From owner-chemistry@ccl.net Wed Aug 8 08:11:00 2007 From: "Patrick McCarren mccarren/./chem.ucla.edu" To: CCL Subject: CCL: TZQ ECP input for NWChem Message-Id: <-34895-070808055814-9567-JGj5HfGv+yLniDk1Dz+23g!A!server.ccl.net> X-Original-From: "Patrick McCarren" Date: Wed, 8 Aug 2007 05:58:09 -0400 Sent to CCL by: "Patrick McCarren" [mccarren..chem.ucla.edu] I'm relatively new to NWChem and I'm having trouble deciding how to enter the TZP ECP from Minnesota (http://comp.chem.umn.edu/basissets/TZQ.basis). I want to use NWChem to do a geometry optimization (if possible) at this basis set. I have no problem with the basis set input, so I'll just show the ECP from the site here for Ag. AG 0 AG-ECP 3 28 f potential 1 1 9.01696000 -8.44669000 s-f potential 3 0 1.51740000 6.20634000 2 3.23088000 -56.82624000 2 4.82747000 92.40173000 p-f potential 3 0 1.21699000 3.75637000 2 3.18615000 -80.95335000 2 4.05349000 118.86801000 d-f potential 2 0 22.94020000 3.40895000 2 6.26627000 57.10513000 My stab at it as the s, p, and d projections of the f core: ecp Ag nelec 28 Ag ul-f 1 9.01696000 -8.44669000 Ag s 0 1.51740000 6.20634000 2 3.23088000 -56.82624000 2 4.82747000 92.40173000 Ag p 0 1.21699000 3.75637000 2 3.18615000 -80.95335000 2 4.05349000 118.86801000 Ag d 0 22.94020000 3.40895000 2 6.26627000 57.10513000 end NWChem didn't like the ul-f string. From owner-chemistry@ccl.net Wed Aug 8 09:00:01 2007 From: "Kalyan chaitanya kalyanpulipaka()gmail.com" To: CCL Subject: CCL: query regarding server/software... Message-Id: <-34896-070808005130-22226-I9k0TlgvhHkWJmFztNg5VQ*|*server.ccl.net> X-Original-From: "Kalyan chaitanya" Content-Type: multipart/alternative; boundary="----=_Part_189624_15812347.1186542233758" Date: Wed, 8 Aug 2007 08:33:53 +0530 MIME-Version: 1.0 Sent to CCL by: "Kalyan chaitanya" [kalyanpulipaka^gmail.com] ------=_Part_189624_15812347.1186542233758 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline Dear all, Can any one tell me is there any server or software that could tell us the pluasible hydrophobic interactions and hydrogen bonds between the residues, given a protein 3D structure as an input Thanks in advance Regards, Kalyan ------=_Part_189624_15812347.1186542233758 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline

Dear all,

Can any one tell me is there any server or software that could tell us the pluasible hydrophobic interactions and hydrogen bonds between the residues, given a protein 3D structure as an input

