Content-Type: multipart/alternative; boundary=001a11c22574d85e1204d7e4515c Date: Thu, 14 Mar 2013 10:38:52 -0500 MIME-Version: 1.0 Sent to CCL by: Reis Heribert [hreis]=[eie.gr] --001a11c22574d85e1204d7e4515c Content-Type: text/plain; charset=ISO-8859-1 Dear Serdar, That looks like an file-IO problem. Can you include a bit more of the end of the file, so that one can see which link produced the error? Heribert On Thu, Mar 14, 2013 at 3:25 AM, Serdar Badoglu serdarbadoglu^^^gmail.com < owner-chemistry(-)ccl.net> wrote: > > Sent to CCL by: "Serdar Badoglu" [serdarbadoglu[a]gmail.com] > Hi CCLers, > > I need to renew my DFT calculations with MP2. I had no problems while I was > calculating the same molecule at B3LYP/6-31G* and 6-311++G** levels. But at > MP2 level no matter what I have done I get errors. I've tried to distort > slightly the input geometry, but no change. I've tried to increase the > number > of cycles (maxcycle keyword), again no change. Can you suggest any other > solution to get rid of this problem? > > The end of the log file reads: > > dumping /fiocom/, unit = 3 NFiles = 1 SizExt = 524288 WInBlk = > 512 > defal = T LstWrd = 67072 FType=2 FMxFil=10000 > > Number 0 > Base 20480 > End 67072 > End1 67072 > Wr Pntr 20480 > Rd Pntr 20480 > Length 46592 > Error termination in NtrErr: > NtrErr Called from FileIO. > > Regards. > > Serdar Badoglu > Gazi University> > > --001a11c22574d85e1204d7e4515c Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable

Dear Serdar,

That looks like an file-IO= problem. Can you include a bit more of the end of the file, so that one ca= n see which link produced the error?

Heribert

On Thu, Mar 14, 2013 at 3:25 AM, Serdar = Badoglu serdarbadoglu^^^gmai= l.com <owner-chemistry(-)ccl.net> wrote:

Sent to CCL by: "Serdar =A0Badoglu" [serdarbadoglu[a]gmail.com]
Hi CCLers,

I need to renew my DFT calculations with MP2. I had no problems while I was=
calculating the same molecule at B3LYP/6-31G* and 6-311++G** levels. But at=
MP2 level no matter what I have done I get errors. I've tried to distor= t
slightly the input geometry, but no change. I've tried to increase the = number
of cycles (maxcycle keyword), again no change. Can you suggest any other solution to get rid of this problem?

The end of the log file reads:

dumping /fiocom/, unit =3D 3 NFiles =3D =A0 =A0 1 SizExt =3D =A0 =A0524288 = WInBlk =3D
512
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0defal =3D T LstWrd =3D =A0 =A0 =A0 6= 7072 FType=3D2 FMxFil=3D10000

=A0Number =A0 =A0 =A0 =A0 =A0 0
=A0Base =A0 =A0 =A0 =A0 20480
=A0End =A0 =A0 =A0 =A0 =A067072
=A0End1 =A0 =A0 =A0 =A0 67072
=A0Wr Pntr =A0 =A0 =A020480
=A0Rd Pntr =A0 =A0 =A020480
=A0Length =A0 =A0 =A0 46592
=A0Error termination in NtrErr:
=A0NtrErr Called from FileIO.

Regards.

Serdar Badoglu
Gazi University

-=3D This is automatically added to each message by the mailing script =3D-=
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--001a11c22574d85e1204d7e4515c-- From owner-chemistry@ccl.net Thu Mar 14 12:57:00 2013 From: "Abrash, Sam sabrash.:.richmond.edu" To: CCL Subject: CCL: DFT and MP2 Message-Id: <-48406-130314125555-7335-xiFyMKCToXs3CUpOIXFcjg^-^server.ccl.net> X-Original-From: "Abrash, Sam" Content-Language: en-US Content-Type: multipart/alternative; boundary="_000_A7C78D2AEE62DB40B9CB1ADE9D5990A23342E346QUORRArichmonde_" Date: Thu, 14 Mar 2013 16:55:40 +0000 MIME-Version: 1.0 Sent to CCL by: "Abrash, Sam" [sabrash*richmond.edu] --_000_A7C78D2AEE62DB40B9CB1ADE9D5990A23342E346QUORRArichmonde_ Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: quoted-printable That error also comes when there is working file that is larger than the al= lotted memory. You should check the %mem keyword to make sure enough memor= y has been allotted. MP2 is much more memory intensive than DFT. Sam Samuel A. Abrash Department of Chemistry Coordinator, Environmental Studies Progrram University of Richmond Richmond, VA 23173 Phone (Gottwald): 804-289-8248 Phone (International Center): 804-484-1473 Fax: 804-287-1897 E-mail: sabrash*richmond.edu Web-page: http://www.richmond.edu/~sabrash "That's one of the tragedies of this life, that the men who are most in nee= d of a beating are always enormous." Rudy Valee, as J. D. Hackensacker, III= , in the Preston Sturges Film "The Palm Beach Story" > From: owner-chemistry+sabrash=3D=3Drichmond.edu*ccl.net [mailto:owner-chemi= stry+sabrash=3D=3Drichmond.edu*ccl.net] On Behalf Of Reis Heribert hreis]![= eie.gr Sent: Thursday, March 14, 2013 11:39 AM To: Abrash, Sam Subject: CCL: DFT and MP2 Dear Serdar, That looks like an file-IO problem. Can you include a bit more of the end o= f the file, so that one can see which link produced the error? Heribert On Thu, Mar 14, 2013 at 3:25 AM, Serdar Badoglu serdarbadoglu^^^gmail.com

> wrote: Sent to CCL by: "Serdar Badoglu" [serdarbadoglu[a]gmail.com] Hi CCLers, I need to renew my DFT calculations with MP2. I had no problems while I was calculating the same molecule at B3LYP/6-31G* and 6-311++G** levels. But at MP2 level no matter what I have done I get errors. I've tried to distort slightly the input geometry, but no change. I've tried to increase the numb= er of cycles (maxcycle keyword), again no change. Can you suggest any other solution to get rid of this problem? The end of the log file reads: dumping /fiocom/, unit =3D 3 NFiles =3D 1 SizExt =3D 524288 WInBlk = =3D 512 defal =3D T LstWrd =3D 67072 FType=3D2 FMxFil=3D10= 000 Number 0 Base 20480 End 67072 End1 67072 Wr Pntr 20480 Rd Pntr 20480 Length 46592 Error termination in NtrErr: NtrErr Called from FileIO. Regards. Serdar Badoglu Gazi University -=3D This is automatically added to each message by the mailing script =3D-=
or u= se:E-mail to administrators: CHEMISTRY-REQUEST|a|ccl.net or usehttp://www.ccl.net/chemistry/sub_unsub.shtml

That error also comes whe= n there is working file that is larger than the allotted memory. You = should check the %mem keyword to make sure enough memory has been allotted.= MP2 is much more memory intensive than DFT.

