From owner-chemistry@ccl.net Thu Jan 27 03:45:01 2011 From: "Jean Jules FIFEN julesfifen+/-gmail.com" To: CCL Subject: CCL:G: Gaussian question Message-Id: <-43775-110127033709-7689-UNz+KR17sMLIntVQnihedw() server.ccl.net> X-Original-From: Jean Jules FIFEN Content-Type: multipart/alternative; boundary=00163630f51900c9ed049acfda7f Date: Thu, 27 Jan 2011 09:36:52 +0100 MIME-Version: 1.0 Sent to CCL by: Jean Jules FIFEN [julesfifen.**.gmail.com] --00163630f51900c9ed049acfda7f Content-Type: text/plain; charset=ISO-8859-1 Dear John, In my knowledge, I think conduct computations in such ways could not be appropriate. Indeeed, MP2 is an ab-initio method whereas B3lyp is not and, results derive from it would depend at once on the functional and on the basis set.Futhermore, it could seem that ab-initio method are not well correlated with pople basis sets. However, in rare situations were experimental data are unavailable, such computations could be considered using the possible higher ab-initio method with the possible higher basis set (not Pople basis set if you need to compare with DFT method). Best regards, On 25 January 2011 20:42, Tijesunimi John Odebode tijesunimi=yahoo.com < owner-chemistry**ccl.net> wrote: > > Sent to CCL by: "Tijesunimi John Odebode" [tijesunimi:-:yahoo.com] > Hello all, > > I was wondering if I could get an answer to this question: > > I did a geometry optimization of a compound using Gaussian(b3lyp/6-31G(d)). > I found the HOMO and LUMO energy and calculated the energy gap. I then > decided to do an MP2 single point calculation on the same compound to > determine the HOMO and LUMO energy gap. The energy gap for the single point > MP2 calculation was 3.49eV more than that for the b3lyp. Is this normal? Or > do you think there is a problem somewhere? Has anybody carried out such > calculations? Thanks a lot for your anticipated response.> > > -- J. Jules. --00163630f51900c9ed049acfda7f Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable
Dear John,
In my knowledge, I think conduct computation= s in such ways could not be appropriate. Indeeed, MP2 is an ab-initio metho= d whereas B3lyp is not and, results derive from it would depend at once on = the functional and on the basis set.Futhermore, it could seem that ab-initi= o method are not well correlated with pople basis sets. However, in rare si= tuations were experimental data are unavailable, such computations could be= considered using the possible higher ab-initio method with the possible hi= gher basis set (not Pople basis set if you need to compare with DFT method)= .

Best regards,

On 25 January 2011 20:4= 2, Tijesunimi John Odebode tijesunimi=3Dyahoo.= com <ow= ner-chemistry**ccl.net> wrote:

Sent to CCL by: "Tijesunimi John Odebode" [tijesunimi:-:yahoo.com]
Hello all,

I was wondering if I could get an answer to this question:

I did a geometry optimization of a compound using Gaussian(b3lyp/6-31G(d)).= I found the HOMO and LUMO energy and calculated the energy gap. I then dec= ided to do an MP2 single point calculation on the same compound to determin= e the HOMO and LUMO energy gap. The energy gap for the single point MP2 cal= culation was 3.49eV =A0more than that for the b3lyp. Is this normal? Or do = you think there is a problem somewhere? Has anybody carried out such calcul= ations? Thanks a lot for your anticipated response.



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J. Jul= es.

