From chemistry-request@www.ccl.net Fri Feb 26 03:35:45 1999 Received: from mail2.one.net (0@mail2.one.net [206.112.192.100]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id DAA15242 Fri, 26 Feb 1999 03:35:44 -0500 (EST) Received: from shell.one.net ([206.112.192.106] EHLO shell.one.net ident: IDENT-NOT-QUERIED [port 5197]) by mail2.one.net with ESMTP id <12472-29483>; Fri, 26 Feb 1999 03:35:41 -0500 Received: from localhost (iguana@localhost) by shell.one.net (8.8.7/AD2000) with ESMTP id DAA09674 for ; Fri, 26 Feb 1999 03:35:24 -0500 X-Authentication-Warning: shell.one.net: iguana owned process doing -bs Date: Fri, 26 Feb 1999 03:35:24 -0500 (EST) From: Ray Crawford cc: chemistry@www.ccl.net Subject: Re: CCL:Biological relevance of aluminium In-Reply-To: Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII To: unlisted-recipients:; (no To-header on input) If you are looking for the Alzheimer's stuff, a good place to start looking is under Alan Butterfield at the University of Kentucky. He is one of the leading researchers in this field. Ray Crawford. On Thu, 25 Feb 1999, Ulrike Salzner wrote: > There was a paper about the involvement of Al3+ in Alzheimer's desease > some time ago in Accounts of Chemical Research. I could not find the > reference quickly, but I am sure it is no more than 5 years old. Take a look. > Uli Salzner > > =================================================================== > > Dr. Ulrike Salzner > > Department of Chemistry Tel.: (312) 290-2122 > Bilkent University Fax.: (312) 266-5097 > 06533 Bilkent, Ankara e-mail: salzner@fen.bilkent.edu.tr > Turkey > > ==================================================================== > > On Wed, 24 Feb 1999, chaudash@aston.ac.uk wrote: > > > Hello ccl'ers, > > A while back I wrote asking if anyone knew of any biological > > role for aluminium. To my knowledge there is no known relevance of > > this metal in biological sytems. However I did receive a reply, > > where someone mentioned that aluminium plays a part in alcohol > > dehydrogenase. I have looked extensively to find out more to no > > avail. I would be most grateful for any input. > > Many thanks for your time > > > > -------This is added Automatically by the Software-------- > > -- Original Sender Envelope Address: chemistry-request@www.ccl.net > > -- Original Sender From: Address: mailhub@aston.ac.uk > > CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordinator > > MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 > > Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search > > Web: http://www.ccl.net/chemistry.html > > > > > > -------This is added Automatically by the Software-------- > -- Original Sender Envelope Address: chemistry-request@www.ccl.net > -- Original Sender From: Address: salzner@gunser.fen.bilkent.edu.tr > CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordinator > MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 > Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search > Web: http://www.ccl.net/chemistry.html > From chemistry-request@www.ccl.net Fri Feb 26 05:35:33 1999 Received: from cleo.univ-reims.fr (cleo.univ-reims.fr [193.50.208.4]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id FAA15569 Fri, 26 Feb 1999 05:35:17 -0500 (EST) From: cyrille.bertrand@univ-reims.fr Received: from centre01.univ-reims.fr (centre01.univ-reims.fr [193.50.208.1]) by cleo.univ-reims.fr with SMTP (8.7.1/8.7.1) id LAA03175 for ; Fri, 26 Feb 1999 11:30:05 +0100 (MET) Received: from localhost by centre01.univ-reims.fr with SMTP (1.38.193.4/16.2) id AA06879; Fri, 26 Feb 1999 10:01:47 GMT Date: Fri, 26 Feb 1999 10:01:47 +0000 (WET) Reply-To: cyrille.bertrand@univ-reims.fr To: CHEMISTRY@www.ccl.net Subject: Spin Orbit Coupling Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCLers, I'm looking for the Spin-orbit coupling value between the singlet and triplet of the 1,4-diradical coming from the addition of 3(acrolein) to 1(C2H4). Any references will be appreciated. From chemistry-request@www.ccl.net Fri Feb 26 12:49:28 1999 Received: from mailhost.lanl.gov (mailhost.lanl.gov [128.165.3.12]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id MAA19077 Fri, 26 Feb 1999 12:49:27 -0500 (EST) Received: from [128.165.22.209] (machgs.lanl.gov [128.165.22.209]) by mailhost.lanl.gov (8.9.3/8.9.3/(cic-5, 2/8/99)) with SMTP id KAA11810 for ; Fri, 26 Feb 1999 10:49:27 -0700 X-Sender: schrecke@t12mail.lanl.gov Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Fri, 26 Feb 1999 10:53:00 -0600 To: CHEMISTRY@www.ccl.net (CCL) From: schrecke@t12.lanl.gov (Georg Schreckenbach) Subject: summary: MO & state symmetry in G94/98 Dear CCL, this is my summary regarding my question posted last week. I tried to make GAUSSIAN determine the symmetry of the MOs in a DFT calculation. The result, in short: it is not possible, at least not for my molecule ([UO2Cl4]2-, D4h, with an ECP basis set on U.) I got a number of interesting suggestions, and I tried them all but nothing helped. This seems to be an artefact of GAUSSIAN, and other programs don't have the problem (e.g. ADF or Jaguar, cf. also answer #5 below.) Here is what I did try (without success, as I said already) - "Symm=Loose" - "Conver=11", together with IntRep - various finer integration grids - fine integration grids combined with "SCF=(Conver=11, Intrep) - "QC" combined with all of the above Thanx to all who replied, and best regards, Georg ----------------------------------- The detailed answers: #1: Original question: Dear all, while running a DFT single point on a symmetric (D4h) molecule using Gaussian98, I get the message that the program is unable to determine the symmetry of some orbitals, and consequently of the electronic state. This is problematic since I try to calculate excited states, and if the MO symmetries are unknown, then so are the excited state symmetries. Is there a reason for this behavior? Is there a way to make the program find the appropriate symmetry labels for the orbitals? -- I tried already SCF=(IntRep,Tight) but it had no effect. Thank you very much! -- I'll summarize if there is any interest. Best regards, Georg ----------------------------------- #2 From: theis@kalium.kiku.dk Date: Mon, 22 Feb 1999 09:09:42 +0100 Dear Dr. Schreckenbach, I would be very intersted in a summary. I once asked Doug Fox almost the same question, but I never got a reply that enabled me to work my way around the problem. I have a feeling that only thing one can to do is to determine the symmetry of the state manually. All the best, Theis Soelling, ** ** ** ** Mr. Theis Ivan Solling ** ** ** ** ** Department of Chemistry ****** ****** University of Copenhagen ** ** ** DK-2100 Copenhagen ** ** ** Ph. 45-3532-0187/Fax. 45-3532-0212 ----------------------------------- #3 Date: Fri, 19 Feb 1999 17:07:57 -0600 From: John McKelvey Is there a symmetry threshold value available? i.e. Symmetry is determined by comparing ao coefficients. The "same" or "not the same" is measured by how large the difference between the coefficients is... Just looked in the manual... try SYMMETRY=LOOSE .... You might say this is a workaround, but the differences judged ma be of the order of 10**-5 or smaller.. is this important? John McKelvey NCSA ----------------------------------- #4 From: hofmann@thkin.pci.uni-leipzig.de Date: Mon, 22 Feb 1999 16:20:35 +0000 (CUT) Hello Georg, we've had