<= /p>

Sam

<= /p>

Samuel A. Abrash
Department of Chemistry

Coordinator, Environmenta= l Studies Progrram
University of Richmond
Richmond, VA 23173
Phone (Gottwald): 804-289-8248

Phone (International Cent= er): 804-484-1473
Fax: 804-287-1897
E-mail: sabrash*richmond.edu<= /a>
Web-page: http://ww= w.richmond.edu/~sabrash

"That's one of the t= ragedies of this life, that the men who are most in need of a beating are a= lways enormous." Rudy Valee, as J. D. Hackensacker, III, in the Presto= n Sturges Film "The Palm Beach Story"

<= /p>

From: owner-ch= emistry+sabrash=3D=3Drichmond.edu*ccl.net [mailto:owner-chemistry+s= abrash=3D=3Drichmond.edu*ccl.net] On Behalf Of Reis Heribert hreis]![eie.gr
Sent: Thursday, March 14, 2013 11:39 AM
To: Abrash, Sam
Subject: CCL: DFT and MP2

Dear Serdar,

That looks like an fi= le-IO problem. Can you include a bit more of the end of the file, so that o= ne can see which link produced the error?

Heribert

On Thu, Mar 14, 2013 at 3:25 AM, Serdar Badoglu serd= arbadoglu^^^gmail.com &l= t;owner-chem= istry|a|ccl.net> wrote:

Sent to CCL by: "Serdar Badoglu" [serdarbadoglu[a]gmail.com]
Hi CCLers,

I need to renew my DFT calculations with MP2. I had no problems while I was=
calculating the same molecule at B3LYP/6-31G* and 6-311++G** levels= . But at
MP2 level no matter what I have done I get errors. I've tried to distort slightly the input geometry, but no change. I've tried to increase the numb= er
of cycles (maxcycle keyword), again no change. Can you suggest any other solution to get rid of this problem?

The end of the log file reads:

dumping /fiocom/, unit =3D 3 NFiles =3D 1 SizExt =3D &= nbsp;524288 WInBlk =3D
512
defal = =3D T LstWrd =3D 67072 FType=3D2 FMxFil=3D10000

Number 0
Base 20480
End 67072
End1 67072
Wr Pntr 20480
Rd Pntr 20480
Length 46592
Error termination in NtrErr:
NtrErr Called from FileIO.

Regards.

Serdar Badoglu
Gazi University

-=3D This is automatically added to each message by the mailing script =3D-= <br

E-mail to subscribers: CHEMISTRY|a|ccl.net or use:
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--_000_A7C78D2AEE62DB40B9CB1ADE9D5990A23342E346QUORRArichmonde_-- From owner-chemistry@ccl.net Thu Mar 14 14:26:00 2013 From: "=?UTF-8?Q?Serdar_Bado=C4=9Flu?= serdarbadoglu.[*].gmail.com" To: CCL Subject: CCL:G: DFT and MP2 Message-Id: <-48407-130314135118-4424-Lp5TVN8qvCBc0VQnIm85JQ[*]server.ccl.net> X-Original-From: =?UTF-8?Q?Serdar_Bado=C4=9Flu?= Content-Type: multipart/alternative; boundary=f46d0447f3821453f004d7e62b49 Date: Thu, 14 Mar 2013 19:51:11 +0200 MIME-Version: 1.0 Sent to CCL by: =?UTF-8?Q?Serdar_Bado=C4=9Flu?= [serdarbadoglu===gmail.com] --f46d0447f3821453f004d7e62b49 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable %mem=3D1GB and %nproc=3D4 for me. I have 12 GB physical memory and Gaussian running on a hdd which has over 100 GB free space. I always use "default name" option with full path for chk files. At the moment another try is running. This time I have used the chk file of previous calculation as a new input. On Thu, Mar 14, 2013 at 6:55 PM, Abrash, Sam sabrash.:.richmond.edu < owner-chemistry[]ccl.net> wrote: > That error also comes when there is working file that is larger than the > allotted memory. You should check the %mem keyword to make sure enough > memory has been allotted. MP2 is much more memory intensive than DFT. > > Sam > > Samuel A. Abrash > Department of Chemistry > Coordinator, Environmental Studies Progrram > University of Richmond > Richmond, VA 23173 > Phone (Gottwald): 804-289-8248 > Phone (International Center): 804-484-1473 > Fax: 804-287-1897 > E-mail: sabrash,+,richmond.edu > Web-page: http://www.richmond.edu/~sabrash< > http://oncampus.richmond.edu/~sabrash> > "That's one of the tragedies of this life, that the men who are most in > need of a beating are always enormous." Rudy Valee, as J. D. Hackensacker= , > III, in the Preston Sturges Film "The Palm Beach Story" > > > From: owner-chemistry+sabrash=3D=3Drichmond.edu,+,ccl.net [mailto: > owner-chemistry+sabrash=3D=3Drichmond.edu,+,ccl.net] On Behalf Of Reis > Heribert hreis]![eie.gr > Sent: Thursday, March 14, 2013 11:39 AM > To: Abrash, Sam > Subject: CCL: DFT and MP2 > > Dear Serdar, > That looks like an file-IO problem. Can you include a bit more of the end > of the file, so that one can see which link produced the error? > Heribert > > On Thu, Mar 14, 2013 at 3:25 AM, Serdar Badoglu serdarbadoglu^^^gmail.com= < > http://gmail.com> ccl.net>> wrote: > > Sent to CCL by: "Serdar Badoglu" [serdarbadoglu[a]gmail.com< > http://gmail.com>] > Hi CCLers, > > I need to renew my DFT calculations with MP2. I had no problems while I w= as > calculating the same molecule at B3LYP/6-31G* and 6-311++G** levels. But = at > MP2 level no matter what I have done I get errors. I've tried to distort > slightly the input geometry, but no change. I've tried to increase the > number > of cycles (maxcycle keyword), again no change. Can you suggest any other > solution to get rid of this problem? > > The end of the log file reads: > > dumping /fiocom/, unit =3D 3 NFiles =3D 1 SizExt =3D 524288 WInBlk= =3D > 512 > defal =3D T LstWrd =3D 67072 FType=3D2 FMxFil=3D= 10000 > > Number 0 > Base 20480 > End 67072 > End1 67072 > Wr Pntr 20480 > Rd Pntr 20480 > Length 46592 > Error termination in NtrErr: > NtrErr Called from FileIO. > > Regards. > > Serdar Badoglu > Gazi University > > > > -=3D This is automatically added to each message by the mailing script = =3D-
> > E-mail to subscribers: CHEMISTRY|a|ccl.net or > use:E-mail to administrators: CHEMISTRY-REQUEST|a|ccl.net CHEMISTRY-REQUEST|a|ccl.net> or usehttp:// > www.ccl.net/chemistry/sub_unsub.shtml > Content-Type: text/html; charset"us-ascii" > Content-Transfer-Encoding: quoted-printable > > xmlns:o=3D"urn:schemas-microsoft-com:office:office" > xmlns:w=3D"urn:schemas-microsoft-com:office:word" xmlns:m=3D" > http://schemas.microsoft.com/office/2004/12/omml" xmlns=3D" > http://www.w3.org/TR/REC-html40"> > > > > > > >

That error also comes w= hen > there is working file that is larger than the allotted memory. You > should check the %mem keyword to make sure enough memory has been allotte= d. > MP2 is much more memory intensive than DFT.