--00163630f51900c9ed049acfda7f-- From owner-chemistry@ccl.net Thu Jan 27 04:20:00 2011 From: "Jean Jules FIFEN julesfifen|*|gmail.com" To: CCL Subject: CCL: Error on otpmization Message-Id: <-43776-110127040451-23000-86bvzYRoYhmsXSFpBL7WVQ]-[server.ccl.net> X-Original-From: Jean Jules FIFEN Content-Type: multipart/alternative; boundary=000e0cd3aa9a111215049ad03dbd Date: Thu, 27 Jan 2011 10:04:35 +0100 MIME-Version: 1.0 Sent to CCL by: Jean Jules FIFEN [julesfifen*gmail.com] --000e0cd3aa9a111215049ad03dbd Content-Type: text/plain; charset=ISO-8859-1 Regarding your input file, if the previous suggestion does not solve the problem, rebuilt your input file removing the connectivity appearing later in the file (after geometry specification). Best regards, On 26 January 2011 16:38, Guilherme Luis Cordeiro guilhermecord!=!gmail.com wrote: > > Sent to CCL by: "Guilherme Luis Cordeiro" [guilhermecord*gmail.com] > Mr. Close, > > Here it goes my input file. I am still having same problems. > > %mem=6MW > %nproc=1 > %chk=Quer.chk > > #T RHF/6-31+G(d,p) Opt Test > > Quercetin Optimization > > 0 1 > > C > C 1 B1 > C 2 B2 1 A1 > C 3 B3 2 A2 1 > D1 > C 4 B4 3 A3 2 > D2 > C 5 B5 4 A4 3 > D3 > O 1 B6 2 A5 3 > D4 > H 2 B7 1 A6 6 > D5 > O 3 B8 2 A7 1 > D6 > C 4 B9 3 A8 2 > D7 > O 5 B10 4 A9 3 > D8 > H 6 B11 5 A10 4 > D9 > C 10 B12 4 A11 3 > D10 > C 9 B13 3 A12 2 > D11 > O 10 B14 4 A13 3 > D12 > O 13 B15 10 A14 4 > D13 > C 14 B16 9 A15 3 > D14 > C 17 B17 14 A16 9 > D15 > C 18 B18 17 A17 14 > D16 > C 19 B19 18 A18 17 > D17 > C 20 B20 19 A19 18 > D18 > C 17 B21 14 A20 9 > D19 > H 18 B22 17 A21 14 > D20 > O 19 B23 18 A22 17 > D21 > O 20 B24 19 A23 18 > D22 > H 21 B25 20 A24 19 > D23 > H 22 B26 17 A25 14 > D24 > H 1 B27 2 A26 3 > D25 > H 5 B28 4 A27 3 > D26 > H 19 B29 18 A28 17 > D27 > H 20 B30 19 A29 18 > D28 > H 13 B31 10 A30 4 > D29 > > B1 1.372801 > B2 1.422011 > B3 1.418868 > B4 1.421719 > B5 1.373340 > B6 1.430000 > B7 1.100332 > B8 1.422034 > B9 1.422083 > B10 1.430000 > B11 1.099953 > B12 1.372861 > B13 1.372941 > B14 1.430000 > B15 1.430000 > B16 1.540000 > B17 1.395160 > B18 1.394712 > B19 1.395427 > B20 1.394825 > B21 1.394829 > B22 1.099655 > B23 1.430000 > B24 1.430000 > B25 1.099761 > B26 1.099604 > B27 1.970203 > B28 1.970203 > B29 1.970203 > B30 1.970203 > B31 2.083099 > A1 120.509949 > A2 119.095898 > A3 119.210326 > A4 120.455910 > A5 120.647682 > A6 120.883197 > A7 121.700364 > A8 119.059634 > A9 118.644142 > A10 120.645654 > A11 120.549051 > A12 120.496771 > A13 118.591323 > A14 120.649172 > A15 120.685041 > A16 119.997223 > A17 120.008632 > A18 119.994165 > A19 119.993992 > A20 120.004320 > A21 119.980770 > A22 120.012795 > A23 119.981142 > A24 120.011343 > A25 120.007997 > A26 93.299763 > A27 91.296223 > A28 147.360712 > A29 147.329037 > A30 97.126654 > D1 0.017099 > D2 -0.009558 > D3 -0.004037 > D4 179.995156 > D5 -179.997141 > D6 -179.987545 > D7 179.994687 > D8 -179.987828 > D9 -179.999030 > D10 0.001446 > D11 -179.999529 > D12 179.998375 > D13 179.983869 > D14 179.998729 > D15 -0.038425 > D16 -179.972926 > D17 -0.056843 > D18 0.034114 > D19 179.956300 > D20 -0.052026 > D21 179.961852 > D22 -179.996436 > D23 -179.999514 > D24 -0.005550 > D25 179.995156 > D26 -179.991131 > D27 179.977135 > D28 179.950703 > D29 179.978543 > > 1 2 1.5 6 1.5 7 1.0 > 2 3 1.5 8 1.0 > 3 4 1.5 9 1.5 > 4 5 1.5 10 1.5 > 5 6 1.5 11 1.0 > 6 12 1.0 > 7 28 1.0 > 8 > 9 14 1.5 > 10 13 1.5 15 1.0 > 11 29 1.0 > 12 > 13 14 1.5 16 1.0 > 14 17 1.0 > 15 > 16 32 1.0 > 17 18 1.5 22 1.5 > 18 19 1.5 23 1.0 > 19 20 1.5 24 1.0 > 20 21 1.5 25 1.0 > 21 22 1.5 26 1.0 > 22 27 1.0 > 23 > 24 30 1.0 > 25 31 1.0 > 26 > 27 > 28 > 29 > 30 > 31 > 32> > > -- J. 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aXN0cnkvYW5ub3VuY2VtZW50cy9jb25mZXJlbmNlcy88L2E+PGJyPgo8YnI+ClNlYXJjaCBNZXNz YWdlczogPGEgaHJlZj0iaHR0cDovL3d3dy5jY2wubmV0L2NoZW1pc3RyeS9zZWFyY2hjY2wvaW5k ZXguc2h0bWwiIHRhcmdldD0iX2JsYW5rIj5odHRwOi8vd3d3LmNjbC5uZXQvY2hlbWlzdHJ5L3Nl YXJjaGNjbC9pbmRleC5zaHRtbDwvYT48YnI+Cjxicj4KSWYgeW91ciBtYWlsIGJvdW5jZXMgZnJv bSBDQ0wgd2l0aCA1LjcuMSBlcnJvciwgY2hlY2s6PGJyPgogoCCgIKA8YSBocmVmPSJodHRwOi8v d3d3LmNjbC5uZXQvc3BhbW1lcnMudHh0IiB0YXJnZXQ9Il9ibGFuayI+aHR0cDovL3d3dy5jY2wu bmV0L3NwYW1tZXJzLnR4dDwvYT48YnI+Cjxicj4KUlRGSTogPGEgaHJlZj0iaHR0cDovL3d3dy5j Y2wubmV0L2NoZW1pc3RyeS9hYm91dGNjbC9pbnN0cnVjdGlvbnMvIiB0YXJnZXQ9Il9ibGFuayI+ aHR0cDovL3d3dy5jY2wubmV0L2NoZW1pc3RyeS9hYm91dGNjbC9pbnN0cnVjdGlvbnMvPC9hPjxi cj4KPGJyPgo8YnI+CjwvYmxvY2txdW90ZT48L2Rpdj48YnI+PGJyIGNsZWFyPSJhbGwiPjxicj4t LSA8YnI+PGRpdiBkaXI9Imx0ciI+Si4gSnVsZXMuPC9kaXY+PGJyPgo8L2Rpdj4K --000e0cd3aa9a111215049ad03dbd-- From owner-chemistry@ccl.net Thu Jan 27 04:54:00 2011 From: "Jean Jules FIFEN julesfifen . gmail.com" To: CCL Subject: CCL:G: Gaussian Error Message-Id: <-43777-110127034425-25959-0BKa6iwLrIZUdI9fbSMW0A++server.ccl.net> X-Original-From: Jean Jules FIFEN Content-Type: multipart/alternative; boundary=0015175cba28056d51049acff44a Date: Thu, 27 Jan 2011 09:44:09 +0100 MIME-Version: 1.0 Sent to CCL by: Jean Jules FIFEN [julesfifen(!)gmail.com] --0015175cba28056d51049acff44a Content-Type: text/plain; charset=ISO-8859-1 Dear John, To provide a reliable answer to your question, I think you need first of all to specified: The RAM memory, the number of processors and the hard drive capacity of your computer. The number of electrons of your system. Best regards, On 25 January 2011 20:26, Tijesunimi John Odebode tijesunimi__yahoo.com < owner-chemistry**ccl.net> wrote: > > Sent to CCL by: "Tijesunimi John Odebode" [tijesunimi+*+yahoo.com] > Hello, > > I was wondering if anybody had an answer to my question. I am trying to > visualize the HOMO and LUMO of a compound on MOLDEN of which I ran gaussian > calculations on. I read an article online that says that for MOLDEN to find > all required information in the output file, I need to run a single point > calculation at the desired level of theory including the pop=full and > gfinput keywords. I entered the above in my input file and the following is > my input: > > %chk=Chlorin-1_b3lyp_go > %mem=23000mb > %nprocshared=8 > # b3lyp/6-31G(d) sp scf=tight pop=full gfinput maxdisk=50gb > > b3lyp geometry optimization using Gaussian > Chlorin-sp-1 > > The mem value in the run script is 23500mb and maxdisk=50gb. However, when > I run this job, an error message comes up which says: galloc: cannot > allocate memory. I tried increasing the memory on the run script to 24000mb > but I keep getting the message Requested node configuration unavailable. I > also tried leaving the memory on the run script as 23500mb and reducing the > %mem on the input file to 20000mb; however, I keep getting the same message > saying galloc: cannot allocate memory.' I do not know what the problem is. > Is there a problem with my input file or what else do you think I should do. > I am sorry if I did not do a good job explaining the problem; I am new to > this. Thanks a lot for your anticipated response. > > Tijesunimi Odebode> > > -- J. Jules. --0015175cba28056d51049acff44a Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable
Dear John,
To provide a reliable answer to your questio= n, I think you need first of all to specified:
The RAM memory, the numbe= r of processors and the hard drive capacity of your computer.
The number= of electrons of your system.