Thanks in advance

Regards,

Kalyan

------=_Part_189624_15812347.1186542233758-- From owner-chemistry@ccl.net Wed Aug 8 10:48:00 2007 From: "Alvyn Liang alvyn.liang _ gmail.com" To: CCL Subject: CCL: No analytic 2nd derivatives for this method. (for diffuse function in rob3lyp with calcall) Message-Id: <-34897-070808104605-1315-bCaPOzjGcSYG1m6pFbl7xg-,-server.ccl.net> X-Original-From: "Alvyn Liang" Content-Disposition: inline Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1 Date: Wed, 8 Aug 2007 15:45:39 +0100 MIME-Version: 1.0 Sent to CCL by: "Alvyn Liang" [alvyn.liang[A]gmail.com] Dear All Can anyone tell me why I cannot calculate diffuse function in rob3lyp with keyword 'opt=calcall'. Here is an example: ---------------------------------------------------------------- %chk=C2H2_rob3lyp.chk %mem=20MW %nproc=1 #p opt=(calcall,tight) freq(noraman) rob3lyp/6-311+g(3df,2p) geom=connectivity Title Card Required 0 1 C H 1 B1 H 1 B2 2 A1 C 1 B3 3 A2 2 D1 H 4 B4 1 A3 3 D2 H 4 B5 1 A4 3 D3 B1 1.07000000 B2 1.07000000 B3 1.35520000 B4 1.07000000 B5 1.07000000 A1 119.88652694 A2 119.88652694 A3 120.22694612 A4 119.88652694 D1 180.00000000 D2 0.00000000 D3 180.00000000 1 2 1.0 3 1.0 4 2.0 2 3 4 5 1.0 6 1.0 5 6 ---------------------------------------------------------------- This one returns 'No analytic 2nd derivatives for this method.' However, if I remove the diffuse function notation + in the basis set, or if I don't give the keyword 'calcall' the calculation will complete. Thank you very much. Alvyn From owner-chemistry@ccl.net Wed Aug 8 11:58:01 2007 From: "T-Tsuru(!)coral t-tsuru(!)coral.dti.ne.jp" To: CCL Subject: CCL:G: Announcement: A new molecular viewer on Win/Mac Message-Id: <-34898-070808081715-6066-3fzysTmoW2O0YesKpHzDpQ-.-server.ccl.net> X-Original-From: "T-Tsuru||coral" Content-Transfer-Encoding: 7bit Content-Type: text/plain; format=flowed; charset="Windows-1252"; reply-type=original Date: Wed, 8 Aug 2007 20:34:41 +0900 MIME-Version: 1.0 Sent to CCL by: "T-Tsuru : coral" [t-tsuru : coral.dti.ne.jp] Hello, CCLers. I'm glad to announce a new molecular viewer "BunsiView." BunsiView is a free software, written in Flash ActionScript, for extracting of data, presenting a molecular structure as a graphical-3D view and manipulating a molecular system. Present version can deal with the Gaussian output file and PDB file. It can run on both the Windows and the Macintosh if you have downloaded suitable one. The main features in this release are: 1) Gaussian output file and Protein Data Bank file are available. 2) Atom and molecule manipulation 3) All the atoms' XYZ coordinates display 4) Display of bond length between two atoms 5) Atom marking, which obeys the atom movement. 6) Frequency variation and wave number display 7) It is available to run on low power machines. If you want to know more precisely and download, please visit following homepage. There are six JPGs which show what is going on this software. http://www.venus.dti.ne.jp/~telkuni/mol-tech/BunsiView Regards, ---------------------------------------------------- Telkuni Tsuru mol-tech.1:wind.dti2.ne.jp Bunshi Gijyutu http://www.venus.dti.ne.jp/~telkuni/mol-tech From owner-chemistry@ccl.net Wed Aug 8 12:34:01 2007 From: "Elaine Meng meng(0)cgl.ucsf.edu" To: CCL Subject: CCL: query regarding server/software... Message-Id: <-34899-070808122505-20998-Kr20jGp+aWmT3wIi3h8WRQ\a/server.ccl.net> X-Original-From: "Elaine Meng" Date: Wed, 8 Aug 2007 12:25:01 -0400 Sent to CCL by: "Elaine Meng" [meng a cgl.ucsf.edu] Hi Kalyan, Chimera can identify hydrogen bonds: http://www.cgl.ucsf.edu/chimera/docs/ContributedSoftware/findhbond/findhbond.html It can also find contacts or clashes (close contacts) depending on what cutoff values you use, but these are not specifically aromatic interactions: http://www.cgl.ucsf.edu/chimera/docs/ContributedSoftware/findclash/findclash.html Chimera is