Sam >

Samuel A. Abrash
> Department of Chemistry

Coordinator, Environmen= tal > Studies Progrram
> University of Richmond
> Richmond, VA 23173
> Phone (Gottwald): 804-289-8248

Phone (International > Center): 804-484-1473
> Fax: 804-287-1897
> E-mail: sabrash,+, > richmond.edu
> Web-page: > http://www.richmond.edu/~sabrash

"That's one of the > tragedies of this life, that the men who are most in need of a beating ar= e > always enormous." Rudy Valee, as J. D. Hackensacker, III, in the > Preston Sturges Film "The Palm Beach Story" >

style=3D"font-size:10.0pt;font-family:"Tahoma","sans-serif= "">From: style=3D"font-size:10.0pt;font-family:"Tahoma","sans-serif= ""> > owner-chemistry+sabrash=3D=3Drichmond.edu,+,ccl.net [mailto: > owner-chemistry+sabrash=3D=3Drichmond.edu,+,ccl.net] > On Behalf Of Reis Heribert hreis]![eie.gr
> Sent: Thursday, March 14, 2013 11:39 AM
> To: Abrash, Sam
> Subject: CCL: DFT and MP2

Dear Serdar,

That looks like an > file-IO problem. Can you include a bit more of the end of the file, so th= at > one can see which link produced the error?

Heribert

On Thu, Mar 14, 2013 at 3:25 AM, Serdar Badoglu > serdarbadoglu^^^gmail.com<= /a> > < target=3D"_blank">owner-chemistry|a|ccl.net> wrote:

> Sent to CCL by: "Serdar Badoglu" [serdarbadoglu[a] http://gmail.com" target=3D"_blank">gmail.com]
> Hi CCLers,
>
> I need to renew my DFT calculations with MP2. I had no problems while I > was
> calculating the same molecule at B3LYP/6-31G* and 6-311++G** > levels. But at
> MP2 level no matter what I have done I get errors. I've tried to > distort
> slightly the input geometry, but no change. I've tried to increase the > number
> of cycles (maxcycle keyword), again no change. Can you suggest any > other
> solution to get rid of this problem?
>
> The end of the log file reads:
>
> dumping /fiocom/, unit =3D 3 NFiles =3D 1 SizExt =3D > 524288 WInBlk =3D
> 512
> defa= l > =3D T LstWrd =3D 67072 FType=3D2 FMxFil=3D10000
>
> Number 0
> Base 20480
> End 67072
> End1 67072
> Wr Pntr 20480
> Rd Pntr 20480
> Length 46592
> Error termination in NtrErr:
> NtrErr Called from FileIO.
>
> Regards.
>
> Serdar Badoglu
> Gazi University
>
>
>
> -=3D This is automatically added to each message by the mailing script > =3D- 
>
> E-mail to subscribers: target=3D"_blank">CHEMISTRY|a|ccl.net or use:
>
>
> E-mail to administrators: target=3D"_blank"> > CHEMISTRY-REQUEST|a|ccl.net or use
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>
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>
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>
> Job: > http://www.ccl.net/jobs
> Conferences: http://server.ccl.net/chemistry/announcements/conferences/" > target=3D"_blank"> > http://server.ccl.net/chemistry/announcements/conferences/
>
> Search Messages: http://www.ccl.net/chemistry/searchccl/index.shtml" target=3D"_blank"> > http://www.ccl.net/chemistry/searchccl/index.shtml
> target=3D"_blank">http://www.ccl.net/spammers.txt
>
> RTFI: target=3D"_blank"> > http://www.ccl.net/chemistry/aboutccl/instructions/
>
>

> > > --=20 Serdar BADO=C4=9ELU, Ph.D. Gazi =C3=9Cniversitesi Fizik B=C3=B6l=C3=BCm=C3=BC --f46d0447f3821453f004d7e62b49 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable %mem=3D1GB and %nproc=3D4 for me. I have 12 GB physical memory and Gaussian= running on a hdd which has over 100 GB free space. I always use "defa= ult name" option with full path for chk files. At the moment another t= ry is running. This time I have used the chk file of previous calculation a= s a new input.

On Thu, Mar 14, 2013 at 6= :55 PM, Abrash, Sam sabrash.:.richmond.edu<= /a> <owner-chemistry[]ccl.net> wrote:

That error also comes when there is working = file that is larger than the allotted memory. =C2=A0You should check the %m= em keyword to make sure enough memory has been allotted. MP2 is much more m= emory intensive than DFT.

Sam

Samuel A. Abrash
Department of Chemistry
Coordinator, Environmental Studies Progrram
University of Richmond
Richmond, VA 23173
Phone (Gottwald): =C2=A0804-289-8248
Phone (International Center): 804-484-1473
Fax: =C2=A0804-287-1897=
E-mail: =C2=A0sabrash,+,r= ichmond.edu<mailto:sabrash,+,richmond.edu>
Web-page: =C2=A0http://www.richmond.edu/~sabrash<http://oncampus.richmond.edu/~sabrash<= /a>>
"That's one of the tragedies of this life, that the men who are mo= st in need of a beating are always enormous." Rudy Valee, as J. D. Hac= kensacker, III, in the Preston Sturges Film "The Palm Beach Story"= ;

> From: owner-chemistry+sabrash=3D=3D richmond.edu,+,ccl.net [mailto:owner-= chemistry+sabrash=3D=3Drichmond.edu,+,ccl.net] On Behalf Of Reis Heribert hreis]![eie.gr
Sent: Thursday, March 14, 2013 11:39 AM
To: Abrash, Sam
Subject: CCL: DFT and MP2

Dear Serdar,
That looks like an file-IO problem. Can you include a bit more of the end o= f the file, so that one can see which link produced the error?
Heribert

On Thu, Mar 14, 2013 at 3:25 AM, Serdar Badoglu serdarbadoglu^^^gmail.com<http://gmail.com> <owner-chemistry= |a|ccl.net<mailto:owner-chemistry|a|ccl.net>> wrote:

Sent to CCL by: "Serdar =C2=A0Badoglu" [serdarbadoglu[a]gmail.com<http://gmail.com>]

Hi CCLers,

I need to renew my DFT calculations with MP2. I had no problems while I was=
calculating the same molecule at B3LYP/6-31G* and 6-311++G** levels. But at=
MP2 level no matter what I have done I get errors. I've tried to distor= t
slightly the input geometry, but no change. I've tried to increase the = number
of cycles (maxcycle keyword), again no change. Can you suggest any other solution to get rid of this problem?