Best regards,

On 25 January 2011 20:2= 6, Tijesunimi John Odebode tijesun= imi__yahoo.com <owner-chemistry**ccl.net> wrote:

Sent to CCL by: "Tijesunimi John Odebode" [tijesunimi+*+yahoo.com]
Hello,

I was wondering if anybody had an answer to my question. I am trying to vis= ualize the HOMO and LUMO of a compound on MOLDEN of which I ran gaussian ca= lculations on. I read an article online that says that for MOLDEN to find a= ll required information in the output file, I need to run a single point ca= lculation at the desired level of theory including the pop=3Dfull and gfinp= ut keywords. I entered the above in my input file and the following is my i= nput:

%chk=3DChlorin-1_b3lyp_go
%mem=3D23000mb
%nprocshared=3D8
# b3lyp/6-31G(d) sp scf=3Dtight pop=3Dfull gfinput maxdisk=3D50gb

b3lyp geometry optimization using Gaussian
Chlorin-sp-1

The mem value in the run script is 23500mb and maxdisk=3D50gb. However, whe= n I run this job, an error message comes up which says: galloc: cannot allo= cate memory. I tried increasing the memory on the run script to 24000mb but= I keep getting the message Requested node configuration unavailable. I als= o tried leaving the memory on the run script as 23500mb and reducing the %m= em on the input file to 20000mb; however, I keep getting the same message s= aying galloc: cannot allocate memory.' =A0I do not know what the proble= m is. Is there a problem with my input file or what else do you think I sho= uld do. I am sorry if I did not do a good job explaining the problem; I am = new to this. Thanks a lot for your anticipated response.

Tijesunimi Odebode



-=3D This is automatically added to each message by the mailing script =3D-=
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--
J. Jul= es.

