From owner-chemistry@ccl.net Mon Aug 31 05:49:00 2009 From: "Rosa Weber rosa.weber]-[scienomics.com" To: CCL Subject: CCL: Webinar on polymer properties and phase equilibria Message-Id: <-40127-090831053958-25570-xGtLIQT6b/Yr9gJL8XCGEg:_:server.ccl.net> X-Original-From: Rosa Weber Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Mon, 31 Aug 2009 10:57:04 +0200 MIME-Version: 1.0 Sent to CCL by: Rosa Weber [rosa.weber]^[scienomics.com] Dear Colleagues, Scienomics invites you to a webinar on September 21, 2009 at 10:00 am CEST, where our scientists will demonstrate how Scienomics' simulation technology can predict various polymer properties such as density, solubility parameters, compatibility of polymer mixtures or polymer/ additive systems and adhesive behavior. These calculations are performed using classical molecular dynamics simulations or mesoscale calculations like for example Dissipative Particle Dynamics. Furthermore, grand-canonical Monte Carlo and Gibbs Monte Carlo ensemble simulations for obtaining adsorption isotherms and phase diagrams will be introduced. Several application examples will be presented using Scienomics' modeling platform MAPS (Materials and Process Simulation Platform) together with various simulation engines such as LAMMPS and Towhee. During this webinar we will show how relevant data can be computed directly from the molecular structure using state-of-the-art modeling procedures. Click the link provided below to register for this webinar http://www.scienomics.com/contact/webinar/09-17-2009.php We are looking forward to welcoming you in September 21, 2009. Cordially, Your Scienomics Team ________________________________________________________________________________ *Rosa Weber* Scienomics Support and Services *Im Spaehenfelde 51 * 44145 Dortmund * Germany* Phone: 0049 231 1358088 * Fax: 0049 231 1385243 Skype: rosalyn.weber From owner-chemistry@ccl.net Mon Aug 31 07:33:00 2009 From: "Nuno A. G. Bandeira nuno.bandeira^-^ist.utl.pt" To: CCL Subject: CCL: Vibrational Frequencies Mn(III) (CN)_6 hi spin -thoughts? Message-Id: <-40128-090831073147-28293-QmlFKoZrsOQqIfHqesF81g],[server.ccl.net> X-Original-From: "Nuno A. G. Bandeira" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Mon, 31 Aug 2009 13:31:19 +0200 MIME-Version: 1.0 Sent to CCL by: "Nuno A. G. Bandeira" [nuno.bandeira%ist.utl.pt] From what you describe it sounds like you obtained a Jahn-Teller transition state. Since you have a d4 complex in a high spin configuration would imply having something like t2g(3) eg(1). So the latter electron is probably in the wrong orbital. Are the equatorial Mn-C bonds longer or shorter than the axial ones ? My suggestion would be to reverse these bond lengths and re-optimise. Hope it helps, Nuno -- Nuno A. G. Bandeira, AMRSC Laboratoire de Chimie LR6 Ecole Normale Superieure de Lyon 46, Allee d'Italie 69364 Lyon Cedex 07 - France http://cqb.fc.ul.pt/intheochem/nuno.html -- From owner-chemistry@ccl.net Mon Aug 31 11:57:00 2009 From: "Carlos Pereira carlosps1985,,gmail.com" To: CCL Subject: CCL:G: ERROR TRANSITION STATE CALCULATION Message-Id: <-40129-090831115438-24634-fh1ZCi+j4gZsvO4qTr/p7w-,-server.ccl.net> X-Original-From: Carlos Pereira Content-Type: multipart/alternative; boundary=0016368e2b7c5d46a40472720c69 Date: Mon, 31 Aug 2009 12:54:26 -0300 MIME-Version: 1.0 Sent to CCL by: Carlos Pereira [carlosps1985=gmail.com] --0016368e2b7c5d46a40472720c69 Content-Type: text/plain; charset=ISO-8859-1 HELP-ME PLEASE... *ERROR DETAILS * ===================================================================== *INPUT* ===================================================================== %chk=C:\Documents and Settings\Gaussian\Desktop\ET\3b-QST2-EMIN.chk %mem=900mb %nproc=1 #p opt=(calcfc,ts) rb3lyp/lanl2dz geom=connectivity scf=maxcycle=450 test ... ===================================================================== *WINDOW IN WIN XP* ===================================================================== Severe Error Message # 2070 The processing of the last link ended abnormally. All processing has been aborted. ===================================================================== *OUTPUT* ===================================================================== EVERY WORD THAT YOU WRITE IS A BLOW THAT SMITES THE DEVIL. -- ST. BERNARD OF CLAIRVAUX Error termination request processed by link 9999. Error termination via Lnk1e in C:\G03W\l9999.exe at Mon Aug 31 08:27:32 2009. Job cpu time: 0 days 7 hours 57 minutes 35.0 seconds. File lengths (MBytes): RWF= 605 Int= 0 D2E= 0 Chk= 16 Scr= 1 ===================================================================== NOW I'AM TESTING WITH... %chk=C:\Documents and Settings\Gaussian\Desktop\ET\3b-QST2-EMIN.chk %mem=900mb %rwf=a,245mw,b,245mw,c,245mw,d,245mw,e,245mw,f,245mw,g,245mw,h,245mw #p opt=(calcfc,ts) b3lyp/lanl2dz scf=(maxcycle=600) test MaxDisk=1960MW ...IS OK ? -- Carlos Pereira da Silva http://Carlosps.110mb.com carlosps1985:+:gmail.com (86)99223852 --0016368e2b7c5d46a40472720c69 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: base64 PGRpdj5IRUxQLU1FIFBMRUFTRS4uLjwvZGl2Pgo8ZGl2PqA8L2Rpdj4KPGRpdj48YnI+PHN0cm9u Zz48Zm9udCBzaXplPSI0IiBmYWNlPSJhcmlhbCBibGFjayxzYW5zLXNlcmlmIj5FUlJPUiBERVRB SUxTIDwvZm9udD48L3N0cm9uZz48YnI+PGJyPj09PT09PT09PT09PT09PT09PT09PT09PT09PT09 PT09PT09PT09PT09PT09PT09PT09PT09PT09PT09PT09PT09PT09PTxicj48c3Ryb25nPjxlbT5J TlBVVDwvZW0+PC9zdHJvbmc+PGJyPj09PT09PT09PT09PT09PT09PT09PT09PT09PT09PT09PT09 PT09PT09PT09PT09PT09PT09PT09PT09PT09PT09PT09PTwvZGl2PgoKCjxkaXY+JWNoaz1DOlxE b2N1bWVudHMgYW5kIFNldHRpbmdzXEdhdXNzaWFuXERlc2t0b3BcRVRcM2ItUVNUMi1FTUlOLmNo azxicj4lbWVtPTkwMG1iPGJyPiVucHJvYz0xPGJyPiNwIG9wdD0oY2FsY2ZjLHRzKSByYjNseXAv bGFubDJkeiBnZW9tPWNvbm5lY3Rpdml0eSBzY2Y9bWF4Y3ljbGU9NDUwIHRlc3Q8L2Rpdj4KPGRp dj4uLi48L2Rpdj4KPGRpdj49PT09PT09PT09PT09PT09PT09PT09PT09PT09PT09PT09PT09PT09 PT09PT09PT09PT09PT09PT09PT09PT09PT09PT08YnI+PGVtPjxzdHJvbmc+V0lORE9XIElOIFdJ TiBYUDwvc3Ryb25nPjwvZW0+PGJyPj09PT09PT09PT09PT09PT09PT09PT09PT09PT09PT09PT09 PT09PT09PT09PT09PT09PT09PT09PT09PT09PT09PT09PTwvZGl2Pgo8ZGl2PqA8L2Rpdj4KPGRp dj5TZXZlcmUgRXJyb3IgTWVzc2FnZSAjIDIwNzA8L2Rpdj4KPGRpdj5UaGUgcHJvY2Vzc2luZyBv ZiB0aGUgbGFzdCBsaW5rIGVuZGVkIGFibm9ybWFsbHkuPGJyPkFsbCBwcm9jZXNzaW5nIGhhcyBi ZWVuIGFib3J0ZWQuPC9kaXY+CjxkaXY+oDwvZGl2Pgo8ZGl2Pj09PT09PT09PT09PT09PT09PT09 PT09PT09PT09PT09PT09PT09PT09PT09PT09PT09PT09PT09PT09PT09PT09PT09PTxicj48ZW0+ PHN0cm9uZz5PVVRQVVQ8L3N0cm9uZz48L2VtPjxicj49PT09PT09PT09PT09PT09PT09PT09PT09 PT09PT09PT09PT09PT09PT09PT09PT09PT09PT09PT09PT09PT09PT09PT08L2Rpdj4KPGRpdj5F VkVSWSBXT1JEIFRIQVQgWU9VIFdSSVRFIElTIEEgQkxPVyBUSEFUIFNNSVRFUyBUSEUgREVWSUwu