The end of the log file reads:

dumping /fiocom/, unit =3D 3 NFiles =3D =C2=A0 =C2=A0 1 SizExt =3D =C2=A0 = =C2=A0524288 WInBlk =3D
512
=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0defal = =3D T LstWrd =3D =C2=A0 =C2=A0 =C2=A0 67072 FType=3D2 FMxFil=3D10000

=C2=A0Number =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 0
=C2=A0Base =C2=A0 =C2=A0 =C2=A0 =C2=A0 20480
=C2=A0End =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A067072
=C2=A0End1 =C2=A0 =C2=A0 =C2=A0 =C2=A0 67072
=C2=A0Wr Pntr =C2=A0 =C2=A0 =C2=A020480
=C2=A0Rd Pntr =C2=A0 =C2=A0 =C2=A020480
=C2=A0Length =C2=A0 =C2=A0 =C2=A0 46592
=C2=A0Error termination in NtrErr:
=C2=A0NtrErr Called from FileIO.

Regards.

Serdar Badoglu
Gazi University

-=3D This is automatically added to each message by the mailing scrip= t =3D- or use:E-mail to = administrators: CHEMISTRY-REQUEST|a|ccl.net<mailto:CHEMISTRY-= REQUEST|a|ccl.net> = or usehttp://www.ccl.net/chemistry/sub_unsub.shtml<br--_000_A7C78D2A= EE62DB40B9CB1ADE9D5990A23342E346QUORRArichmonde_
Content-Type: text/html; charset"us-ascii"
Content-Transfer-Encoding: quoted-printable

<html xmlns:v=3D"urn:schemas-microsoft-com:vml" xmlns:o=3D&quo= t;urn:schemas-microsoft-com:office:office" xmlns:w=3D"urn:schemas= -microsoft-com:office:word" xmlns:m=3D"http://schemas.microso= ft.com/office/2004/12/omml" xmlns=3D"http://www.w3.org/TR/REC-html40&q= uot;>
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<body lang=3D"EN-US" link=3D"blue" vlink=3D"pur= ple">
<div class=3D"WordSection1">
That error also comes when there is working file that is larger than= the allotted memory.  You should check the %mem keyword to make s= ure enough memory has been allotted. MP2 is much more memory intensive than= DFT.<o:p></o:p>
<o:p> </o:p>
Sam<o:p></o:p>
<o:p> </o:p>
Samuel A. Abrash 
Department of Chemistry<o:p></o:p>
Coordinator, Environmental Studies Progrram 
University of Richmond 
Richmond, VA 23173 
Phone (Gottwald):  804-289-8248<o:p></o:p>= ;
Phone (International Center): 804-484-1473 
Fax:  804-287-1897 
E-mail:  <a href=3D"mailto:sabr= ash,+,richmond.edu">sabrash,+,rich= mond.edu</a> 
Web-page:  <a href=3D"http://oncampus.richmond.edu/~sabrash&q= uot;>http= ://www.richmond.edu/~sabrash</a><o:p></o:p></span&= gt;
"That's one of the tragedies of this life, that the men= who are most in need of a beating are always enormous." Rudy Vale= e, as J. D. Hackensacker, III, in the Preston Sturges Film "The Pa= lm Beach Story"<o:p></o:p>
<o:p> </o:p>
From: owner-chemistry+sabrash=3D=3Drichmond.edu,+,ccl.net [mailto:o= wner-chemistry+sabrash=3D=3Drichmond.edu,+,ccl.net]
On Behalf Of Reis Heribert hreis]![eie.gr 
Sent: Thursday, March 14, 2013 11:39 AM 
To: Abrash, Sam 
Subject: CCL: DFT and MP2<o:p></o:p></spa= n>
<o:p> </o:p><= ;/p>
<div>
<div>
<div>
Dear Serdar,<o:p></o:p>&= lt;/p>
</div>
That looks like an file-IO problem. Can you include a bit more of the = end of the file, so that one can see which link produced the error?<o:p&= gt;</o:p>
</div>
Heribert<o:p></o:p></= p>
<div>
<o:p> </o:p>
<div>
On Thu, Mar 14, 2013 at 3:25 AM, Ser= dar Badoglu serdarbadoglu^^^<a href=3D"http://gmail.com" target=3D"_blank"&g= t;gmail.com</a> &a= mp;lt;<a href=3D"mailto:owner-ch= emistry|a|ccl.net"= ; target=3D"_blank">owner-chemistry|a|ccl.net</a>> wrote:<o:p></o:= p>
 
Sent to CCL by: "Serdar  Badoglu" [serdarbadoglu= [a]<a href=3D"http:/= /gmail.com" target=3D"_blank">gmail.com</a>] 
Hi CCLers, 
 
I need to renew my DFT calculations with MP2. I had no problems while I was= 
calculating the same molecule at B3LYP/6-31G* and 6-311++G*= * levels. But at 
MP2 level no matter what I have done I get errors. I've tried to distor= t 
slightly the input geometry, but no change. I've tried to increase the = number 
of cycles (maxcycle keyword), again no change. Can you suggest any other<= ;br>
solution to get rid of this problem? 
 
The end of the log file reads: 
 
dumping /fiocom/, unit =3D 3 NFiles =3D     1 SizExt =3D =    524288 WInBlk =3D 
512 
            &nbsp= ;      defal =3D T LstWrd =3D   &nb= sp;   67072 FType=3D2 FMxFil=3D10000 
 
 Number           0&l= t;br>
 Base         20480 <= br>  End          67072&l= t;br>
 End1         67072 <= br>  Wr Pntr      20480 
 Rd Pntr      20480 
 Length       46592 
 Error termination in NtrErr: 
 NtrErr Called from FileIO. 
 
Regards. 
 
Serdar Badoglu 
Gazi University 
 
 
 
-=3D This is automatically added to each message by the mailing script =3D-= <br 
 
 
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Before posting, check wait time at: <a href=3D"http://www.ccl.net" target=3D"_b= lank">
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http://server.ccl.net/chemistry/announcements/conferences/</a> 
 
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RTFI: <a href=3D"http://www.ccl.net/chemistry/aboutccl/instr= uctions/" target=3D"_blank">
http://www.ccl.net/chemistry/aboutccl/instructions/</a><= ;br>
 
<o:p></o:p>
</div>
<o:p> </o:p><= ;/p>
</div>
</div>
</div>
</body>
</html>

--
Serdar BADO= =C4=9ELU, Ph.D.
Gazi =C3=9Cniversitesi Fizik B=C3=B6l=C3=BCm=C3=BC