--0015175cba28056d51049acff44a-- From owner-chemistry@ccl.net Thu Jan 27 08:03:00 2011 From: "Yohann Moreau yohann.moreau(0)ujf-grenoble.fr" To: CCL Subject: CCL:G: Gaussian Error Message-Id: <-43778-110127063353-31944-P0GL1OO8xxROfCAbCpILZA|server.ccl.net> X-Original-From: Yohann Moreau Content-Disposition: inline Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1; DelSp="Yes"; format="flowed" Date: Thu, 27 Jan 2011 12:33:32 +0100 MIME-Version: 1.0 Sent to CCL by: Yohann Moreau [yohann.moreau*_*ujf-grenoble.fr] Hi, Just use the *three* following keywords : gfprint gfinput pop=regular Since you don't want to print out all the MO's, this will give the 5 higest occupied MO's and the 5 lowest virtual orbitals. regards, YM "Jean Jules FIFEN julesfifen . gmail.com" a écrit : > Dear John, > To provide a reliable answer to your question, I think you need first of all > to specified: > The RAM memory, the number of processors and the hard drive capacity of your > computer. > The number of electrons of your system. > > Best regards, > > On 25 January 2011 20:26, Tijesunimi John Odebode tijesunimi__yahoo.com < > owner-chemistry{=}ccl.net> wrote: > >> >> Sent to CCL by: "Tijesunimi John Odebode" [tijesunimi+*+yahoo.com] >> Hello, >> >> I was wondering if anybody had an answer to my question. I am trying to >> visualize the HOMO and LUMO of a compound on MOLDEN of which I ran gaussian >> calculations on. I read an article online that says that for MOLDEN to find >> all required information in the output file, I need to run a single point >> calculation at the desired level of theory including the pop=full and >> gfinput keywords. I entered the above in my input file and the following is >> my input: >> >> %chk=Chlorin-1_b3lyp_go >> %mem=23000mb >> %nprocshared=8 >> # b3lyp/6-31G(d) sp scf=tight pop=full gfinput maxdisk=50gb >> >> b3lyp geometry optimization using Gaussian >> Chlorin-sp-1 >> >> The mem value in the run script is 23500mb and maxdisk=50gb. However, when >> I run this job, an error message comes up which says: galloc: cannot >> allocate memory. I tried increasing the memory on the run script to 24000mb >> but I keep getting the message Requested node configuration unavailable. I >> also tried leaving the memory on the run script as 23500mb and reducing the >> %mem on the input file to 20000mb; however, I keep getting the same message >> saying galloc: cannot allocate memory.' I do not know what the problem is. >> Is there a problem with my input file or what else do you think I should do. >> I am sorry if I did not do a good job explaining the problem; I am new to >> this. Thanks a lot for your anticipated response. >> >> Tijesunimi Odebode> >> >> > > > -- > J. Jules. > -- Yohann Moreau iRTSV/LCBM CEA Grenoble 17 avenue des Martyrs 38 054 Grenoble Cedex 09 Tel. : (33) 4 38 78 29 62 Fax : (33) 4 38 78 54 87 From owner-chemistry@ccl.net Thu Jan 27 08:37:00 2011 From: "Mikael Johansson mikael.johansson-#-iki.fi" To: CCL Subject: CCL:G: Solving linear dependence in Gaussian with IOp(3/59) Message-Id: <-43779-110127081456-30342-PrnEnkXTJfOUWY3Jd7m4iA#server.ccl.net> X-Original-From: Mikael Johansson Content-Type: TEXT/PLAIN; charset=US-ASCII; format=flowed Date: Thu, 27 Jan 2011 15:14:33 +0200 (EET) MIME-Version: 1.0 Sent to CCL by: Mikael Johansson [mikael.johansson~!~iki.fi] Hello Ron and All! On Wed, 26 Jan 2011, Ron Bakus rbakus+*+chem.ucsb.edu wrote: > Sometimes in these large systems I encounter situations where there is > some near linear dependence and a resulting oscillation in the SCF with > no converegence. > The only reliable fix I have found is to use IOp(3/59) (threshold for > throwing away eigenvectors of S) and change it from the default 6 to > some lower number, usually 5 (I can see that this results in an extra 10 > or so [out of a 1000] basis sets being culled from the calculation). I > was hoping someone could detail some of the consequences and possible > pitfalls of changing the default value. Not Gaussian specific, as I don't know the details of its IOps: In general, there shouldn't be much of a problem with removing linearly dependent basis functions from the set, as the reason they are linearly dependent (in almost all cases, I believe) is that some other function describes practically the same parts of the density. As long as you are sure that the reason for non-convergence is linear dependency, you should be safe by throwing out some functions. But the reason for the convergence problems could of course be something else, and the "fix" of throwing out diffuse functions might just be a side-effect. One problem that you could end up with is if you are comparing energies, and then due to the culling of bf's end up with essentially a different basis set for different systems/geometries. You could check how serious this is by changing the threshold for discarding bf's for a similar system without convergence problems, and see how much the total energy differs between different settings. If I've missed something, I'm sure someone will comment :-) Have a nice day, Mikael J. http://www.iki.fi/~mpjohans/ From owner-chemistry@ccl.net Thu Jan 27 10:25:01 2011 From: "Jean Jules FIFEN julesfifen:+:gmail.com" To: CCL Subject: CCL:G: Error on optimization Message-Id: <-43780-110127040101-20480-BkHH/lMjD7Z4aERGWsahEg- -server.ccl.net> X-Original-From: Jean Jules FIFEN Content-Type: multipart/alternative; boundary=000e0cd3aa9a51dc03049ad02f2e Date: Thu, 27 Jan 2011 10:00:44 +0100 MIME-Version: 1.0 Sent to CCL by: Jean Jules FIFEN [julesfifen * gmail.com] --000e0cd3aa9a51dc03049ad02f2e Content-Type: text/plain; charset=ISO-8859-1 I think the problem is related to the previous failed job. Solving this require to be an administrator. Once you are, go into the folder C:\G98W\Scratch\ and delete all files inside. Thereafter, restart your job. Best regards, On 25 January 2011 16:14, Guilherme Luis Cordeiro guilhermecord(0)gmail.com wrote: > > Sent to CCL by: "Guilherme Luis Cordeiro" [guilhermecord^_^gmail.com] > Hi Mr. Farkas, > > I started Gaussian program through g98w executable. There are a couple of > things I want to comment about: > > 1st) a message of error like: > "Error message #2065 > Can't overwrite/remove file C:\G98W\Scratch\gxx-exec.dat" > > 2nd) following the message above comes another like: > "Severe error message #2070 > The processing of the last link ended abnormally. All processing has been > aborted." > > And the full output file is : > > Entering Link 1 = C:\G98W\l1.exe PID= 5844. > > Copyright (c) 1988,1990,1992,1993,1995,1998 Gaussian, Inc. > All Rights Reserved. > > This is part of the Gaussian(R) 98 program. It is based on > the Gaussian 94(TM) system (copyright 1995 Gaussian, Inc.), > the Gaussian 92(TM) system (copyright 1992 Gaussian, Inc.), > the Gaussian 90(TM) system (copyright 1990 Gaussian, Inc.), > the Gaussian 88(TM) system (copyright 1988 Gaussian, Inc.), > the Gaussian 86(TM) system (copyright 1986 Carnegie Mellon > University), and the Gaussian 82(TM) system (copyright 1983 > Carnegie Mellon University). Gaussian is a federally registered > trademark of Gaussian, Inc. > > This software contains proprietary and confidential information, > including trade secrets, belonging to Gaussian, Inc. > > This software is provided under written license and may be > used, copied, transmitted, or stored only in accord with that > written license. > > The following legend is applicable only to US Government > contracts under DFARS: > > RESTRICTED RIGHTS LEGEND > > Use, duplication or disclosure by the US Government is subject > to restrictions as set forth in subparagraph (c)(1)(ii) of the > Rights in Technical Data and Computer Software clause at DFARS > 252.227-7013. > > Gaussian, Inc. > Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA > > The following legend is applicable only to US Government > contracts under FAR: > > RESTRICTED RIGHTS LEGEND > > Use, reproduction and disclosure by the US Government is subject > to restrictions as set forth in subparagraph (c) of the > Commercial Computer Software - Restricted Rights clause at FAR > 52.227-19. > > Gaussian, Inc. > Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA > > > --------------------------------------------------------------- > Warning -- This program may not be used in any manner that > competes with the business of Gaussian, Inc. or will provide > assistance to any competitor of Gaussian, Inc. The licensee > of this program is prohibited from giving any competitor of > Gaussian, Inc. access to this program. By using this program, > the user acknowledges that Gaussian, Inc. is engaged in the > business of creating and licensing software in the field of > computational chemistry and represents and warrants to the > licensee that it is not a competitor of Gaussian, Inc. and that > it will not use this program in any manner prohibited above. > --------------------------------------------------------------- > > > Cite this work as: > Gaussian 98, Revision A.9, > M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, > M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery, Jr., > R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam, > A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi, > V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, > S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui, > K. Morokuma, D. K. Malick, A. D. Rabuck, K. Raghavachari, > J. B. Foresman, J. Cioslowski, J. V. Ortiz, A. G. Baboul, > B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, > R. Gomperts, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, > C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, > B. Johnson, W. Chen, M. W. Wong, J. L. Andres, C. Gonzalez, > M. Head-Gordon, E. S. Replogle, and J. A. Pople, > Gaussian, Inc., Pittsburgh PA, 1998. > > ********************************************* > Gaussian 98: x86-Win32-G98RevA.9 19-Apr-2000 > 25-Jan-2011 > ********************************************* > %mem=6MW > %nproc=1 > Will use up to 1 processors via shared memory. > %chk=Quer.chk > Default route: MaxDisk=2000MB > --------------------------- > #P RHF/6-31+G(d,p) Opt Test > --------------------------- > 1/18=20,38=1/1,3; > 2/9=110,17=6,18=5,40=1/2; > 3/5=1,6=6,7=111,11=1,25=1,30=1/1,2,3; > 4/7=1/1; > 5/5=2,38=4/2; > 6/7=2,8=2,9=2,10=2,28=1/1; > 7//1,2,3,16; > 1/18=20/3(1); > 99//99; > 2/9=110/2; > 3/5=1,6=6,7=111,11=1,25=1,30=1/1,2,3; > 4/5=5,7=1,16=2/1; > 5/5=2,38=4/2; > 7//1,2,3,16; > 1/18=20/3(-5); > 2/9=110/2; > 6/7=2,8=2,9=2,10=2,19=2,28=1/1; > 99/9=1/99; > Leave Link 1 at Tue Jan 25 12:07:57 2011, MaxMem= 6291456 cpu: 0.0 > open of exec.fil failed. > > Thanks.> > > -- J. Jules. --000e0cd3aa9a51dc03049ad02f2e Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable
I think the problem is related to the previous failed job.= Solving this=20 require to be an administrator. Once you are, go into the folder C:\G98W\Sc= ratch\ and delete all files inside. Thereafter, restart your job.