PGJyPqCgoKAgLS0gU1QuIEJFUk5BUkQgT0YgQ0xBSVJWQVVYPGJyPqBFcnJvciB0ZXJtaW5hdGlv biByZXF1ZXN0IHByb2Nlc3NlZCBieSBsaW5rIDk5OTkuPGJyPqBFcnJvciB0ZXJtaW5hdGlvbiB2 aWEgTG5rMWUgaW4gQzpcRzAzV1xsOTk5OS5leGUgYXQgTW9uIEF1ZyAzMSAwODoyNzozMiAyMDA5 Ljxicj4KoEpvYiBjcHUgdGltZTqgIDAgZGF5c6AgNyBob3VycyA1NyBtaW51dGVzIDM1LjAgc2Vj b25kcy48YnI+oEZpbGUgbGVuZ3RocyAoTUJ5dGVzKTqgIFJXRj2goKAgNjA1IEludD2goKCgoCAw IEQyRT2goKCgoCAwIENoaz2goKCgIDE2IFNjcj2goKCgoCAxPGJyPj09PT09PT09PT09PT09PT09 PT09PT09PT09PT09PT09PT09PT09PT09PT09PT09PT09PT09PT09PT09PT09PT09PT09PTxicj4K CjwvZGl2Pgo8ZGl2PqA8L2Rpdj4KPGRpdj48YnI+PGZvbnQgc2l6ZT0iNCIgZmFjZT0iYXJpYWwg YmxhY2ssc2Fucy1zZXJpZiI+Tk9XIEkmIzM5O0FNIFRFU1RJTkcgV0lUSC4uLjwvZm9udD48YnI+ PGJyPiVjaGs9QzpcRG9jdW1lbnRzIGFuZCBTZXR0aW5nc1xHYXVzc2lhblxEZXNrdG9wXEVUXDNi LVFTVDItRU1JTi5jaGs8YnI+JW1lbT05MDBtYjxicj4lcndmPWEsMjQ1bXcsYiwyNDVtdyxjLDI0 NW13LGQsMjQ1bXcsZSwyNDVtdyxmLDI0NW13LGcsMjQ1bXcsaCwyNDVtdzxicj4KI3Agb3B0PShj YWxjZmMsdHMpIGIzbHlwL2xhbmwyZHogc2NmPShtYXhjeWNsZT02MDApIHRlc3QgTWF4RGlzaz0x OTYwTVc8YnI+PC9kaXY+PGJyPjxmb250IHNpemU9IjQiIGZhY2U9ImFyaWFsIGJsYWNrLHNhbnMt c2VyaWYiPi4uLklTIE9LID88L2ZvbnQ+PGJyPjxicj4tLSA8YnI+Q2FybG9zIFBlcmVpcmEgZGEg U2lsdmE8YnI+PGEgaHJlZj0iaHR0cDovL0Nhcmxvc3BzLjExMG1iLmNvbSI+aHR0cDovL0Nhcmxv c3BzLjExMG1iLmNvbTwvYT48YnI+CjxhIGhyZWY9Im1haWx0bzpjYXJsb3NwczE5ODVAZ21haWwu Y29tIj5jYXJsb3NwczE5ODVAZ21haWwuY29tPC9hPjxicj4oODYpOTkyMjM4NTI8YnI+Cg== --0016368e2b7c5d46a40472720c69-- From owner-chemistry@ccl.net Mon Aug 31 14:05:01 2009 From: "Ol Ga eurisco1]*[pochta.ru" To: CCL Subject: CCL:G: ERROR TRANSITION STATE CALCULATION Message-Id: <-40130-090831140157-12673-rzrP7fV738CrcikYzZXUPg]![server.ccl.net> X-Original-From: "Ol Ga" Date: Mon, 31 Aug 2009 14:01:53 -0400 Sent to CCL by: "Ol Ga" [eurisco1() pochta.ru] Dear Carlos Pereira da Silva, It is better to use the following input section %chk=C:\Documents and Settings\Gaussian\Desktop\ET\3b-QST2-EMIN.chk %mem=900mb %nproc=1 #p opt=(calcfc,ts,maxcycle=100,gdiis,noeigen) rb3lyp/lanl2dz #geom=connectivity scf(xqc,maxcycle=450) Sincerely, Ol Ga PS: geom=connectivity with connectivity data after coordinates is not required for DFT calculations ************************** HELP-ME PLEASE... ERROR DETAILS ===================================================================== INPUT ===================================================================== %chk=C:\Documents and Settings\Gaussian\Desktop\ET\3b-QST2-EMIN.chk %mem=900mb %nproc=1 #p opt=(calcfc,ts) rb3lyp/lanl2dz geom=connectivity scf=maxcycle=450 test .. ===================================================================== WINDOW IN WIN XP ===================================================================== Severe Error Message # 2070 The processing of the last link ended abnormally. All processing has been aborted. ===================================================================== OUTPUT ===================================================================== EVERY WORD THAT YOU WRITE IS A BLOW THAT SMITES THE DEVIL. -- ST. BERNARD OF CLAIRVAUX Error termination request processed by link 9999. Error termination via Lnk1e in C:\G03W\l9999.exe at Mon Aug 31 08:27:32 2009. Job cpu time: 0 days 7 hours 57 minutes 35.0 seconds. File lengths (MBytes): RWF= 605 Int= 0 D2E= 0 Chk= 16 Scr= 1 ===================================================================== NOW I'AM TESTING WITH... %chk=C:\Documents and Settings\Gaussian\Desktop\ET\3b-QST2-EMIN.chk %mem=900mb %rwf=a,245mw,b,245mw,c,245mw,d,245mw,e,245mw,f,245mw,g,245mw,h,245mw #p opt=(calcfc,ts) b3lyp/lanl2dz scf=(maxcycle=600) test MaxDisk=1960MW ..IS OK ? -- Carlos Pereira da Silva http://Carlosps.110mb.com carlosps1985|a|gmail.com (86)99223852 From owner-chemistry@ccl.net Mon Aug 31 14:51:01 2009 From: "Bahareh honarparvar bahareh_honarparvar_._yahoo.com" To: CCL Subject: CCL:G: ERROR TRANSITION STATE CALCULATION Message-Id: <-40131-090831142016-19919-kEJd5ZsaOPQsBwoekLX4eg++server.ccl.net> X-Original-From: Bahareh honarparvar Content-Type: multipart/alternative; boundary="0-1565798913-1251739199=:53717" Date: Mon, 31 Aug 2009 10:19:59 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: Bahareh honarparvar [bahareh_honarparvar.(~).yahoo.com] --0-1565798913-1251739199=:53717 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Dear Carlos , for error 1999=A0 you have to take the final standard orientation from your= output and replace with molecular specification and run your calculation. Regards Bahareh --- On Mon, 8/31/09, Carlos Pereira carlosps1985,,gmail.com wrote: > From: Carlos Pereira carlosps1985,,gmail.com Subject: CCL:G: ERROR TRANSITION STATE CALCULATION To: "Honarparvar, Honarparvar " Date: Monday, August 31, 2009, 8:24 PM HELP-ME PLEASE...=0A =0A ERROR DETAILS=20 =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D INPUT =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=0A=0A=0A%chk=3DC:= \Documents and Settings\Gaussian\Desktop\ET\3b-QST2-EMIN.chk %mem=3D900mb %nproc=3D1 #p opt=3D(calcfc,ts) rb3lyp/lanl2dz geom=3Dconnectivity scf=3Dmaxcycle=3D45= 0 test=0A...=0A=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D WINDOW IN WIN XP =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=0A =0ASevere Erro= r Message # 2070=0AThe processing of the last link ended abnormally. All processing has been aborted.=0A =0A=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D OUTPUT =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=0AEVERY WORD THAT= YOU WRITE IS A BLOW THAT SMITES THE DEVIL. -- ST. BERNARD OF CLAIRVAUX Error termination request processed by link 9999. Error termination via Lnk1e in C:\G03W\l9999.exe at Mon Aug 31 08:27:32 20= 09. =0A Job cpu time: 0 days 7 hours 57 minutes 35.0 seconds. File lengths (MBytes): RWF=3D 605 Int=3D 0 D2E=3D 0 Chk=3D = 16 Scr=3D 1 =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D =0A=0A=0A =0A NOW I'AM TESTING WITH... %chk=3DC:\Documents and Settings\Gaussian\Desktop\ET\3b-QST2-EMIN.chk %mem=3D900mb %rwf=3Da,245mw,b,245mw,c,245mw,d,245mw,e,245mw,f,245mw,g,245mw,h,245mw =0A#p opt=3D(calcfc,ts) b3lyp/lanl2dz scf=3D(maxcycle=3D600) test MaxDisk= =3D1960MW ...IS OK ? --=20 Carlos Pereira da Silva http://Carlosps.110mb.com =0Acarlosps1985(~)gmail.com (86)99223852 =0A=0A=0A=0A --0-1565798913-1251739199=:53717 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable
Dear Carlos ,
for error 1999  you have to take= the final standard orientation from your output and replace with molecular= specification and run your calculation.
Regards
Bahareh
--- On Mon, 8/31/09, Carlos Pereira carlosps1985,,gmail.com <own= er-chemistry(~)ccl.net> wrote:

Fro= m: Carlos Pereira carlosps1985,,gmail.com <owner-chemistry(~)ccl.net>Subject: CCL:G: ERROR TRANSITION STATE CALCULATION
To: "Honarparvar, H= onarparvar " <bahareh_honarparvar(~)yahoo.com>
Date: Monday, August 31= , 2009, 8:24 PM

HELP-ME PLEASE...=0A
=0A

ERROR DETAILS

=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
INPUT
=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
=0A=0A=0A
%= chk=3DC:\Documents and Settings\Gaussian\Desktop\ET\3b-QST2-EMIN.chk
%me= m=3D900mb
%nproc=3D1
#p opt=3D(calcfc,ts) rb3lyp/lanl2dz geom=3Dconne= ctivity scf=3Dmaxcycle=3D450 test
=0A
...
=0A
=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
WINDOW IN W= IN XP
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D
=0A
=0A
Severe Error Message # 2070
=0AThe processing of the last link ended abnormally.
All processing has be= en aborted.
=0A
=0A
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D
OUTPUT
=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
=0A
EVERY WORD TH= AT YOU WRITE IS A BLOW THAT SMITES THE DEVIL.
-- ST. BERNARD OF CLA= IRVAUX
Error termination request processed by link 9999.
Error term= ination via Lnk1e in C:\G03W\l9999.exe at Mon Aug 31 08:27:32 2009.
=0A = Job cpu time: 0 days 7 hours 57 minutes 35.0 seconds.
File lengths (M= Bytes): RWF=3D 605 Int=3D 0 D2E=3D 0 Chk=3D 16 Scr=3D = 1
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
=0A= =0A
=0A
=0A

NOW I'AM TESTING WITH...

%chk=3DC:\Documents and Se= ttings\Gaussian\Desktop\ET\3b-QST2-EMIN.chk
%mem=3D900mb
%rwf=3Da,245= mw,b,245mw,c,245mw,d,245mw,e,245mw,f,245mw,g,245mw,h,245mw
=0A#p opt=3D(= calcfc,ts) b3lyp/lanl2dz scf=3D(maxcycle=3D600) test MaxDisk=3D1960MW

...IS OK ?<= br>
--
Carlos Pereira da Silva
http://Carlosps.110mb.com
=0A= carlosps1985(~)gmail.co= m
(86)99223852
=0A