--f46d0447f3821453f004d7e62b49-- From owner-chemistry@ccl.net Thu Mar 14 16:35:00 2013 From: "Reis Heribert hreis*eie.gr" To: CCL Subject: CCL:G: DFT and MP2 Message-Id: <-48408-130314160748-25939-oPIPDmYBVGf6mFCj1pObMg=-=server.ccl.net> X-Original-From: Reis Heribert Content-Type: multipart/alternative; boundary=089e012281421510e604d7e8138b Date: Thu, 14 Mar 2013 12:07:39 -0800 MIME-Version: 1.0 Sent to CCL by: Reis Heribert [hreis:+:eie.gr] --089e012281421510e604d7e8138b Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable I don't think that will help. What Sam means is that the memory you assign (%mem=3D1GB) is too small for the MP2 transformation. You should use much more %mem (say 10GB), if you can, and if it is the problem. Usually the messages in that case is sth like 'not enough memory do do one orbital in the MP2 transformation' or so. I still would like to see the output before the dumped stuff. I guess you are you using a 64bit compiled Gaussian? Heribert On Thu, Mar 14, 2013 at 9:51 AM, Serdar Bado=C4=9Flu serdarbadoglu.]=[.gmail.= com < owner-chemistry]=[ccl.net> wrote: > %mem=3D1GB and %nproc=3D4 for me. I have 12 GB physical memory and Gaussi= an > running on a hdd which has over 100 GB free space. I always use "default > name" option with full path for chk files. At the moment another try is > running. This time I have used the chk file of previous calculation as a > new input. > > > > On Thu, Mar 14, 2013 at 6:55 PM, Abrash, Sam sabrash.:.richmond.edu < > owner-chemistry,+,ccl.net> wrote: > >> That error also comes when there is working file that is larger than the >> allotted memory. You should check the %mem keyword to make sure enough >> memory has been allotted. MP2 is much more memory intensive than DFT. >> >> Sam >> >> Samuel A. Abrash >> Department of Chemistry >> Coordinator, Environmental Studies Progrram >> University of Richmond >> Richmond, VA 23173 >> Phone (Gottwald): 804-289-8248 >> Phone (International Center): 804-484-1473 >> Fax: 804-287-1897 >> E-mail: sabrash,+,richmond.edu >> Web-page: http://www.richmond.edu/~sabrash< >> http://oncampus.richmond.edu/~sabrash> >> "That's one of the tragedies of this life, that the men who are most in >> need of a beating are always enormous." Rudy Valee, as J. D. Hackensacke= r, >> III, in the Preston Sturges Film "The Palm Beach Story" >> >> > From: owner-chemistry+sabrash=3D=3Drichmond.edu,+,ccl.net [mailto: >> owner-chemistry+sabrash=3D=3Drichmond.edu,+,ccl.net] On Behalf Of Reis >> Heribert hreis]![eie.gr >> Sent: Thursday, March 14, 2013 11:39 AM >> To: Abrash, Sam >> Subject: CCL: DFT and MP2 >> >> Dear Serdar, >> That looks like an file-IO problem. Can you include a bit more of the en= d >> of the file, so that one can see which link produced the error? >> Heribert >> >> On Thu, Mar 14, 2013 at 3:25 AM, Serdar Badoglu serdarbadoglu^^^gmail.co= m >>

> ccl.net>> wrote: >> >> Sent to CCL by: "Serdar Badoglu" [serdarbadoglu[a]gmail.com< >> http://gmail.com>] >> Hi CCLers, >> >> I need to renew my DFT calculations with MP2. I had no problems while I >> was >> calculating the same molecule at B3LYP/6-31G* and 6-311++G** levels. But >> at >> MP2 level no matter what I have done I get errors. I've tried to distort >> slightly the input geometry, but no change. I've tried to increase the >> number >> of cycles (maxcycle keyword), again no change. Can you suggest any other >> solution to get rid of this problem? >> >> The end of the log file reads: >> >> dumping /fiocom/, unit =3D 3 NFiles =3D 1 SizExt =3D 524288 WInBl= k =3D >> 512 >> defal =3D T LstWrd =3D 67072 FType=3D2 FMxFil= =3D10000 >> >> Number 0 >> Base 20480 >> End 67072 >> End1 67072 >> Wr Pntr 20480 >> Rd Pntr 20480 >> Length 46592 >> Error termination in NtrErr: >> NtrErr Called from FileIO. >> >> Regards. >> >> Serdar Badoglu >> Gazi University >> >> >> >> -=3D This is automatically added to each message by the mailing script = =3D-
> >> >> E-mail to subscribers: CHEMISTRY|a|ccl.net >> or use:E-mail to administrators: CHEMISTRY-REQUEST|a|ccl.net> CHEMISTRY-REQUEST|a|ccl.net> or usehttp:// >> www.ccl.net/chemistry/sub_unsub.shtml >> > Content-Type: text/html; charset"us-ascii" >> Content-Transfer-Encoding: quoted-printable >> >> > xmlns:o=3D"urn:schemas-microsoft-com:office:office" >> xmlns:w=3D"urn:schemas-microsoft-com:office:word" xmlns:m=3D" >> http://schemas.microsoft.com/office/2004/12/omml" xmlns=3D" >> http://www.w3.org/TR/REC-html40"> >> >> >> >> >> >> >>

That error also comes = when >> there is working file that is larger than the allotted memory. You >> should check the %mem keyword to make sure enough memory has been allott= ed. >> MP2 is much more memory intensive than DFT.

Sam<= /p> >>

Samuel A. Abrash
>> Department of Chemistry

Coordinator, Environme= ntal >> Studies Progrram
>> University of Richmond
>> Richmond, VA 23173
>> Phone (Gottwald): 804-289-8248

Phone (International >> Center): 804-484-1473
>> Fax: 804-287-1897
>> E-mail: sabrash,+, >> richmond.edu
>> Web-page: >> http://www.richmond.edu/~sabrash

"That's one of th= e >> tragedies of this life, that the men who are most in need of a beating a= re >> always enormous." Rudy Valee, as J. D. Hackensacker, III, in the >> Preston Sturges Film "The Palm Beach Story"<= /p> >>

> style=3D"font-size:10.0pt;font-family:"Tahoma","sans-seri= f"">From:> style=3D"font-size:10.0pt;font-family:"Tahoma","sans-seri= f""> >> owner-chemistry+sabrash=3D=3Drichmond.edu,+,ccl.net [mailto: >> owner-chemistry+sabrash=3D=3Drichmond.edu,+,ccl.net] >> On Behalf Of Reis Heribert hreis]![eie.gr
>> Sent: Thursday, March 14, 2013 11:39 AM
>> To: Abrash, Sam
>> Subject: CCL: DFT and MP2

Dear Serdar,

That looks like an >> file-IO problem. Can you include a bit more of the end of the file, so t= hat >> one can see which link produced the error?