free for academic/nonprofit use and can be downloaded from: http://www.cgl.ucsf.edu/chimera/ Good luck, Elaine ----- Elaine C. Meng, Ph.D. meng-*-cgl.ucsf.edu UCSF Computer Graphics Lab and Babbitt Lab Department of Pharmaceutical Chemistry University of California, San Francisco http://www.cgl.ucsf.edu/home/meng/index.html From owner-chemistry@ccl.net Wed Aug 8 13:35:01 2007 From: "Dr David N Haney haney%a%edusoft-lc.com" To: CCL Subject: CCL: query regarding server/software... Message-Id: <-34900-070808124734-5881-YtojAK7F0qQud68CROfmnw]=[server.ccl.net> X-Original-From: Dr David N Haney Content-Disposition: inline Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=utf-8 Date: Wed, 8 Aug 2007 12:51:13 -0400 Mime-Version: 1.0 Sent to CCL by: Dr David N Haney [haney/./edusoft-lc.com] Dear Kalyan, EduSoft offers HINT for Sybyl, HINT Toolkit and HintLogP which can calculate hydrophobic interactions as well as hydrogen bonds within proteins (and nucleic acids). HINT for Sybyl and HINT toolkit can also generate contour maps to graphically show these interactions. They can also use this empirical forcefield to calculate interaction constansts between two macromolecules (see for example Kellogg and Abraham, Eur. J. Med. Chem. 35 2000, 651−661), or between a ligand and a protein (see for example Fornabaio et al J. Med. Chem. 2003, 46, 4487-4500). Most recently HINT has been shown to provide useful information about solvation and desolvation of macromolecules (see for example Kellogg, Burnett and Abraham, Journal of Computer-Aided Molecular Design, 15: 381–393, 2001). http://www.edusoft-lc.com/hint/ On Wed, Aug 08, 2007 at 08:33:53AM +0530, Kalyan chaitanya kalyanpulipaka()gmail.com wrote: > Dear all, > > Can any one tell me is there any server or software that could tell us the > pluasible hydrophobic interactions and hydrogen bonds between the residues, > given a protein 3D structure as an input > > Thanks in advance > > Regards, > > Kalyan -- ######### David N. Haney, Ph.D. ######### # EduSoft, LC Phone - 858-483-1197 # # 5455 Westknoll Dr. FAX - 858-483-1046 # # La Jolla, CA 92037 Email - haney_+_edusoft-lc.com # ################# ##################### From owner-chemistry@ccl.net Wed Aug 8 13:58:00 2007 From: "Anatoli Korkin a_korkin!^!yahoo.com" To: CCL Subject: CCL: atomistic modeling for solar energy applications Message-Id: <-34901-070808133153-31558-KanKTdbbPmxh1P+/TgisNg++server.ccl.net> X-Original-From: "Anatoli Korkin" Date: Wed, 8 Aug 2007 13:31:49 -0400 Sent to CCL by: "Anatoli Korkin" [a_korkin_-_yahoo.com] Dear Colleagues, We are reviewing the area of atomistic modeling for solar energy applications including hydrogen storage. I will kindly appreciate if you could share some references or even better electronic files of the reviews or recent original papers in this area published by yourself or your colleagues. Best Regards, Anatoli Korkin Nano and Giga Solutions, Inc. E-mail: korkin~~nanoandgiga.com http://www.nanoandgiga.com/~korkin/ From owner-chemistry@ccl.net Wed Aug 8 18:12:01 2007 From: "Alexandr Isayev alex]![ccmsi.us" To: CCL Subject: CCL: 16th Conference on Current Trends in Computational Chemistry Message-Id: <-34902-070808180759-10875-JzBuRS5Ru5KE5tbV9MHSfQ|server.ccl.net> X-Original-From: Alexandr Isayev Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=windows-1251 Date: Wed, 8 Aug 2007 17:07:15 -0500 MIME-Version: 1.0 Sent to CCL by: Alexandr Isayev [alex(-)ccmsi.us] On Behalf of Jerzy Leszczynski, Chairman of the Organizing Committee: Dear Colleague, We are pleased to announce and to invite you to attend the 16th Conference on Current Trends in Computational Chemistry (CCTCC). [Our website: http://cctcc.ccmsi.us ] This symposium, organized by Jackson State University, covers all areas of computational chemistry as well as quantum chemistry. This year the 16th CCTCC will be held at the Hilton Jackson