Be= st regards,


On 25 January 2011 16:14,= Guilherme Luis Cordeiro guilhermecord(0)gmail= .com <o= wner-chemistry:_:ccl.net> wrote:

Sent to CCL by: "Guilherme Luis Cordeiro" [guilhermecord^_^gmail.com]
Hi Mr. Farkas,

I started Gaussian program through g98w executable. There are a couple of t= hings I want to comment about:

1st) a message of error like:
"Error message #2065
Can't overwrite/remove file C:\G98W\Scratch\gxx-exec.dat"

2nd) following the message above comes another like:
"Severe error message #2070
The processing of the last link ended abnormally. All processing has been a= borted."

And the full output file is :

=A0Entering Link 1 =3D C:\G98W\l1.exe PID=3D =A0 =A0 =A05844.

=A0Copyright (c) 1988,1990,1992,1993,1995,1998 Gaussian, Inc.
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0All Rights Reserved.

=A0This is part of the Gaussian(R) 98 program. =A0It is based on
=A0the Gaussian 94(TM) system (copyright 1995 Gaussian, Inc.),
=A0the Gaussian 92(TM) system (copyright 1992 Gaussian, Inc.),
=A0the Gaussian 90(TM) system (copyright 1990 Gaussian, Inc.),
=A0the Gaussian 88(TM) system (copyright 1988 Gaussian, Inc.),
=A0the Gaussian 86(TM) system (copyright 1986 Carnegie Mellon
=A0University), and the Gaussian 82(TM) system (copyright 1983
=A0Carnegie Mellon University). Gaussian is a federally registered
=A0trademark of Gaussian, Inc.

=A0This software contains proprietary and confidential information,
=A0including trade secrets, belonging to Gaussian, Inc.

=A0This software is provided under written license and may be
=A0used, copied, transmitted, or stored only in accord with that
=A0written license.

=A0The following legend is applicable only to US Government
=A0contracts under DFARS:

=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0RESTRICTED RIGHTS LEGEND

=A0Use, duplication or disclosure by the US Government is subject
=A0to restrictions as set forth in subparagraph (c)(1)(ii) of the
=A0Rights in Technical Data and Computer Software clause at DFARS
=A0252.227-7013.

=A0Gaussian, Inc.
=A0Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA

=A0The following legend is applicable only to US Government
=A0contracts under FAR:

=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0RESTRICTED RIGHTS LEGEND

=A0Use, reproduction and disclosure by the US Government is subject
=A0to restrictions as set forth in subparagraph (c) of the
=A0Commercial Computer Software - Restricted Rights clause at FAR
=A052.227-19.

=A0Gaussian, Inc.
=A0Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA


=A0---------------------------------------------------------------
=A0Warning -- This program may not be used in any manner that
=A0competes with the business of Gaussian, Inc. or will provide
=A0assistance to any competitor of Gaussian, Inc. =A0The licensee
=A0of this program is prohibited from giving any competitor of
=A0Gaussian, Inc. access to this program. =A0By using this program,
=A0the user acknowledges that Gaussian, Inc. is engaged in the
=A0business of creating and licensing software in the field of
=A0computational chemistry and represents and warrants to the
=A0licensee that it is not a competitor of Gaussian, Inc. and that
=A0it will not use this program in any manner prohibited above.
=A0---------------------------------------------------------------


=A0Cite this work as:
=A0Gaussian 98, Revision A.9,
=A0M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
=A0M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery, Jr., =A0R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam,
=A0A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi,
=A0V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo,
=A0S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui,
=A0K. Morokuma, D. K. Malick, A. D. Rabuck, K. Raghavachari,
=A0J. B. Foresman, J. Cioslowski, J. V. Ortiz, A. G. Baboul,
=A0B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi,
=A0R. Gomperts, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham,
=A0C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill,
=A0B. Johnson, W. Chen, M. W. Wong, J. L. Andres, C. Gonzalez,
=A0M. Head-Gordon, E. S. Replogle, and J. A. Pople,
=A0Gaussian, Inc., Pittsburgh PA, 1998.