Heribert

<= /p> >>

On Thu, Mar 14, 2013 at 3:25 AM, Serdar Badoglu >> serdarbadoglu^^^gmail.com= >> <> target=3D"_blank">owner-chemistry|a|ccl.net> wrote: >>

>> Sent to CCL by: "Serdar Badoglu" [serdarbadoglu[a]> href=3D"http://gmail.com" target=3D"_blank">gmail.com]
>> Hi CCLers,
>>
>> I need to renew my DFT calculations with MP2. I had no problems while I >> was
>> calculating the same molecule at B3LYP/6-31G* and 6-311++G** >> levels. But at
>> MP2 level no matter what I have done I get errors. I've tried to >> distort
>> slightly the input geometry, but no change. I've tried to increase the >> number
>> of cycles (maxcycle keyword), again no change. Can you suggest any >> other
>> solution to get rid of this problem?
>>
>> The end of the log file reads:
>>
>> dumping /fiocom/, unit =3D 3 NFiles =3D 1 SizExt =3D = ; >> 524288 WInBlk =3D
>> 512
>> >> defal =3D T LstWrd =3D 67072 FType=3D2 FMxFil= =3D10000
>>
>> Number 0
>> Base 20480
>> End 67072
>> End1 67072
>> Wr Pntr 20480
>> Rd Pntr 20480
>> Length 46592
>> Error termination in NtrErr:
>> NtrErr Called from FileIO.
>>
>> Regards.
>>
>> Serdar Badoglu
>> Gazi University
>>
>>
>>
>> -=3D This is automatically added to each message by the mailing script >> =3D- >
>>
>> E-mail to subscribers: > target=3D"_blank">CHEMISTRY|a|ccl.net or use:
>>
>>
>> E-mail to administrators: > target=3D"_blank"> >> CHEMISTRY-REQUEST|a|ccl.net or use
>>
>>
>> Subscribe/Unsubscribe:
>>
>>
>> Before posting, check wait time at: > target=3D"_blank"> >> http://www.ccl.net
>>
>> Job: >> http://www.ccl.net/jobs
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>>
>> Search Messages: > http://www.ccl.net/chemistry/searchccl/index.shtml" target=3D"_blank"> >> http://www.ccl.net/chemistry/searchccl/index.shtml
>> > > target=3D"_blank">http://www.ccl.net/spammers.txt
>>
>> RTFI: > target=3D"_blank"> >> http://www.ccl.net/chemistry/aboutccl/instructions/
>>
>>

>> >> >> > > > > -- > Serdar BADO=C4=9ELU, Ph.D. > Gazi =C3=9Cniversitesi Fizik B=C3=B6l=C3=BCm=C3=BC > --089e012281421510e604d7e8138b Content-Type: text/html; charset=ISO-8859-9 Content-Transfer-Encoding: quoted-printable

I don't think that will help. What Sam means is t= hat the memory you assign (%mem=3D1GB) is too small for the MP2 transformat= ion. You should use much more %mem (say 10GB), if you can, and if it is the= problem. Usually the messages in that case is sth like 'not enough mem= ory do do one orbital in the MP2 transformation' or so.

I still would like to see the output before the dumped stuff= .

I guess you are you using a 64bit compiled Gaussian?

Heribert

On Thu, Mar 14, 2013 at 9:51 AM, Serdar = Bado=F0lu serdarbadoglu.]=[.gmail.com <owner-chemistry]=[ccl.net> wrote:

%mem=3D1GB and %nproc=3D4 for me. I have 12 = GB physical memory and Gaussian running on a hdd which has over 100 GB free= space. I always use "default name" option with full path for chk= files. At the moment another try is running. This time I have used the chk= file of previous calculation as a new input.

On Thu, Mar 14, 2013 at 6= :55 PM, Abrash, Sam sabrash.:.richmond.edu <owner-chemistry,+,ccl.net> wr= ote:

That error also comes when there is working = file that is larger than the allotted memory. =A0You should check the %mem = keyword to make sure enough memory has been allotted. MP2 is much more memo= ry intensive than DFT.

Sam

Samuel A. Abrash
Department of Chemistry
Coordinator, Environmental Studies Progrram
University of Richmond
Richmond, VA 23173
Phone (Gottwald): =A0804-289-8248
Phone (International Center): 804-484-1473
Fax: =A0804-287-1897
E-mail: =A0sabrash,+,rich= mond.edu<mailto:sabrash= ,+,richmond.edu&g= t;
Web-page: =A0http://www.richmond.edu/~sabrash<http://oncampus.richmond.edu/~sabrash= >
"That's one of the tragedies of this life, that the men who are mo= st in need of a beating are always enormous." Rudy Valee, as J. D. Hac= kensacker, III, in the Preston Sturges Film "The Palm Beach Story"= ;

> From: owner-chemistry+sabrash=3D=3Drichmond.edu,+,ccl.net [mailto:owner-chemistry+sabrash=3D=3Drichmond.edu,+,ccl.net] On Behalf Of Reis Heribert hreis]![eie.gr
Sent: Thursday, March 14, 2013 11:39 AM
To: Abrash, Sam
Subject: CCL: DFT and MP2

Dear Serdar,
That looks like an file-IO problem. Can you include a bit more of the end o= f the file, so that one can see which link produced the error?
Heribert

On Thu, Mar 14, 2013 at 3:25 AM, Serdar Badoglu serdarbadoglu^^^gmail.com<http://gmail.com> <owner-chemistry= |a|ccl.net<mailto:owner-chemistry|a|ccl.net>> wrote:

Sent to CCL by: "Serdar =A0Badoglu" [serdarbadoglu[a]gmail.com<http://gmail.com>]

Hi CCLers,

I need to renew my DFT calculations with MP2. I had no problems while I was=
calculating the same molecule at B3LYP/6-31G* and 6-311++G** levels. But at=
MP2 level no matter what I have done I get errors. I've tried to distor= t
slightly the input geometry, but no change. I've tried to increase the = number
of cycles (maxcycle keyword), again no change. Can you suggest any other solution to get rid of this problem?

The end of the log file reads:

dumping /fiocom/, unit =3D 3 NFiles =3D =A0 =A0 1 SizExt =3D =A0 =A0524288 = WInBlk =3D
512
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0defal =3D T LstWrd =3D =A0 =A0 =A0 6= 7072 FType=3D2 FMxFil=3D10000

=A0Number =A0 =A0 =A0 =A0 =A0 0
=A0Base =A0 =A0 =A0 =A0 20480
=A0End =A0 =A0 =A0 =A0 =A067072
=A0End1 =A0 =A0 =A0 =A0 67072
=A0Wr Pntr =A0 =A0 =A020480
=A0Rd Pntr =A0 =A0 =A020480
=A0Length =A0 =A0 =A0 46592
=A0Error termination in NtrErr:
=A0NtrErr Called from FileIO.

Regards.