Hotel, Jackson, Mississippi on November 2–3, 2007. A banquet is scheduled for the Saturday evening and a dinner and reception for Friday. The format consists of a series of (invited) plenary lectures and poster presentations on Friday and Saturday covering applications as well as theory. As suggested by Professor Pople, several years ago we inaugurated a new tradition for the second decade of our conferences. Starting with the 11th CCTCC each meeting is featuring a talk named after eminent computational chemists. This year the fifth presentation in this series will be given by Dr. Rodney J. Bartlett from the University of Florida. The 16th Conference will also feature another talk given in the ancillary Noble Lecture Series. The lectures in this series are presented in a relaxed, after-dinner atmosphere by the noble speakers and are devoted to noble scientific events and people. As such, it is an exceptional lecture to the conference and, contrary to the regular talks, might not necessarily report any current findings. We are planning to publish extended abstracts (up to four pages each) of all invited talks and poster presentations. Original scientific contributions will be published in a special issue of the International Journal of Quantum Chemistry. Manuscripts for inclusion in the special issue should be submitted in triplicate upon arrival at the registration desk. Submitted papers will be subject to the journal's standard referee procedures. Deadline for Submission of Abstracts: September 14, 2007 For more information and registration, visit our conference Web site at http://cctcc.ccmsi.us We look forward to seeing you there, CCTCC Team From owner-chemistry@ccl.net Wed Aug 8 20:17:00 2007 From: "Joaquin Barroso Flores joaco_barroso!^!yahoo.com" To: CCL Subject: CCL:G: "gen" keyword for ONIOM Message-Id: <-34903-070808015843-4566-iXdCCVzPCADFWmys5e0WPQ||server.ccl.net> X-Original-From: Joaquin Barroso Flores Content-Transfer-Encoding: 8bit Content-Type: multipart/alternative; boundary="0-821227288-1186549099=:9561" Date: Tue, 7 Aug 2007 23:58:19 -0500 (CDT) MIME-Version: 1.0 Sent to CCL by: Joaquin Barroso Flores [joaco_barroso-#-yahoo.com] --0-821227288-1186549099=:9561 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit Hello Check if those atoms indicated on the warning are in the LOW level or not. If they are and you are setting AM1 as the level of theory for it, then you shouldn't specify any basis set for them (this holds true for any other semi empirical method). I agree with Marius: geom has nothing to do with it. Hope this helps Cheers "Marius Retegan marius.s.retegan[A]gmail.com" escribió: Sent to CCL by: "Marius Retegan" [marius.s.retegan!^!gmail.com] I think that warning that you are getting is self explanatory, you have to define a basis set for your hydrogen atoms. For example if you have cluster of Si and H, try using something like this at the end of your input: Si 6-31G* **** H 3-21G* **** I don't know believe that geom=connectivity has any connection with you error. Marius On 7/31/07, Gonzalo Jim nez-Os s gonzalo.jimenez]![unirioja.es wrote: > > Sent to CCL by: "Gonzalo Jim nez-Os s" [gonzalo.jimenez-x-unirioja.es] > Dear Nihan, > > I frequently get similar messages using ONIOM in G03, but I think that it is not striclty related to the use of the "gen" keyword. Note that employing the AM1 method generates a lot of warnings, what is a bit disturbing...Nevertheless, the failure in the SCF step (over 129 cycles) is more related with some inconsistency within the QM part. Try to add the keyword "geom=connectivity" to the input and/or to prepare a better starting structure in order to facilitate the generation of a more realiable initial guess. I hope it helps, > > Regards, > > ======================================================== > Gonzalo Jimnez-Oss > Complejo Cientfico Tecnolgico > Departamento de Qumica. Universidad de La Rioja > Grupo de Sntesis Qumica de la Rioja, U.A.