a similar problem. It was solved by doing a very tight SCF-Calculation. We used scf=(conver=11,intrep) and the unresolved orbitals become nice. Good luck Alex ------------------------------------------------------------------------- | | | | Alexander Hofmann | Phone (office) +49-341-97-36337 | | Wilhelm-Ostwald-Institut fuer | Fax (office) +49-341-97-30099 | | Physikalische und Theoretische | | | Chemie | | | Augustusplatz 10-11 | hofmann@thkin.pci.uni-leipzig.de | | | | | D-04109 Leipzig | http://www.uni-leipzig.de/~quant | | | /hofmann/alex.html | ------------------------------------------------------------------------- ----------------------------------- #5 From: George Vacek Date: Wed, 24 Feb 1999 13:39:05 -0800 (PST) Georg, %% using Gaussian98, I get the message that the program is unable to %% determine the symmetry of some orbitals, and consequently of the %% electronic state. I'm not sure why Gaussian has this problem. It has been around since the early days of Gaussian (certainly 92, most probably earlier). Maybe it is an artifact of the fact that the early versions of Gaussian didn't use symmetry at all. In principal orbital symmetry identification is something that is easy to do right. We've gotten compliments on our Jaguar program because it does properly identify orbital symmetry and everyone is used to the crappy behaviour of Gaussian. Regards, George =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= George Vacek + Schrodinger, Inc. (503) 299-1150 + 121 SW Morrison, Suite 1212 vacek@schrodinger.com + Portland, OR 97204 http://www.schrodinger.com/~vacek/ The phrase "rule of thumb" is derived from an old English law which stated that you couldn't beat your wife with anything wider than your thumb. =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= From chemistry-request@www.ccl.net Fri Feb 26 14:35:40 1999 Received: from mail.chem.tamu.edu (mail.chem.tamu.edu [165.91.176.8]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id OAA21926 Fri, 26 Feb 1999 14:35:39 -0500 (EST) Received: from lucch3 ([165.91.176.116]) by mail.chem.tamu.edu (Netscape Messaging Server 3.62) with SMTP id 311 for ; Fri, 26 Feb 1999 13:37:03 -0600 Sender: "Ping Lin" Message-ID: <36D6F786.41C6@mail.chem.tamu.edu> Date: Fri, 26 Feb 1999 13:35:34 -0600 From: Ping Lin X-Mailer: Mozilla 2.02S (X11; I; IRIX64 6.2 IP28) MIME-Version: 1.0 To: CCL Subject: CCL:G:Fixed MOs in SCF calculation Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hello, I wanted to know if it is possible to fix some MOs in SCF calculation, say, I provide the required MO coefficients in the input file, and I want them hold unchanged and get solutions of other MOs. Thanx, P. Lin From chemistry-request@www.ccl.net Fri Feb 26 15:10:01 1999 Received: from rachmaninov.iq.ufrj.br (rachmaninov.iq.ufrj.br [146.164.30.33]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id PAA22972 Fri, 26 Feb 1999 15:10:00 -0500 (EST) Received: (jomal@localhost) by rachmaninov.iq.ufrj.br (8.9.3/8.3) id RAA18592; Fri, 26 Feb 1999 17:15:06 GMT From: Joao Otavio M A Lins Message-Id: <199902261715.RAA18592@rachmaninov.iq.ufrj.br> Subject: Distributed Multipole Analysis using GAMESS/US To: chemistry@www.ccl.net (CCL) Date: Fri, 26 Feb 1999 17:15:06 +0000 (CUT) X-Mailer: ELM [version 2.4ME+ PL43 (25)] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Hi! Could someone tell me how to do a Distributed Multipole Analysis (DMA) using GAMESS/US? There is a $STONE keyword, but I get no DMA output for the following input file: $contrl scftyp=rhf mplevl=2 runtyp=energy coord=zmt nzvar=0 $end $basis gbasis=n311 ngauss=6 npfunc=3 diffs=.true. $end $scf dirscf=.true. nconv=6 $end $stone atoms $end $stone