Serdar Badoglu
Gazi University

-=3D This is automatically added to each message by the mailing scrip= t =3D- = or use:E-mail to administrators: CHEMISTRY-REQUEST|a|ccl.net<mailto:CHEMISTRY-REQUEST|a|ccl.net> or usehttp://www.ccl.net/chemistry/sub_= unsub.shtml<br--_000_A7C78D2AEE62DB40B9CB1ADE9D5990A23342E346QUORRAr= ichmonde_
Content-Type: text/html; charset"us-ascii"
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<body lang=3D"EN-US" link=3D"blue" vlink=3D"pur= ple">
<div class=3D"WordSection1">
That error also comes when there is working file that is larger than= the allotted memory.  You should check the %mem keyword to make s= ure enough memory has been allotted. MP2 is much more memory intensive than= DFT.<o:p></o:p>
<o:p> </o:p>
Sam<o:p></o:p>
<o:p> </o:p>
Samuel A. Abrash 
Department of Chemistry<o:p></o:p>
Coordinator, Environmental Studies Progrram 
University of Richmond 
Richmond, VA 23173 
Phone (Gottwald):  804-289-8248<o:p></o:p>= 
Phone (International Center): 804-484-1473 
Fax:  804-287-1897 
E-mail:  <a href=3D"mailto:sabrash,+,richmond.edu">sabrash,+,richmond.edu</a> 
Web-page:  <a href=3D"http://oncampus.richmond.edu/~sabrash&q= uot;>http= ://www.richmond.edu/~sabrash</a><o:p></o:p></span&= gt;
"That's one of the tragedies of this life, that the men= who are most in need of a beating are always enormous." Rudy Vale= e, as J. D. Hackensacker, III, in the Preston Sturges Film "The Pa= lm Beach Story"<o:p></o:p>
<o:p> </o:p>
From: owner-chemistry+sabrash=3D=3Drichmond.edu,+,ccl.net [mailto:owner-chemistry+sabrash=3D=3Drichmond.edu,+,ccl.net]
On Behalf Of Reis Heribert hreis]![eie.gr 
Sent: Thursday, March 14, 2013 11:39 AM 
To: Abrash, Sam 
Subject: CCL: DFT and MP2<o:p></o:p></spa= n>
<o:p> </o:p><= ;/p>
<div>
<div>
<div>
Dear Serdar,<o:p></o:p>&= lt;/p>
</div>
That looks like an file-IO problem. Can you include a bit more of the = end of the file, so that one can see which link produced the error?<o:p&= gt;</o:p>
</div>
Heribert<o:p></o:p></= p>
<div>
<o:p> </o:p>
<div>
On Thu, Mar 14, 2013 at 3:25 AM, Ser= dar Badoglu serdarbadoglu^^^<a href=3D"http://gmail.com" target=3D"_blank"&g= t;gmail.com</a> &a= mp;lt;<a href=3D"mailto:owner-chemistry|a|ccl.net" target=3D"_blank">owner-chemistry|a|ccl.net</a>> wrot= e:<o:p></o:p>
 
Sent to CCL by: "Serdar  Badoglu" [serdarbadoglu= [a]<a href=3D"http:/= /gmail.com" target=3D"_blank">gmail.com</a>] 
Hi CCLers, 
 
I need to renew my DFT calculations with MP2. I had no problems while I was= 
calculating the same molecule at B3LYP/6-31G* and 6-311++G*= * levels. But at 
MP2 level no matter what I have done I get errors. I've tried to distor= t 
slightly the input geometry, but no change. I've tried to increase the = number 
of cycles (maxcycle keyword), again no change. Can you suggest any other<= ;br>
solution to get rid of this problem? 
 
The end of the log file reads: 
 
dumping /fiocom/, unit =3D 3 NFiles =3D     1 SizExt =3D =    524288 WInBlk =3D 
512 
            &nbsp= ;      defal =3D T LstWrd =3D   &nb= sp;   67072 FType=3D2 FMxFil=3D10000 
 
 Number           0&l= t;br>
 Base         20480 <= br>  End          67072&l= t;br>
 End1         67072 <= br>  Wr Pntr      20480 
 Rd Pntr      20480 
 Length       46592 
 Error termination in NtrErr: 
 NtrErr Called from FileIO. 
 
Regards. 
 
Serdar Badoglu 
Gazi University 
 
 
 
-=3D This is automatically added to each message by the mailing script =3D-= <br 
 
 
E-mail to subscribers: <a href=3D"mailto:CHEMISTRY|a|ccl.net" target=3D"_blank">CHEMISTRY|a|ccl.net</a> or use:<br&g= t;
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E-mail to administrators: <a href=3D"mailto:CHEMISTRY-REQUEST|a|ccl.net" target=3D"_blank">=
CHEMISTRY-REQUEST|a|ccl.net</a> or use 
      <a href=3D"http://www.ccl.net/c= gi-bin/ccl/send_ccl_message" target=3D"_blank">htt= p://www.ccl.net/cgi-bin/ccl/send_ccl_message</a> 
 
Subscribe/Unsubscribe: 
      <a href=3D"http://www.ccl.net/chem= istry/sub_unsub.shtml" target=3D"_blank">http://www.c= cl.net/chemistry/sub_unsub.shtml</a> 
 
Before posting, check wait time at: <a href=3D"http://www.ccl.net" target=3D"_b= lank">
http://www.ccl.net<= /a> 
 
Job: <a href=3D"http://www.ccl.net/jobs" target=3D"_blank">http://www.ccl.net/jobs&= lt;/a> 
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Serdar BADO=D0LU, Ph.D.Gazi =DCniversitesi Fizik B=F6l=FCm=FC