=0A=0A= --0-1565798913-1251739199=:53717-- From owner-chemistry@ccl.net Mon Aug 31 15:22:01 2009 From: "Marcel Swart marcel.swart{}icrea.es" To: CCL Subject: CCL: Vibrational Frequencies Mn(III) (CN)_6 hi spin -thoughts? Message-Id: <-40132-090831151950-24146-zfr6i50Ech0EWm5iQn4bbA*server.ccl.net> X-Original-From: Marcel Swart Content-Disposition: inline Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=ISO-8859-1; DelSp="Yes"; format="flowed" Date: Mon, 31 Aug 2009 21:16:00 +0200 MIME-Version: 1.0 Sent to CCL by: Marcel Swart [marcel.swart%x%icrea.es] Did you use the SCANFREQ to do a scan of these small imaginary freqs ? In this way you could see if they are real or spurious. I.e. restart from the previous t21 with the analytical Hessian, and add to your input: ScanFreq -100 0 This will do a scan of those 5 freqs, and determine if the energy goes up (minimum) or down (ts) along the normal mode. M. Quoting "Gustavo Mercier gamercier * yahoo.com" : > Hi! > > I am testing a method to compute redox potential. It requires doing =20 > some thermochemistry. For this I compute the frequency spectrum, etc. > > However, in spite of multiple efforts, I keep getting 5 negative =20 > frequencies. This would suggest that I am in some saddle point and =20 > not a true minimum. They range from -50 to -20 cm-1. > > I've done the following without much differences in the results: > > Program: ADF 2008 > Basis Sets: TZP and TZ2P > Functional: OPBE > Integration accuracy: 5 and 6 > Geometry optimization: Energy: 10-3 (default) and 10-4 ; gradient =20 > 10-3 (default) and 10-4 > Symmetry: No symmetry; Oh symmetry > Frequencies: Analytical > SCF Convergence: default > > BTW: =3D 7.86 (expect 7.85) > > Any > thoughts on how to reach the minimum? The output of the program states > that frequencies close to zero are not printed, so I am not willing to > dimiss them, yet. I've also viewed them and they do not correspond to > translations or rotations of the whole complex. They correspond to > stretching along the Mn-C bonds. > > Thanks for your help! > -- > Gustavo A. Mercier, Jr. MD,PhD > Boston Medical Center - Radiology > Chief of Molecular Imaging and Nuclear Medicine > Gustavo.Mercier.:.bmc.org > gamercier.:.yahoo.com > gumercie.:.bu.edu > cell: 469-396-6750; beeper: 3695 > work: 617-414-6457, 617- 414-6440, 617-638-6610 > fax: 617-414-4659 =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D dr. Marcel Swart ICREA researcher at Institut de Qu=EDmica Computacional Universitat de Girona Parc Cient=EDfic i Tecnol=F2gic Edifici Jaume Casademont (despatx A-27) Pic de Peguera 15 17003 Girona Catalunya (Spain) tel +34-972-183240 fax +34-972-183241 e-mail marcel.swart,+,icrea.es marcel.swart,+,udg.edu web http://www.icrea.cat/Web/ScientificForm.aspx?key=3D372 http://iqc.udg.edu/~marcel =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D From owner-chemistry@ccl.net Mon Aug 31 16:26:00 2009 From: "Carlos Pereira carlosps1985]^[gmail.com" To: CCL Subject: CCL:G: ERROR TRANSITION STATE CALCULATION Message-Id: <-40133-090831162153-2416-a7qgesNppDYIfVI6l9LpTA:server.ccl.net> X-Original-From: Carlos Pereira Content-Type: multipart/alternative; boundary=001636ed67760ac756047275c82b Date: Mon, 31 Aug 2009 17:21:39 -0300 MIME-Version: 1.0 Sent to CCL by: Carlos Pereira [carlosps1985_-_gmail.com] --001636ed67760ac756047275c82b Content-Type: text/plain; charset=ISO-8859-1 Hello Eurisco. you can detail the commands? - gdiis - noeigen - xqc THANKs 2009/8/31 Ol Ga eurisco1]*[pochta.ru > > Sent to CCL by: "Ol Ga" [eurisco1() pochta.ru] > Dear Carlos Pereira da Silva, > > It is better to use the following input section > %chk=C:\Documents and Settings\Gaussian\Desktop\ET\3b-QST2-EMIN.chk > %mem=900mb > %nproc=1 > #p opt=(calcfc,ts,maxcycle=100,gdiis,noeigen) rb3lyp/lanl2dz > #geom=connectivity scf(xqc,maxcycle=450) > > > > Sincerely, > > Ol Ga > > > PS: geom=connectivity with connectivity data after coordinates is not > required for DFT calculations > > > > ************************** > HELP-ME PLEASE... > > > ERROR DETAILS > > ===================================================================== > INPUT > ===================================================================== > %chk=C:\Documents and Settings\Gaussian\Desktop\ET\3b-QST2-EMIN.chk > %mem=900mb > %nproc=1 > #p opt=(calcfc,ts) rb3lyp/lanl2dz geom=connectivity scf=maxcycle=450 test > .. > ===================================================================== > WINDOW IN WIN XP > ===================================================================== > > Severe Error Message # 2070 > The processing of the last link ended abnormally. > All processing has been aborted. > > ===================================================================== > OUTPUT > ===================================================================== > EVERY WORD THAT YOU WRITE IS A BLOW THAT SMITES THE DEVIL. > -- ST. BERNARD OF CLAIRVAUX > Error termination request processed by link 9999. > Error termination via Lnk1e in C:\G03W\l9999.exe at Mon Aug 31 08:27:32 > 2009. > Job cpu time: 0 days 7 hours 57 minutes 35.0 seconds. > File lengths (MBytes): RWF= 605 Int= 0 D2E= 0 Chk= 16 > Scr= 1 > ===================================================================== > > > NOW I'AM TESTING WITH... > > %chk=C:\Documents and Settings\Gaussian\Desktop\ET\3b-QST2-EMIN.chk > %mem=900mb > %rwf=a,245mw,b,245mw,c,245mw,d,245mw,e,245mw,f,245mw,g,245mw,h,245mw > #p opt=(calcfc,ts) b3lyp/lanl2dz scf=(maxcycle=600) test MaxDisk=1960MW > > ..IS OK ? > > -- > Carlos Pereira da Silva > http://Carlosps.110mb.com > carlosps1985,+,gmail.com > (86)99223852> > > -- Carlos Pereira da Silva http://Carlosps.110mb.com carlosps1985~~gmail.com (86)99223852 --001636ed67760ac756047275c82b Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable =A0Hello Eurisco.