bonds $end $data H2 CNV 4 H H 1 rHH rHH=0.73586 $end Is there another program to do the same thing that uses GAMESS/US or G9x output files? Thanks in advance, -Joao Otavio _______________________________________________________________________ Instituto de Quimica da UFRJ email: jomal@iq.ufrj.br Centro de Tecnologia, bloco A, sala 412 voice: +55-21-590-9890 Cidade Universitaria fax : +55-21-290-4746 21949-900 - Rio de Janeiro - RJ BRAZIL _______________________________________________________________________ From chemistry-request@www.ccl.net Fri Feb 26 16:17:40 1999 Received: from postal.ucc.uno.edu (postal.ucc.uno.edu [137.30.1.80]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id QAA23403 Fri, 26 Feb 1999 16:17:39 -0500 (EST) Received: from slater (slater.chem.uno.edu [137.30.57.87]) by postal.ucc.uno.edu (PMDF V5.2-29 #33240) with SMTP id <0F7S00EH25KR1T@postal.ucc.uno.edu> for CHEMISTRY@www.ccl.net; Fri, 26 Feb 1999 15:12:27 -0600 (CST) Date: Fri, 26 Feb 1999 15:12:02 -0600 From: Howard Alper Subject: Re: Data for Nitromethane Sender: heacm@postal.ucc.uno.edu To: CHEMISTRY@www.ccl.net Cc: halper@uno.edu Message-id: <36D70E22.41C6@uno.edu> Organization: University of New Orleans MIME-version: 1.0 X-Mailer: Mozilla 3.0 (X11; U; AIX 1) Content-type: text/plain; charset=us-ascii Content-transfer-encoding: 7bit Hi, Does anyone out there know where I could find data for the following quantities for solid and liquid Nitromethane: Diffusion coefficient, coefficient of thermal expansion, coefficient if isothermal compressibility. Thanks in advamce, Howard -- Howard E. Alper, Ph.D. Dept. of Chemistry and The Advanced Materials Research Institute University of New Orleans New Orleans, LA 70148 504-280-7216 - Helping molecules find happiness for almost a 5th of a century. From chemistry-request@www.ccl.net Fri Feb 26 19:24:25 1999 Received: from alchemy.chem.utoronto.ca (alchemy.chem.utoronto.ca [142.150.224.224]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id TAA24552 Fri, 26 Feb 1999 19:24:25 -0500 (EST) Received: (from elewars@localhost) by alchemy.chem.utoronto.ca (8.8.7/8.7.3) id TAA16975 for chemistry@www.ccl.net; Fri, 26 Feb 1999 19:24:25 -0500 (EST) Date: Fri, 26 Feb 1999 19:24:25 -0500 (EST) From: "E. Lewars" Message-Id: <199902270024.TAA16975@alchemy.chem.utoronto.ca> To: chemistry@www.ccl.net Subject: MOLWIN PROBLEMS--THANKS; HOW TO GET MOLWIN 1999 Feb 26 Thanks to *everyone* who responded to my question (below) about problems applying Molwin to Gaussian 98W output. I apologize to people whose replies I may have omitted here (an oversight on my part). I am still looking at the problem, which seems a bit odd. In response to a question about where to get Molwin, I have put that info' after the responses, below. Thanks again. E. Lewars ================= Question: 1999 Feb 20 Hello, Some readers may be familiar with the Windows program Molwin which visualizes Gaussian output (regardless of the platform on which the Gaussian calc was done) for publishable illustrations and allows you to animate the frequencies. For G94 freqs in contrast to G92, the keyword freq(HPMode) is needed [high-precision mode, the long form of freq output]. I now find that with G98W Molwin not only won't visualize the molecule or animate the freqs; it can't even recognize there is a Gaussian output job in its directory. I've tried to see what format change from G94W to G98W is causing the problem; no luck. Any suggestions? Thanks E. Lewars ==================================================== RESPONSES: #1 Hi, I'm using g98 in an sgi box and animate some of the jobs with XMOL. I had the same problem, and see that in the output after the input