15444; Thu, 29 May 1997 14:39:53 -0600 Date: Thu, 29 May 1997 14:39:53 -0600 From: 3rd Canadian Computational Chemistry Conference Message-Id: <199705292039.OAA15444@qc.chem.ualberta.ca> To: CHEMISTRY@www.ccl.net Subject: 3rd Canadian Computational Chemistry Conference (3rd Announcement) Cc: mariusz@qc.chem.ualberta.ca X-Sun-Charset: US-ASCII 3rd Canadian Computational Chemistry Conference 1997 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Third Announcement Updated information about the 3rd Canadian Computational Chemistry Conference (July 19 - 23 in Edmonton, Alberta) is available from the web site of the conference: http://www.chem.ualberta.ca/~cccc Invited Lecturers ================= Christopher Bayly, Merck Frosst, Canada Axel D. Becke, Queen's University, Canada Russell J. Boyd, Dalhousie University, Canada David A. Case, Scripps Research Institute, U.S.A. Anne M. Chaka, The Lubrizol Corporation, U.S.A. Delano P. Chong, University of British Columbia, Canada Thomas R. Cundari, The University of Memphis, U.S.A. Ernest R. Davidson, Indiana University, U.S.A. Michel Dupuis, Pacific Northwest National Laboratory, U.S.A. David F. Feller, Pacific Northwest National Laboratory, U.S.A. Martin Head-Gordon, University of California (Berkeley), U.S.A. Kimihiko Hirao, University of Tokyo, Japan Ray Kapral, University of Toronto, Canada Jacek Karwowski, N. Copernicus University, Poland Peter Margl, University of Calgary, Canada Gren N. Patey, University of British Columbia, Canada Andrzej J. Sadlej, University of Lund, Sweden Dennis Salahub, Universite de Montreal, Canada H.F. Schaefer III, University of Georgia, U.S.A. Peter Taylor, San Diego Supercomputer Center, U.S.A. Thanh N. Truong, University of Utah, U.S.A. John S. Tse, Steacie Institute for Molecular Science, Canada Oscar N. Ventura, MTC-Lab, Uruguay Donald F. Weaver, Queen's University, Canada Michael Anthony Whitehead, McGill University, Canada Michael C. Zerner, University of Florida, U.S.A. Deadlines ========= 1. Conference Registration (regular conference fee) June 30, 1997 2. Submission of Abstracts June 30, 1997 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! ! ! The final title and abstract must be received by the organizers in Edmonton ! ! before June 30 in order to be included in the Conference Program. ! ! ! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Conference Fees =============== Regular Participants $220 Graduate Students $170 Conference fee covers the costs of the Opening Social, seven refreshment breaks, munchies and beverage tickets during Poster Sessions, as well as the costs of running the Conference (rental of the Timms Centre, printing of Conference materials, etc). Please note that the Conference fee includes 7% GST. All costs are in Canadian dollars. Please make your cheques or money orders payable to: 3rd CCCC and mail them to 3rd Canadian Computational Chemistry Conference c/o Dr. M. Klobukowski Department of Chemistry University of Alberta Edmonton, AB, Canada T6G 2G2 Accommodations ============== All hotel reservations must be done by participants. There are several hotels with easy access to the