you=20 can detail the commands?

- gdiis
- noeigen
- xqc

THANKs=






2009/8/31 Ol G= a eurisco1]*[pochta.ru &= lt;owner-chemistry~~ccl.net&g= t;

Sent to CCL by: "Ol =A0Ga" [eurisco1() pochta.ru]
Dear Carlos Pereira da Silva,

It is better to use the following input section
%chk=3DC:\Documents and Settings\Gaussian\Desktop\ET\3b-Q= ST2-EMIN.chk
%mem=3D900mb
%nproc=3D1
#p opt=3D(calcfc,ts,maxcycle=3D100,gdiis,noeigen) rb3lyp/lanl2dz #geo= m=3Dconnectivity scf(xqc,maxcycle=3D450)



Sincerely,

Ol Ga


PS: geom=3Dconnectivity with connectivity data after coordinates is not req= uired for DFT calculations



**************************
HELP-ME PLEASE...


ERROR DETAILS

=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
INPUT
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
%chk=3DC:\Documents and Settings\Gaussian\Desktop\ET\3b-QST2-EMIN.chk
%mem=3D900mb
%nproc=3D1
#p opt=3D(calcfc,ts) rb3lyp/lanl2dz geom=3Dconnectivity scf=3Dmaxcycle=3D45= 0 test
..
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
WINDOW IN WIN XP
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D

Severe Error Message # 2070
The processing of the last link ended abnormally.
All processing has been aborted.

=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
OUTPUT
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
EVERY WORD THAT YOU WRITE IS A BLOW THAT SMITES THE DEVIL.
=A0 =A0 -- ST. BERNARD OF CLAIRVAUX
=A0Error termination request processed by link 9999.
=A0Error termination via Lnk1e in C:\G03W\l9999.exe at Mon Aug 31 08:27:32 = 2009.
=A0Job cpu time: =A00 days =A07 hours 57 minutes 35.0 seconds.
=A0File lengths (MBytes): =A0RWF=3D =A0 =A0605 Int=3D =A0 =A0 =A00 D2E=3D = =A0 =A0 =A00 Chk=3D =A0 =A0 16 Scr=3D =A0 =A0 =A01
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D


NOW I'AM TESTING WITH...