=A0*********************************************
=A0Gaussian 98: =A0x86-Win32-G98RevA.9 19-Apr-2000
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A025-Jan-2011
=A0*********************************************
=A0%mem=3D6MW
=A0%nproc=3D1
=A0Will use up to =A0 =A01 processors via shared memory.
=A0%chk=3DQuer.chk
=A0Default route: =A0MaxDisk=3D2000MB
=A0---------------------------
=A0#P RHF/6-31+G(d,p) Opt Test
=A0---------------------------
=A01/18=3D20,38=3D1/1,3;
=A02/9=3D110,17=3D6,18=3D5,40=3D1/2;
=A03/5=3D1,6=3D6,7=3D111,11=3D1,25=3D1,30=3D1/1,2,3;
=A04/7=3D1/1;
=A05/5=3D2,38=3D4/2;
=A06/7=3D2,8=3D2,9=3D2,10=3D2,28=3D1/1;
=A07//1,2,3,16;
=A01/18=3D20/3(1);
=A099//99;
=A02/9=3D110/2;
=A03/5=3D1,6=3D6,7=3D111,11=3D1,25=3D1,30=3D1/1,2,3;
=A04/5=3D5,7=3D1,16=3D2/1;
=A05/5=3D2,38=3D4/2;
=A07//1,2,3,16;
=A01/18=3D20/3(-5);
=A02/9=3D110/2;
=A06/7=3D2,8=3D2,9=3D2,10=3D2,19=3D2,28=3D1/1;
=A099/9=3D1/99;
=A0Leave Link =A0 =A01 at Tue Jan 25 12:07:57 2011, MaxMem=3D =A06291456 cp= u: =A0 =A0 0.0
=A0open of exec.fil failed.

Thanks.



--
J. Jules.