Conference site: (A) Lister Hall Cost is $26.88 per day for single room, $35.84 for twin room (all taxes included). Contact: The University of Alberta Guest Services 44 Lister Hall Edmonton, AB T6G 2H6 Phone: 403-492-4281 Fax: 403-492-7032 (B) Campus Tower Suite Hotel Cost is $65 per day (plus tax). The number of suites is limited. Contact: Campus Tower Suite Hotel 11145 - 87 Avenue Edmonton, AB T6G 0Y1 Phone: 403-439-6060 Fax: 403-433-4410 Registration ============ You may register by WWW at the web site http://www.chem.ualberta.ca/~cccc. Alternatively, you may send us (or fax) the text version of the Registration Form, available from the Web site of the Conference (http://www.chem.ualberta.ca/~cccc). Correspondence regarding the Conference should be sent to: 3rd Canadian Computational Chemistry Conference c/o Dr. M. Klobukowski Department of Chemistry University of Alberta Edmonton, AB, Canada T6G 2G2 FAX: 403-492-8231 You may also reach us at cccc@qc.chem.ualberta.ca or EDGECOMK@QUCDN.QUEENSU.CA We are looking forward to seeing you at the 3rd CCCC. For the Organizing Committee of the 3rd CCCC, Mariusz Klobukowski and Ken Edgecombe ----- End of the message ----- ----- End Included Message ----- From ccl@www.ccl.net Thu May 29 17:45:35 1997 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.3/950822.1) id RAA02357; Thu, 29 May 1997 17:44:58 -0400 (EDT) Received: from mtigwc04.worldnet.att.net for JeffAyres@worldnet.att.net by bedrock.ccl.net (8.8.3/950822.1) id RAA05132; Thu, 29 May 1997 17:44:58 -0400 (EDT) Received: from LOCALNAME ([207.147.168.17]) by mtigwc04.worldnet.att.net (post.office MTA v2.0 0613 ) with SMTP id AAA9918 for ; Thu, 29 May 1997 21:44:24 +0000 Message-ID: <338DF08C.604@worldnet.att.net> Date: Thu, 29 May 1997 14:09:32 -0700 From: "Jeffrey J. Ayres" Organization: independent X-Mailer: Mozilla 3.01Gold (Win16; I) MIME-Version: 1.0 To: chemistry@ccl.net Subject: re:ccl two unrelated questions Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit > Hr. Dr. S. Shapiro wrote: > > > > Dear Colleagues; > > > > I have two quite unrelated questions for which perhaps some CCLers > > might be able to provide useful replies: > > > > Question 1: In order to obtain Mulliken partial atomic charges for some > > work in which we are engaged, I prepared a Z-matrix for the molecule > > p-tolylacetylene ("tolac.mop"), as follows: > > > > am1 nointer > > p-tolylacetylene > > > > C 0.000000 0 0.000000 0 0.000000 0 0 0 0 > > C 1.401729 0 0.000000 0 0.000000 0 1 0 0 > > C 1.399999 0 120.081459 0 0.000000 0 2 1 0 > > C 1.399809 0 120.056900 0 0.000000 0 3 2 1 > > C 1.399806 0 119.942001 0 0.000000 0 4 3 2 > > C 1.400006 0 120.056679 0 0.000000 0 5 4 3 > > C 1.312333 0 120.109207 0 180.000000 0 1 2 3 > > C 1.200200 0 179.891647 0 180.000000 0 7 1 2 > > H 1.103619 0 119.699532 0 180.000000 0 2 3 1 > > H 1.103127 0 119.972672 0 180.000000 0 3 2 1 > > H 1.103111 0 120.028992 0 180.000000 0 4 3 2 > > H 1.103127 0 119.970596 0 180.000000 0 5 4 3 > > H 1.103619 0 119.699341 0 180.000000 0 6 5 4 > > H 1.059943 0 180.000000 0 180.000000 0 8 7 1 > > > > When I tried running it in MOPAC 6.0, I got the following output: > > > > CALCULATION ABANDONED AT THIS POINT > > > > THREE ATOMS BEING USED TO DEFINE THE > > COORDINATES OF A FOURTH ATOM, WHOSE BOND-ANGLE IS > > NOT ZERO OR 180 DEGREEES, ARE IN AN ALMOST STRAIGHT > > LINE. THERE IS A HIGH PROBABILITY THAT THE > > COORDINATES OF THE ATOM WILL BE INCORRECT. > > > > THE FAULTY ATOM IS ATOM NUMBER 14 > > > > : > > : > > > > [some stuff omitted] > > > > : > > : > > > > CARTESIAN COORDINATES UP TO FAULTY ATOM > > > > I X Y Z > > 1 .00000 .00000 .00000 > > 2 1.40173 .00000 .00000 > > 3 2.10345 1.21144 .00000 > > 4 1.40648 2.42540 .00000 > > 5 .00667 2.42736 .00000 > > 6 -.69623 1.21660 .00000 > > 7 -.65833 -1.13526 .00000 > > 8 -1.26237 -2.17238 .00000 > > 9 1.95719 -.95365 .00000 > > 10 3.20658 1.20934 .00000 > > 11 1.95985 3.37966 .00000 > > 12 -.54306 3.38375 .00000 > > 13 -1.79982 1.22503 .00000 > > 14 .00000 .00000 .00000 > > > > ATOMS 8, 7, AND 1 ARE WITHIN .0025 ANGSTROMS OF A STRAIGHT LINE > > > > Adding the keyword "geo-ok" didn't help. Does anyone know of a > > workaround to this so that I can obtain Mulliken partial atomic charges for > > the atoms of p-tolylacetylee using MOPAC? Dr. Shapiro, Both acetylbenzene (acebenz.mop) and tolylacetylyne (tolylace.mop) were successful using MOPAC 6. Each file was separately entered into the interface function of molgen, configured for mopac, and input files written. The arc files displayed successful completion of the calculation (acebenz.arc, tolylace.arc). The dummy atoms were placed automatically using molgen/mopac6. AM1 NOINTER T=100000 LINEARITY CHECK, W/O TOLYL GROUP 99 0.00000 0 0.00000 0 0.00000 0 0 0 0 6 3.43972 1 0.00000 0 0.00000 0 1 0 0 6 1.21234 1 64.66995 1 0.00000 0 2 1 0 99 1.00000 1 90.00001 1 180.00000 1 3 2 1 99 1.00000 1 90.00000 1 180.00000 1 3 2 1 99 1.00000 1 90.00000 1 180.00000 1 5 3 2 6 1.31568 1 90.00011 1 359.99994 1 3 5 6 6 1.39791 1 149.19049 1 119.94086 1 7 6 5 6 1.39663 1 120.14005 1 72.87572 1 8 7 6 6 1.39612 1 120.06921 1 0.00000 1 9 8 7 6 1.39612 1 119.88985 1 0.00000 1 10 9 8 6 1.39663 1 120.06889 1 0.00000 1 11 10 9 1 1.10365 1 119.36862 1 180.00000 1 12 11 10 1 1.10315 1 119.93962 1 180.00000 1 11 10 9 1 1.10312 1 120.05508 1 180.00000 1 10 9 8 1 1.10315 1 119.99132 1 180.00000 1 9 8 7 1 1.10365 1 120.49116 1 252.87573 1 8 7 6 1 1.08988 1 180.00000 1 329.12024 1 2 3 4 0 99 AM1 NOINTER T=100000 LINEARITY CHECK 99 0.00000 0 0.00000 0 0.00000 0 0 0 0 6 3.48042 1 0.00000 0 0.00000 0 1 0 0 6 1.21234 1 65.15163 1 0.00000 0 2 1 0 99 1.00000 1 90.00000 1 180.00000 1 3 2 1 99 1.00000 1 90.00000 1 180.00000 1 3 2 1 99 1.00000 1 90.00000 1 180.00000 1 5 3 2 6 1.31563 1 89.99992 1 0.00000 1 3 5 6 6 1.39705 1 149.14925 1 120.29477 1 7 6 5 6 1.39659 1 120.22314 1 72.56248 1 8 7 6 6 1.39913 1 120.88677 1 359.99326 1 9 8 7 6 1.39902 1 118.43241 1 0.01592 1 10 9 8 6 1.39633 1 120.99382 1 359.98410 1 11 10 9 6 1.50826 1 121.44947 1 179.98825 1 10 9 8 1 1.11359 1 112.38258 1 359.52576 1 13 10 9 1 1.11378 1 110.22261 1 239.41864 1 13 10 9 1 1.11377 1 110.19374 1 119.64949 1 13 10 9 1 1.10366 1 119.40629 1 180.00584 1 12 11 10 1 1.10282 1 119.58285 1 179.98978 1 11 10 9 1 1.10264 1 119.11382 1 179.99895 