orientation label, the xyz coordinates include now an atom type field, and shifts the coordinates to the right. If you have the source code of molwin, you could change the routine that reads the gaussian output files. Hope this helps a bit, Edgar Arcia Edgar Arcia edgar.arcia@pnl.gov =========== #2 Feb 22 (46) Re: CCL:G:G98W and MOLWINCommand: Read MessageMessage 2/12 from Nathaniel Feb 22 '99 at 9:33 am Date: Mon, 22 Feb 1999 09:33:31 GMT To: elewars@alchemy.chem.utoronto.ca Subject: Re: CCL:G:G98W and MOLWIN Reply-To: Noj.Malcolm@man.ac.uk I'm not sure if this is your problem, but this may be due the the new 'atom type ' field in the cartesian coords spec. (used for the oniom stuff i guess). If you are hacking in the molwin source then you may just require an extra field after the atomic number. noj -- Dr. Noj Malcolm Theory Group, Dept. of Chemistry, University of Manchester, Oxford Road, line 1 [h for help]Manchester. M13 9PL e-mail noj.malcolm@man.ac.uk ========== #3 Feb 22 Konstantin N. Kudi (49) Re: G98W and MOLWINCommand: Read MessageMessage 3/12 from Konstantin N. Kudin Feb 22 '99 at 1:51 pm X-Authentication-Warning: spca.ruf.rice.edu: kostya owned process doing -bs Date: Mon, 22 Feb 1999 13:51:06 -0600 (CST) The most probable cause of the failure is the change of the geometry output. Compare: (g94) Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 14 -.104121 .000000 -.753677 g98: Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 .544305 .000000 .000000 There is an extra column for Atomic Type. Sincerely, Konstantin Kudin. =============== Getting Molwin: The Windows program MolWin will accept Cartesians, Gaussian opt or freq jobs or PDB and give attractive ball-and-stick pictures. The molecule can be rotated with a mouse and the atom and bond sizes can be adjusted. The pictures can be sent to WordPerfect (and other programs, I suppose) and edited with bond lengths, angles, etc., then printed for publication-quality illustrations. Unfortunately you can't _query_ Molwin for geometry. The info' below applies to G92 and G94. FREQS: MolWin will also accept Gaussian 92 freq output, show the molecule, and let you animate the vibrational frequencies. For G94, use the keyword requesting the long form of freq output: freq(HPMode) MolWin was written by Dr Pavel Ganelin of the Catholic University of America, 48ganelin@cua.edu It should be obtainable from oak.oakland.edu/simtel/win3/chem/molwin23.zip If it isn't there, look in the CCL archives or post a query to CCL. ==== NOTE: the inconveniently big Gaussian output can be made much smaller with an editor and still be read by MolWin; the essential parts are the Cartesian coordinates and the "long form" of the freqs, as shown in the example below. (G94 requires freq(HPMode) to print the long form.) This speeds up MolWin's reading of the file (which also takes up maybe 20 times less space on your hard drive). E. Lewars ----- O=C=N-C=O radical, freqs, MP2/6-31G* G92 1997 Oct 29 Copyright (c) 1992, Gaussian, Inc. All Rights Reserved. ---------------------------------------------- # freq MP2/6-31G* scf=direct maxdisk=100000000 ---------------------------------------------- ------------------------------------------------- Radical (mult = 2) O=C-N-C=O; input: MP2 geom, Cs ------------------------------------------------- STOICHIOMETRY C2NO2(2) FRAMEWORK GROUP C1[X(C2NO2)] DEG. OF FREEDOM 9 FULL POINT GROUP C1 NOP 1 LARGEST ABELIAN SUBGROUP C1 NOP 1 LARGEST CONCISE ABELIAN SUBGROUP C1 NOP 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -1.174440 -.367072 .000001 2 7 -.015605 .421966 .000000 3 6 1.164572 .050862 .000002 4 8 -2.304558 .011849 -.000001 5 8 2.325613 -.143912 -.000002 ---------------------------------------------------------- Rotational constants (GHZ): 112.9395192 2.4738711 2.4208440 Full mass-weighted force constant matrix: Low frequencies --- -13.6556 -.1619 -.0003 .0015 .0029 4.7354 Low frequencies --- 120.4172 170.4701 535.5204 0Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), Raman depolarization ratios, reduced masses (AMU), force constants (mDyne/A) and normal coordinates: 1 2 3 4 5 ?A ?A ?A ?A ?A Frequencies --- 120.4057 170.4700 535.5204 591.8592 620.1372 Reduced masses --- 13.9540 14.5297 14.3216 12.6558 12.5723 Force constants --- .1192 .2488 2.4199 2.6120 2.8487 IR Intensities --- 2.3268 2.9694 5.9691 20.2035 14.1247 Raman Activities --- .0000 .0000 .0000 .0000 .0000 Depolarizations --- .0000 .0000 .0000 .0000 .0000 Coord Atom Element: 1 1 6 .00000 -.26971 -.30050 .00000 -.13003 2 1 6 .00000 -.14004 .44819 .00000 -.26110 3 1 6 .65818 .00000 .00000 .11988 .00000 1 2 7 .00000 .00026 .23642 .00000 -.07108 2 2 7 .00000 -.65058 .00889 .00000 -.28206 3 2 7 .36625 .00000 .00000 .31270 .00000 1 3 6 .00000 .09881 .31110 .00000 .18291 2 3 6 .00000 -.23159 .05483 .00000 .83428 3 3 6 .10397 .00000 .00000 -.87904 .00000 1 4 8 .00000 -.09710 -.57371 .00000 .00325 2 4 8 .00000 .40135 -.29511 .00000 .11300 3 4 8 -.55495 .00000 .00000 -.04104 .00000 1 5 8 .00000 .22509 .35877 .00000 .01930 2 5 8 .00000 .44702 -.09006 .00000 -.29610 3 5 8 -.33747 .00000 .00000 .33683 .00000 6 7 8 9 ?A ?A ?A ?A Frequencies --- 928.4373 1431.1212 1926.1061 2367.9502 Reduced masses --- 13.0098 14.4817 13.3669 12.7576 Force constants --- 6.6073 17.4752 29.2174 42.1469 IR Intensities --- 86.7287 88.0603 833.9814 744.9082 Raman Activities --- .0000 .0000 .0000 .0000 Depolarizations --- .0000 .0000 .0000 .0000 Coord Atom Element: 1 1 6 -.35954 .14062 -.76457 -.09516 2 1 6 -.66815 .19793 .24065 .06066 3 1 6 .00000 .00000 .00000 .00000 1 2 7 .00216 -.79373 .06901 -.32161 2 2 7 .52839 .01082 -.00153 .04951 3 2 7 .00000 .00000 .00000 .00000 1 3 6 .12483 -.06339 -.11284 .84912 2 3 6 -.12940 -.04048 .01577 -.15434 3 3 6 .00000 .00000 .00000 .00000 1 4 8 -.10391 .10564 .54936 .07336 2 4 8 .15569 -.02097 -.18872 -.02558 3 4 8 .00000 .00000 .00000 .00000 1 5 8 .27811 .53131 .04850 -.35744 2 5 8 -.01992 -.10663 -.00232 .05252 3 5 8 .00000 .00000 .00000 .00000 0Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), Raman depolarization ratios, reduced masses (AMU), force constants (mDyne/A) and normal coordinates: 1 2 3 ?A ?A ?A Frequencies -- 120.4057 170.4700 535.5204 THIS MOLECULE IS AN ASYMMETRIC TOP. ROTATIONAL SYMMETRY NUMBER 1. ROTATIONAL TEMPERATURES (KELVIN) 5.42021 .11873 .11618 ROTATIONAL CONSTANTS (GHZ) 112.93952 2.47387 2.42084 ZERO-POINT VIBRATIONAL ENERGY 51989.8 (JOULES/MOL) 12.42585 (KCAL/MOL) .0198018 (HARTREE/PARTICLE) 0Berny optimization. 0No z-matrix variables hence no action by Optmz. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\UNIVERSITY OF TORONTO CHEMISTRY DEPARTMENT-ALCHEMY\FREQ\UMP2-FC\6-31G(D)\C2N 1O2(2)\ELEWARS\29-Oct-1997\0\\# FREQ MP2/6-31G* SCF=DIRECT MAXDISK=100000000\\Ra dical (mult = 2) O=C-N-C=O; input: MP2 geom, Cs\\0,2\C,0,-0.01192,-1.17592,-0.36 21\N,0,0.01389,-0.01389,0.4218\C,0,0.00152,1.16477,0.04611\O,0,0.0007,-2.30449,0 .0212\O,0,-0.00505,2.32501,-0.15327\\Version=HP-PARisc-HPUX-G92RevC.3\HF=-279.85 86329\MP2=-280.6037662\PUHF=-279.862544\PMP2-0=-280.6066228\S2=0.772\S2-1=0.76\S 2A=0.75\RMSD=5.145e-09\RMSF=1.253e-04\Dipole=-0.0045844,0.4907865,-0.1392956\Dip WHEN HAVING A MEETING OF THE MINDS, MAKE SURE YOU HAVE THE EQUIPMENT FOR IT. Job cpu time: 0 days 3 hours 56 minutes 41.5 seconds. File lengths (MBytes): RWF= 647 Int= 0 D2E= 0 Chk= 1 Scr= 0 0Normal termination of Gaussian 92.