-C.S.I.C. > C/ Madre de Dios, 51. E-26006 Logroo (La Rioja). Spain > Tfn. +34-941-299630 Fax +34-941-299621 > gonzalo.jimenez\a/unirioja.es > http://www.unirioja.es/cu/gojimeo > ======================================================== > > ------------------------ > Sent to CCL by: "Nihan Aldis" [naldis ~~ gmail.com] > Dear CCLers, > When I use gen keyword in Oniom calculation on a Silicon cluster, I have some problems. This is part of my input: > RunGauss > %chk=Si353Gen2 > %nproc=1 > %mem=1000MB > p opt oniom(b3lyp/Gen:am1/sparse) gfinput iop(6/7=3) > > gen > > 0 1 0 1 0 1 > Si 0 1.724600 -4.250418 1.968610 H > Si 0 3.751190 -3.034175 1.924736 L H 1 > Si 0 5.662891 -4.357333 1.929145 L > Si 0 6.231758 -5.525771 3.838685 L > Si 0 8.593935 -5.661679 3.806473 L > Si 0 9.324290 -4.582704 5.732750 L > Si 0 11.401024 -3.435620 5.647742 L > Si 0 11.390783 -1.944169 3.792553 L > Si 0 9.600614 -0.392726 3.864778 L > Si 0 9.613309 0.972654 1.922365 L > Si 0 9.567945 -0.388159 0.000714 L > Si 0 9.613275 0.961448 -1.928825 L > Si 0 9.600508 -0.415218 -3.863267 L > Si 0 11.390636 -1.966275 -3.782136 L > ...................... > ........................ > H 0 0.000606 14.105707 3.098136 L > H 0 1.190799 15.481702 -0.037854 L > H 0 -1.202043 15.474212 -0.037516 L > > 40 50 107 140 152 160 0 > 6-31G* > **** > 1 41 51 76 93 94 108 131 0 > 3-21G* > **** > 132 141 153 161 169 175 185 0 > 3-21G* > **** > > When it ran, I got the following error in the output: > > Warning! H atom 172 has 1 valence electrons but only 0 basis functions. > This is less than a minimal basis set! > Warning! H atom 176 has 1 valence electrons but only 0 basis functions. > This is less than a minimal basis set! > Warning! H atom 182 has 1 valence electrons but only 0 basis functions. > This is less than a minimal basis set! > Warning! H atom 186 has 1 valence electrons but only 0 basis functions. > This is less than a minimal basis set! > Warning! H atom 195 has 1 valence electrons but only 0 basis functions. > This is less than a minimal basis set! > > IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 > ScaDFX= 0.800000 0.720000 1.000000 0.810000 > IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 > NAtoms= 334 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 Big=F > Leave Link 301 at Fri Jul 27 15:31:01 2007, MaxMem= 131072000 cpu: 0.0 > (Enter /home/g03/l302.exe) > ........................ > ........................... > > >>>>>>>>>> Convergence criterion not met. > SCF Done: E(RB+HF-LYP) = -6064.80456753 A.U. after 129 cycles > Convg = 0.8803D-04 -V/T = 2.0032 > S**2 = 0.0000 > KE= 6.045687912820D+03 PE=-2.555956789915D+04 EE= 7.901465986937D+03 > Convergence failure -- run terminated. > Error termination via Lnk1e in /home/g03/l502.exe at Sat Jul 28 13:38:31 2007. > Job cpu time: 0 days 22 hours 6 minutes 44.1 seconds. > File lengths (MBytes): RWF= 669 Int= 0 D2E= 0 Chk= 391 Scr= 1 > > What can I do to use both the ONIOM and the gen keyword? Is there anything to add my input? > Thank you > Nihan Aldishttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt-- > No virus found in this incoming message. > Checked by AVG Free Edition. > Version: 7.5.476 / Virus Database: 269.10.25/926 - Release Date: 29/07/2007 23:14http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt--------------------------------- ¡Sé un mejor ambientalista! Encuentra consejos para cuidar el lugar donde vivimos. --0-821227288-1186549099=:9561 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: 8bit
Hello
Check if those atoms indicated on the warning are in the LOW level or not. If they are and you are setting AM1 as the level of theory for it, then you shouldn't specify any basis set for them (this holds true for any other semi empirical method). I agree with Marius: geom has nothing to do with it.
Hope this helps
Cheers