1 9 8 7 1 1.10369 1 120.40184 1 252.56161 1 8 7 6 1 1.08988 1 180.00000 1 328.78256 1 2 3 4 0 99 SUMMARY OF AM1 CALCULATION VERSION 6.00 C8 H6 Today AM1 NOINTER T=100000 LINEARITY CHECK, W/O TOLYL GROUP HERBERTS TEST WAS SATISFIED IN BFGS SCF FIELD WAS ACHIEVED HEAT OF FORMATION = 76.494364 KCAL ELECTRONIC ENERGY = -4591.203173 EV CORE-CORE REPULSION = 3486.776813 EV GRADIENT NORM = 3.408224 DIPOLE = .25742 DEBYE NO. OF FILLED LEVELS = 19 IONIZATION POTENTIAL = 9.289317 EV MOLECULAR WEIGHT = 102.135 SCF CALCULATIONS = 27 COMPUTATION TIME = 1 MINUTES AND 30.000 SECONDS FINAL GEOMETRY OBTAINED CHARGE AM1 NOINTER T=100000 LINEARITY CHECK, W/O TOLYL GROUP XX .0000000 0 .000000 0 .000000 0 0 0 0 C 3.4420049 1 .000000 0 .000000 0 1 0 0 -.1964 C 1.1970294 1 56.641236 1 .000000 0 2 1 0 -.1280 XX .9949193 1 89.708910 1 -178.211018 1 3 2 1 XX 1.0314086 1 90.561397 1 -179.649559 1 3 2 1 XX 1.0312117 1 91.796755 1 -178.745409 1 5 3 2 C 1.4082800 1 89.641007 1 1.183807 1 3 5 6 .0244 C 1.4046426 1 150.539338 1 118.976516 1 7 6 5 -.1065 C 1.3929953 1 120.068775 1 75.174986 1 8 7 6 -.1338 C 1.3962067 1 120.142186 1 -.010894 1 9 8 7 -.1217 C 1.3939876 1 119.995132 1 -.061412 1 10 9 8 -.1337 C 1.3932708 1 120.308968 1 -.013960 1 11 10 9 -.1064 H 1.0996732 1 120.271218 1 -179.971165 1 12 11 10 .1389 H 1.0995514 1 119.955001 1 179.985241 1 11 10 9 .1336 H 1.0991887 1 120.075223 1 179.756408 1 10 9 8 .1325 H 1.0996151 1 119.852421 1 179.928846 1 9 8 7 .1340 H 1.1002619 1 120.153389 1 -104.967368 1 8 7 6 .1387 H 1.0602610 1 179.663366 1 -32.668745 1 2 3 4 .2244 SUMMARY OF AM1 CALCULATION VERSION 6.00 C9 H8 Today AM1 NOINTER T=100000 LINEARITY CHECK HERBERTS TEST WAS SATISFIED IN BFGS SCF FIELD WAS ACHIEVED HEAT OF FORMATION = 68.807359 KCAL ELECTRONIC ENERGY = -5708.507321 EV CORE-CORE REPULSION = 4448.209853 EV GRADIENT NORM = 8.420059 DIPOLE = .59447 DEBYE NO. OF FILLED LEVELS = 22 IONIZATION POTENTIAL = 9.060931 EV MOLECULAR WEIGHT = 116.162 SCF CALCULATIONS = 19 COMPUTATION TIME = 1 MINUTES AND 15.000 SECONDS FINAL GEOMETRY OBTAINED CHARGE AM1 NOINTER T=100000 LINEARITY CHECK XX .0000000 0 .000000 0 .000000 0 0 0 0 C 3.5326280 1 .000000 0 .000000 0 1 0 0 -.1990 C 1.1976710 1 64.343847 1 .000000 0 2 1 0 -.1256 XX .9950910 1 89.718735 1 -179.799558 1 3 2 1 XX 1.0631774 1 90.499463 1 -179.548425 1 3 2 1 XX 1.0671355 1 93.240342 1 178.738851 1 5 3 2 C 1.4083877 1 89.614201 1 -1.067792 1 3 5 6 .0185 C 1.4028014 1 148.269348 1 120.465800 1 7 6 5 -.1030 C 1.3912395 1 120.347943 1 71.689079 1 8 7 6 -.1344 C 1.3993752 1 120.943731 1 -.065872 1 9 8 7 -.0594 C 1.4006745 1 118.564109 1 -.007479 1 10 9 8 -.1366 C 1.3922484 1 121.050539 1 .148925 1 11 10 9 -.1023 C 1.4796965 1 121.182156 1 179.957555 1 10 9 8 -.1804 H 1.1171995 1 111.396064 1 -.329014 1 13 10 9 .0825 H 1.1187774 1 110.236680 1 -120.707040 1 13 10 9 .0868 H 1.1188312 1 110.222303 1 120.041819 1 13 10 9 .0868 H 1.0998633 1 120.262222 1 179.778452 1 12 11 10 .1387 H 1.1004308 1 119.254943 1 -179.985301 1 11 10 9 .1326 H 1.1011481 1 119.402368 1 179.852623 1 9 8 7 .1328 H 1.1004635 1 119.741479 1 -108.339046 1 8 7 6 .1381 H 1.0595952 1 179.883562 1 -31.417881 1 2 3 4 .2240