--000e0cd3aa9a51dc03049ad02f2e-- From owner-chemistry@ccl.net Thu Jan 27 17:24:01 2011 From: "Mauricio F. Erben erben%quimica.unlp.edu.ar" To: CCL Subject: CCL:G: NBO analysis Message-Id: <-43781-110127140722-24999-CIPC/td8Nz8o3G2FJlW0IA_+_server.ccl.net> X-Original-From: "Mauricio F. Erben" Content-Disposition: inline Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=UTF-8; DelSp="Yes"; format="flowed" Date: Thu, 27 Jan 2011 16:07:00 -0300 MIME-Version: 1.0 Sent to CCL by: "Mauricio F. Erben" [erben|quimica.unlp.edu.ar] Hello Peter, In case that your NBO analysis concern structural aspects, as bond elongation, the role of particular second order interactions can be further emphasized by optimizing the geometry using the "deletion" keyword included in the NBO program package. In such scheme the donor-acceptor interaction which is presumed to be responsible for the structural change can be "turned-off" and then the geometry (re)optimized. This is rather an indication than a “prove†and of course from a logical point of view a "positive" result must be taken with care. In the NBO homepage (http://www.chem.wisc.edu/~nbo5) a very clear tutorial for the Cis vs. Trans configuration of the difluoroethene molecule is given. Recently we have applied a NBO approach for studying the configuration and conformation preference of thiocyanate/isothiocyanate isomers including structural aspects (Inorg. Chem. 2010, 49(23), 11142). Best regards, Mauricio ************************************* Prof. Dr. Mauricio F. Erben CEQUINOR Facultad de Ciencias Exactas Universidad Nacional de La Plata CC 962 (CP 1900) La Plata, Argentina "P.D.Jarowski(a)surrey.ac.uk" escribió: > > Sent to CCL by: [P.D.Jarowski-.-surrey.ac.uk] > > > Hello, I recently did an nbo analysis where I was looking for some > donations into sigma star to rationalize some geometric bond > elongations. I found the interactions in the second ordere > perturbation analysis, but I have no idea how to assess whether or > not they are significant. Does anyone know a rule of thumb for this? > if the second order perturbations a re only a small percentage of > the total energy then what amount of this is significant. I am > getting numbers on the order of a few kcal/mol in a sea of > interaction of similar magnitude. If you need the file, I could send > it. > > Best, > > Peter > > ***Sent via RoadSync® for Android™ > > -----Original Message----- >> From: VITORGE Pierre 094605 Pierre.VITORGE-,-cea.fr > Sent: Jan 24, 2011 4:56 PM > To: Jarowski PD Dr (Physics) > Subject: CCL:G: NBO analysis > > > > > Sent to CCL by: "VITORGE Pierre 094605" [Pierre.VITORGE]![cea.fr] > Marcin, > > I am simplifying your NBO output: > > 1. (1.99952) BD ( 1) C 1 - O 2 > ( 28.51%) 0.5339* C 1 s( 24.94%)p 2.99( 74.66%) > ( 71.49%) 0.8455* O 2 s( 39.85%)p 1.49( 59.48%) > 2. (1.99959) BD ( 2) C 1 - O 2 > ( 22.67%) 0.4761* C p86.96( 98.32%) > ( 77.33%) 0.8794* O p54.81( 97.77%) > 3. (2.00000) BD ( 3) C 1 - O 2 > ( 22.41%) 0.4734* C p 1.00( 99.45%) > ( 77.59%) 0.8809* O p 1.00( 99.56%) > 6. (1.99926) LP ( 1) C 1 s( 76.76%)p 0.30( 23.20%) > 7. (1.99335) LP ( 1) O 2 s( 58.46%)p 0.71( 41.47%) > > to highlight qualitative interpretation: > > NBOs 1, 2 and 3 are for C-O triple bond > > NBOs 2 and 3 are virtually 100% from p orbitals they certainly > correspond to 2 pi bonds, if you further look elsewhere in the NBO > output, you will certainly find that the p orbitals are px and py, > since the C-O axis is usually taken as the z geometric axis, for > symmetry reason probably one NBO with only px functions, the other > NBO with only py functions > > NBO 1 is built from one C sp hydrid and one O sp hydrid. The p > function should now be a pz one: this is the sigma bond. The > interpretation of the % of s and p functions need to consider the > LPs and the "second order perturbation analysis" of the NBO output, > since NBO1 and the LPs are certainly of same symmetry, namely sigma. > > 6 and 7 are lone pairs (LPs), they certainly are of sigma symmetry > as NBO 1, and as NBO 1 built with s and pz functions. For this > reason they should not be interpreted independently from NBO 1. > > Do not hesitate to contact me directly (pierre.vitorge//\\cea.fr) > for more details: > > Using Section Second order perturbation analysis > > Having a more quantitative interpretation directly from the MOs used > by Gaussian (pop=full) > > > > > > -- > Pierre Vitorge > Directeur de recherche CEA > > Laboratoire Analyse et Modelisation pour la Biologie et l > Environnement, LAMBE, > UMR 8587, CEA, Univ Evry, CNRS, > Bd. Francois Mitterrand, Bat. Maupertuis, S 02 > F-91025 Evry, France > tel.01.69.47.01.40 (+33.1.69.47.01.40) > http://www.lambe.univ-evry.fr/pvitorge > http://www.vitorge.name > > Saclay : > CEA, DEN, DPC, SECR, LSRM, Bat.391 Pe.121 > F-91191 Gif-sur-Yvette, France. > tel.01.69.08.32.65 (+33.1.69.08.32.65) > > > -----Message d'origine----- > De : owner-chemistry+pierre.vitorge==cea.fr() ccl.net > [mailto:owner-chemistry+pierre.vitorge==cea.fr() ccl.net] De la part > de Marcin Sterniczuk m.sterniczuk,,ichtj.waw.pl > Envoyé : lundi 24 janvier 2011 12:46 > À : VITORGE Pierre 094605 > Objet : CCL:G: NBO analysis > > > Sent to CCL by: "Marcin Sterniczuk" [m.sterniczuk###ichtj.waw.pl] > Hello, > I have a problem with NBO analysis. How on +CO molecule example > recognize hybrydization on carbon. What is hybrydization on orbital > with unpaired electrone. One