%chk=3DC:\Documents and Settings\Gaussian\Desktop\ET\3b-QST2-EMIN.chk
%mem=3D900mb
%rwf=3Da,245mw,b,245mw,c,245mw,d,245mw,e,245mw,f,245mw,g,245mw,h,245mw
=A0#p opt=3D(calcfc,ts) b3lyp/lanl2dz scf=3D(maxcycle=3D600) test MaxDisk= =3D1960MW

..IS OK ?

--
Carlos Pereira da Silva
http://Carlosps.110= mb.com
carlosps1985,+,gmail.com=
(86)99223852



-=3D This is automatically added to each message by the mailing= script =3D-
E-mail to subscribers: CHEMISTRY~~ccl.n= et or use:
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--
Carlos Pereira da Silva=
http://Carlosps.110mb.com
= carlosps1985~~gmail.com
(86= )99223852
--001636ed67760ac756047275c82b-- From owner-chemistry@ccl.net Mon Aug 31 22:40:01 2009 From: "Victor B. Oyeyemi voyeyemi##princeton.edu" To: CCL Subject: CCL: Counterpoint Method For Bond Energy in Molcas Message-Id: <-40134-090831164545-13469-3m8AiSjCiSy584UCtvCixg{}server.ccl.net> X-Original-From: "Victor B. Oyeyemi" Content-Type: multipart/alternative; boundary=000e0cd405827a02f60472761d2d Date: Mon, 31 Aug 2009 16:45:13 -0400 MIME-Version: 1.0 Sent to CCL by: "Victor B. Oyeyemi" [voyeyemi%princeton.edu] --000e0cd405827a02f60472761d2d Content-Type: text/plain; charset=ISO-8859-1 I am trying to do a bond dissociation calculation using the counterpoise method with MOLCAS 7.2. This would involve doing a direct difference of three single point energy calculations on z matrices, e.g., for breaking a C1-H2 bond ---composite system: CH4-- C1 H2 1 1.089000 H3 1 1.089000 2 109.4710 H4 1 1.089000 2 109.4710 3 120.0000 H5 1 1.089000 2 109.4710 3 -120.0000 and using X as ghost atoms, --subsystem A -- C1 X2 1 1.089000 H3 1 1.089000 2 109.4710 H4 1 1.089000 2 109.4710 3 120.0000 H5 1 1.089000 2 109.4710 3 -120.0000 --subsystem B -- X1 H2 1 1.089000 X3 1 1.089000 2 109.4710 X4 1 1.089000 2 109.4710 3 120.0000 X5 1 1.089000 2 109.4710 3 -120.0000 My Question: How do I make sure the ghost atoms have the correct bases sets? That is the same atomic bases that is used in the composite system. Specifically I want to describe them with the 6-31Gpp set. Or maybe there is a better approach for computing bond dissociation energies? Thanks for your help. Victor. --000e0cd405827a02f60472761d2d Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable

I am trying to do a bond dissociation calculation using the counterpoise method with MOLCAS 7.2. This would involve doing a direct diff= erence of three single point energy calculations on z matrices, e.g., for breaking a C1-H2 bond

---composite system: CH4--
C1
H2 1 1.08= 9000
H3 1 1.089000 2 109.4710
H4 1 1.089000 2 109.4710 3 12= 0.0000
H5 1 1.089000 2 109.4710 3 -120.0000

and using X as gh= ost atoms,

--subsystem A --
C1
X2 1 1.089000
H3 1 1.089000 2 109= .4710
H4 1 1.089000 2 109.4710 3 120.0000
H5 1 1.089000 2 1= 09.4710 3 -120.0000

--subsystem B --
X1
H2 1 1.089000
X3 1 1.089000 2 109.4710
X4 1 1.089000 2 109.4710 3 120.0000X5 1 1.089000 2 109.4710 3 -120.0000

My Question: How do I make sure the ghost atoms have the correct bases sets?=A0 That is the same atomic bases that is used in the composite system= . Specifically I want to describe them with the 6-31Gpp set.

Or maybe= there is a better approach for computing bond dissociation energies?

Thanks for your help.

Victor.

--000e0cd405827a02f60472761d2d--