"Marius Retegan marius.s.retegan[A]gmail.com" <owner-chemistry^-^ccl.net> escribió:

Sent to CCL by: "Marius Retegan" [marius.s.retegan!^!gmail.com]

I think that warning that you are getting is self explanatory, you
have to define a basis set for your hydrogen atoms. For example if you
have cluster of Si and H, try using something like this at the end of
your input:

Si
6-31G*
****

H
3-21G*
****

I don't know believe that geom=connectivity has any connection with you error.

Marius

On 7/31/07, Gonzalo Jim nez-Os s gonzalo.jimenez]![unirioja.es
wrote:
>
> Sent to CCL by: "Gonzalo Jim nez-Os s" [gonzalo.jimenez-x-unirioja.es]
> Dear Nihan,
>
> I frequently get similar messages using ONIOM in G03, but I think that it is not striclty related to the use of the "gen" keyword. Note that employing the AM1 method generates a lot of warnings, what is a bit disturbing...Nevertheless, the failure in the SCF step (over 129 cycles) is more related with some inconsistency within the QM part. Try to add the keyword "geom=connectivity" to the input and/or to prepare a better starting structure in order to facilitate the generation of a more realiable initial guess. I hope it helps,
>
> Regards,
>
> ========================================================
> Gonzalo Jimnez-Oss
> Complejo Cientfico Tecnolgico
> Departamento de Qumica. Universidad de La Rioja
> Grupo de Sntesis Qumica de la Rioja, U.A.-C.S.I.C.
> C/ Madre de Dios, 51. E-26006 Logroo (La Rioja). Spain
> Tfn. +34-941-299630 Fax +34-941-299621
> gonzalo.jimenez\a/unirioja.es
> http://www.unirioja.es/cu/gojimeo
> ========================================================
>
> ------------------------
> Sent to CCL by: "Nihan Aldis" [naldis ~~ gmail.com]
> Dear CCLers,
> When I use gen keyword in Oniom calculation on a Silicon cluster, I have some problems. This is part of my input:
> RunGauss
> %chk=Si353Gen2
> %nproc=1
> %mem=1000MB
> p opt oniom(b3lyp/Gen:am1/sparse) gfinput iop(6/7=3)
>
> gen
>
> 0 1 0 1 0 1
> Si 0 1.724600 -4.250418 1.968610 H
> Si 0 3.751190 -3.034175 1.924736 L H 1
> Si 0 5.662891 -4.357333 1.929145 L
> Si 0 6.231758 -5.525771 3.838685 L
> Si 0 8.593935 -5.661679 3.806473 L
> Si 0 9.324290 -4.582704 5.732750 L
> Si 0 11.401024 -3.435620 5.647742 L
> Si 0 11.390783 -1.944169 3.792553 L
> Si 0 9.600614 -0.392726 3.864778 L
> Si 0 9.613309 0.972654 1.922365 L
> Si 0 9.567945 -0.388159 0.000714 L
> Si 0 9.613275 0.961448 -1.928825 L
> Si 0 9.600508 -0.415218 -3.863267 L
> Si 0 11.390636 -1.966275 -3.782136 L
> ......................
> ........................
> H 0 0.000606 14.105707 3.098136 L
> H 0 1.190799 15.481702 -0.037854 L
> H 0 -1.202043 15.474212 -0.037516 L
>
> 40 50 107 140 152 160 0
> 6-31G*
> ****
> 1 41 51 76 93 94 108 131 0
> 3-21G*
> ****
> 132 141 153 161 169 175 185 0
> 3-21G*
> ****
>
> When it ran, I got the following error in the output:
>
> Warning! H atom 172 has 1 valence electrons but only 0 basis functions.
> This is less than a minimal basis set!
> Warning! H atom 176 has 1 valence electrons but only 0 basis functions.
> This is less than a minimal basis set!
> Warning! H atom 182 has 1 valence electrons but only 0 basis functions.
> This is less than a minimal basis set!
> Warning! H atom 186 has 1 valence electrons but only 0 basis functions.
> This is less than a minimal basis set!
> Warning! H atom 195 has 1 valence electrons but only 0 basis functions.
> This is less than a minimal basis set!
>
> IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000
> ScaDFX= 0.800000 0.720000 1.000000 0.810000
> IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0
> NAtoms= 334 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 Big=F
> Leave Link 301 at Fri Jul 27 15:31:01 2007, MaxMem= 131072000 cpu: 0.0
> (Enter /home/g03/l302.exe)
> ........................
> ...........................
>
> >>>>>>>>>> Convergence criterion not met.
> SCF Done: E(RB+HF-LYP) = -6064.80456753 A.U. after 129 cycles
> Convg = 0.8803D-04 -V/T = 2.0032
> S**2 = 0.0000
> KE= 6.045687912820D+03 PE=-2.555956789915D+04 EE= 7.901465986937D+03
> Convergence failure -- run terminated.
> Error termination via Lnk1e in /home/g03/l502.exe at Sat Jul 28 13:38:31 2007.
> Job cpu time: 0 days 22 hours 6 minutes 44.1 seconds.
> File lengths (MBytes): RWF= 669 Int= 0 D2E= 0 Chk= 391 Scr= 1
>
> What can I do to use both the ONIOM and the gen keyword? Is there anything to add my input?
> Thank you
> Nihan Aldishttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt--
> No virus found in this incoming message.
> Checked by AVG Free Edition.
> Version: 7.5.476 / Virus Database: 269.10.25/926 - Release Date: 29/07/2007 23:14>
>
>
>


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