bonding orbital on carbon is sp3, two p > and lone electron have orbital sp0,3. I know that sp0,3 we can > describe sp. What we can do when some carbon centrum shows absurd > like: one orbital sp3, one sp2, one sp and one p. That is a +CO part > output from Gaussian 03W. > > (Occupancy) Bond orbital/ Coefficients/ Hybrids > > --------------------------------------------------------------------------------- > 1. (1.99952) BD ( 1) C 1 - O 2 > ( 28.51%) 0.5339* C 1 s( 24.94%)p 2.99( 74.66%)d > 0.02( 0.39%) > 0.0000 0.4639 -0.1850 > 0.7795 -0.0509 > 0.3691 -0.0133 0.0000 > 0.0000 0.0347 > 0.0000 0.0000 0.0425 -0.0304 > ( 71.49%) 0.8455* O 2 s( 39.85%)p 1.49( 59.48%)d > 0.02( 0.67%) > 0.0000 0.6298 -0.0434 > -0.7688 0.0247 > 0.0556 0.0059 0.0000 > 0.0000 0.0144 > 0.0000 0.0000 0.0697 -0.0403 > 2. (1.99959) BD ( 2) C 1 - O 2 > ( 22.67%) 0.4761* C 1 s( 1.13%)p86.96( 98.32%)d > 0.48( 0.55%) > 0.0000 -0.0988 0.0394 > -0.3676 0.0137 > 0.9208 -0.0114 0.0000 > 0.0000 0.0627 > 0.0000 0.0000 -0.0385 0.0065 > ( 77.33%) 0.8794* O 2 s( 1.78%)p54.81( 97.77%)d > 0.25( 0.45%) > 0.0000 -0.1332 0.0092 > -0.0390 -0.0061 > 0.9880 0.0032 0.0000 > 0.0000 -0.0656 > 0.0000 0.0000 0.0116 0.0085 > 3. (2.00000) BD ( 3) C 1 - O 2 > ( 22.41%) 0.4734* C 1 s( 0.00%)p 1.00( 99.45%)d > 0.01( 0.55%) > 0.0000 0.0000 0.0000 > 0.0000 0.0000 > 0.0000 0.0000 0.9971 > -0.0142 0.0000 > 0.0729 0.0147 0.0000 0.0000 > ( 77.59%) 0.8809* O 2 s( 0.00%)p 1.00( 99.56%)d > 0.00( 0.44%) > 0.0000 0.0000 0.0000 > 0.0000 0.0000 > 0.0000 0.0000 0.9978 > 0.0045 0.0000 > -0.0651 -0.0131 0.0000 0.0000 > 4. (1.99981) CR ( 1) C 1 s(100.00%) > 1.0000 0.0001 0.0000 > 0.0000 0.0000 > 0.0000 0.0000 0.0000 > 0.0000 0.0000 > 0.0000 0.0000 0.0000 0.0000 > 5. (1.99988) CR ( 1) O 2 s(100.00%)p 0.00( 0.00%) > 1.0000 -0.0001 0.0000 > -0.0001 0.0000 > 0.0000 0.0000 0.0000 > 0.0000 0.0000 > 0.0000 0.0000 0.0000 0.0000 > 6. (1.99926) LP ( 1) C 1 s( 76.76%)p 0.30( 23.20%)d > 0.00( 0.03%) > -0.0001 0.8757 0.0292 > -0.4705 -0.0394 > -0.0949 -0.0080 0.0000 > 0.0000 -0.0060 > 0.0000 0.0000 -0.0143 0.0089 > 7. (1.99335) LP ( 1) O 2 s( 58.46%)p 0.71( 41.47%)d > 0.00( 0.07%) > 0.0002 0.7641 0.0267 > 0.6311 0.0108 > 0.1273 0.0022 0.0000 > 0.0000 -0.0091 > 0.0000 0.0000 -0.0216 0.0135 > 8. (0.00673) RY*( 1) C 1 s( 64.49%)p 0.55( 35.30%)d > 0.00( 0.21%) > 0.0000 0.0883 0.7982 > 0.1569 0.5609 > 0.0317 0.1132 0.0000 > 0.0000 0.0154 > 0.0000 0.0000 0.0367 -0.0230 > 9. (0.00005) RY*( 2) C 1 s( 21.74%)p 2.25( 48.95%)d > 1.35( 29.31%) > 10. (0.00000) RY*( 3) C 1 s( 0.01%)p 1.00( 99.79%)d > 0.00( 0.20%) > 11. (0.00000) RY*( 4) C 1 s( 0.00%)p 1.00(100.00%)d > 0.00( 0.00%) > 12. (0.00000) RY*( 5) C 1 s( 1.37%)p 2.07( > 2.83%)d70.09( 95.80%) > 13. (0.00000) RY*( 6) C 1 s( 0.00%)p 1.00( > 0.53%)d99.99( 99.47%) > 14. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( > 0.02%)d99.99( 99.98%) > 15. (0.00000) RY*( 8) C 1 s( 6.16%)p 1.75( > 10.81%)d13.48( 83.03%) > 16. (0.00000) RY*( 9) C 1 s( 3.40%)p 1.80( > 6.13%)d26.63( 90.47%) > 17. (0.00089) RY*( 1) O 2 s( 8.59%)p 4.64( 39.84%)d > 6.00( 51.56%) > 0.0000 0.0416 0.2902 > -0.0794 -0.6136 > -0.0160 > -0.1238**************** -0.2411 > **************** -0.5732 0.3590 > 18. (0.00003) RY*( 2) O 2 s( 11.89%)p 3.41( 40.51%)d > 4.00( 47.61%) > 19. (0.00000) RY*( 3) O 2 s( 0.57%)p99.99( 98.63%)d > 1.41( 0.80%) > 20. (0.00000) RY*( 4) O 2 s( 0.00%)p 1.00(100.00%)d > 0.00( 0.00%) > 21. (0.00000) RY*( 5) O 2 s( 0.00%)p 1.00( > 0.98%)d99.99( 99.01%) > 22. (0.00000) RY*( 6) O 2 s( 0.00%)p 1.00( > 0.42%)d99.99( 99.58%) > 23. (0.00000) RY*( 7) O 2 s( 0.00%)p 1.00( > 0.02%)d99.99( 99.98%) > 24. (0.00000) RY*( 8) O 2 s( 78.85%)p 0.27( 21.07%)d > 0.00( 0.08%) > 25. (0.00000) RY*( 9) O 2 s( 0.00%)p 1.00( > 0.26%)d99.99( 99.74%) > 26. (0.00041) BD*( 1) C 1 - O 2 > ( 71.49%) 0.8455* C 1 s( 24.94%)p 2.99( 74.66%)d > 0.02( 0.39%) > 0.0000 0.4639 -0.1850 > 0.7795 -0.0509 > 0.3691 -0.0133 0.0000 > 0.0000 0.0347 > 0.0000 0.0000 0.0425 -0.0304 > ( 28.51%) -0.5339* O 2 s( 39.85%)p 1.49( 59.48%)d > 0.02( 0.67%) > 0.0000 0.6298 -0.0434 > -0.7688 0.0247 > 0.0556 0.0059 0.0000 > 0.0000 0.0144 > 0.0000 0.0000 0.0697 -0.0403 > 27. (0.00048) BD*( 2) C 1 - O 2 > ( 77.33%) 0.8794* C 1 s( 1.13%)p86.96( 98.32%)d > 0.48( 0.55%) > 0.0000 -0.0988 0.0394 > -0.3676 0.0137 > 0.9208 -0.0114 0.0000 > 0.0000 0.0627 > 0.0000 0.0000 -0.0385 0.0065 > ( 22.67%) -0.4761* O 2 s( 1.78%)p54.81( 97.77%)d > 0.25( 0.45%) > 0.0000 -0.1332 0.0092 > -0.0390 -0.0061 > 0.9880 0.0032 0.0000 > 0.0000 -0.0656 > 0.0000 0.0000 0.0116 0.0085 > 28. (0.00000) BD*( 3) C 1 - O 2 > ( 77.59%) 0.8809* C 1 s( 0.00%)p 1.00( 99.45%)d > 0.01( 0.55%) > ( 22.41%) -0.4734* O 2 s( 0.00%)p 1.00( 99.56%)d > 0.00( 0.44%) > > Thank > youhttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txthttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt> > > From owner-chemistry@ccl.net Thu Jan 27 23:21:00 2011 From: "neeraj misra neerajmisra- -hotmail.com" To: CCL Subject: CCL:G: gaussian 09W in fedora Message-Id: <-43782-110127231225-24944-dQzLCgldDzoBooaMiet3ug^^server.ccl.net> X-Original-From: "neeraj misra" Date: Thu, 27 Jan 2011 23:12:24 -0500 Sent to CCL by: "neeraj misra" [neerajmisra..hotmail.com] DOES ANY ONE SUGGEST ME WHAT THE ERROR # 2066 MEANS ? THIS CAME UP WHEN I WAS TRYING TO EXECUTE GAUSSIAN 09W VIA WINE PROGRAM LOADER IN FEDORA CORE14.IS THERE ANY AY OUT TO RUN G09W CALCULATIONS IN FEDORA...I HAVE ORACLE VIRTUAL BOX INSTALLED TOO.. THANKS IN ADVANCE