--089e012281421510e604d7e8138b-- From owner-chemistry@ccl.net Thu Mar 14 21:55:01 2013 From: "=?UTF-8?Q?Serdar_Bado=C4=9Flu?= serdarbadoglu() gmail.com" To: CCL Subject: CCL:G: DFT and MP2 Message-Id: <-48409-130314215307-23550-4uPjc7eEDbVpXaqBgAn7tw . server.ccl.net> X-Original-From: =?UTF-8?Q?Serdar_Bado=C4=9Flu?= Content-Type: multipart/alternative; boundary=f46d0447f3822463d104d7ece67d Date: Fri, 15 Mar 2013 03:53:00 +0200 MIME-Version: 1.0 Sent to CCL by: =?UTF-8?Q?Serdar_Bado=C4=9Flu?= [serdarbadoglu~~gmail.com] --f46d0447f3822463d104d7ece67d Content-Type: text/plain; charset=ISO-8859-9 Content-Transfer-Encoding: quoted-printable I haven't seen such a message. Finally there's hope for me. I have changed the command line as # opt freq mp2/3-21g geom=3Dconnectivity, memory settings stayed the same. Finished successfully in 20 minutes. On Thu, Mar 14, 2013 at 10:07 PM, Reis Heribert hreis*eie.gr < owner-chemistry||ccl.net> wrote: > I don't think that will help. What Sam means is that the memory you assig= n > (%mem=3D1GB) is too small for the MP2 transformation. You should use much > more %mem (say 10GB), if you can, and if it is the problem. Usually the > messages in that case is sth like 'not enough memory do do one orbital in > the MP2 transformation' or so. > > I still would like to see the output before the dumped stuff. > > I guess you are you using a 64bit compiled Gaussian? > > Heribert > > > > On Thu, Mar 14, 2013 at 9:51 AM, Serdar Bado=F0lu serdarbadoglu.^^^. > gmail.com wrote: > >> %mem=3D1GB and %nproc=3D4 for me. I have 12 GB physical memory and Gauss= ian >> running on a hdd which has over 100 GB free space. I always use "default >> name" option with full path for chk files. At the moment another try is >> running. This time I have used the chk file of previous calculation as a >> new input. >> >> >> >> On Thu, Mar 14, 2013 at 6:55 PM, Abrash, Sam sabrash.:.richmond.edu < >> owner-chemistry,+,ccl.net> wrote: >> >>> That error also comes when there is working file that is larger than th= e >>> allotted memory. You should check the %mem keyword to make sure enough >>> memory has been allotted. MP2 is much more memory intensive than DFT. >>> >>> Sam >>> >>> Samuel A. Abrash >>> Department of Chemistry >>> Coordinator, Environmental Studies Progrram >>> University of Richmond >>> Richmond, VA 23173 >>> Phone (Gottwald): 804-289-8248 >>> Phone (International Center): 804-484-1473 >>> Fax: 804-287-1897 >>> E-mail: sabrash,+,richmond.edu >>> Web-page: http://www.richmond.edu/~sabrash< >>> http://oncampus.richmond.edu/~sabrash> >>> "That's one of the tragedies of this life, that the men who are most in >>> need of a beating are always enormous." Rudy Valee, as J. D. Hackensack= er, >>> III, in the Preston Sturges Film "The Palm Beach Story" >>> >>> > From: owner-chemistry+sabrash=3D=3Drichmond.edu,+,ccl.net [mailto: >>> owner-chemistry+sabrash=3D=3Drichmond.edu,+,ccl.net] On Behalf Of Reis >>> Heribert hreis]![eie.gr >>> Sent: Thursday, March 14, 2013 11:39 AM >>> To: Abrash, Sam >>> Subject: CCL: DFT and MP2 >>> >>> Dear Serdar, >>> That looks like an file-IO problem. Can you include a bit more of the >>> end of the file, so that one can see which link produced the error? >>> Heribert >>> >>> On Thu, Mar 14, 2013 at 3:25 AM, Serdar Badoglu serdarbadoglu^^^ >>> gmail.com

>> owner-chemistry|a|ccl.net>> wrote: >>> >>> Sent to CCL by: "Serdar Badoglu" [serdarbadoglu[a]gmail.com< >>> http://gmail.com>] >>> Hi CCLers, >>> >>> I need to renew my DFT calculations with MP2. I had no problems while I >>> was >>> calculating the same molecule at B3LYP/6-31G* and 6-311++G** levels. Bu= t >>> at >>> MP2 level no matter what I have done I get errors. I've tried to distor= t >>> slightly the input geometry, but no change. I've tried to increase the >>> number >>> of cycles (maxcycle keyword), again no change. Can you suggest any othe= r >>> solution to get rid of this problem? >>> >>> The end of the log file reads: >>> >>> dumping /fiocom/, unit =3D 3 NFiles =3D 1 SizExt =3D 524288 WInB= lk =3D >>> 512 >>> defal =3D T LstWrd =3D 67072 FType=3D2 FMxFil= =3D10000 >>> >>> Number 0 >>> Base 20480 >>> End 67072 >>> End1 67072 >>> Wr Pntr 20480 >>> Rd Pntr 20480 >>> Length 46592 >>> Error termination in NtrErr: >>> NtrErr Called from FileIO. >>> >>> Regards. >>> >>> Serdar Badoglu >>> Gazi University >>> >>> >>> >>> -=3D This is automatically added to each message by the mailing script >>> =3D-
>> >>> >>> E-mail to subscribers: CHEMISTRY|a|ccl.net >>> or use:E-mail to administrators: CHEMISTRY-REQUEST|a|ccl.net>> CHEMISTRY-REQUEST|a|ccl.net> or usehttp:// >>> www.ccl.net/chemistry/sub_unsub.shtml >>> >> Content-Type: text/html; charset"us-ascii" >>> Content-Transfer-Encoding: quoted-printable >>> >>> >> xmlns:o=3D"urn:schemas-microsoft-com:office:office" >>> xmlns:w=3D"urn:schemas-microsoft-com:office:word" xmlns:m=3D" >>> http://schemas.microsoft.com/office/2004/12/omml" xmlns=3D" >>> http://www.w3.org/TR/REC-html40"> >>> >>> >>> >> a:link, span.MsoHyperlink >>> {mso-style-priority:99; >>> color:blue; >>> text-decoration:underline;} >>> a:visited, span.MsoHyperlinkFollowed >>> {mso-style-priority:99; >>> color:purple; >>> text-decoration:underline;} >>> span.EmailStyle17 >>> {mso-style-type:personal-reply; >>> font-family:"Times New Roman","serif"; >>> color:blue; >>> font-weight:normal; >>> font-style:normal; >>> text-decoration:none none;} >>> .MsoChpDefault >>> {mso-style-type:export-only; >>> font-family:"Calibri","sans-serif";} >>> ,+,page WordSection1 >>> {size:8.5in 11.0in; >>> margin:1.0in 1.0in 1.0in 1.0in;} >>> div.WordSection1 >>> {page:WordSection1;} >>> --> >>> >>> >>>

>>>

That error also comes= when >>> there is working file that is larger than the allotted memory. Yo= u >>> should check the %mem keyword to make sure enough memory has been allot= ted. >>> MP2 is much more memory intensive than DFT.

>>>

>> style=3D"color:blue">

>>>

Sam=

>>>

>> style=3D"color:blue">

>>>

Samuel A. Abrash
>>> Department of Chemistry

>>>

Coordinator, Environm= ental >>> Studies Progrram
>>> University of Richmond
>>> Richmond, VA 23173
>>> Phone (Gottwald): 804-289-8248

>>>

Phone (International >>> Center): 804-484-1473
>>> Fax: 804-287-1897
>>> E-mail: sabrash,+, >>> richmond.edu
>>> Web-page: >>> http://www.richmond.edu/~sabrash

>>>

"That's one of t= he >>> tragedies of this life, that the men who are most in need of a beating = are >>> always enormous." Rudy Valee, as J. D. Hackensacker, III, in the >>> Preston Sturges Film "The Palm Beach Story"=

>>>

>> style=3D"color:blue">

>>>

>> style=3D"font-size:10.0pt;font-family:"Tahoma","sans-ser= if"">From:>> style=3D"font-size:10.0pt;font-family:"Tahoma","sans-ser= if""> >>> owner-chemistry+sabrash=3D=3Drichmond.edu,+,ccl.net [mailto: >>> owner-chemistry+sabrash=3D=3Drichmond.edu,+,ccl.net] >>> On Behalf Of Reis Heribert hreis]![eie.gr
>>> Sent: Thursday, March 14, 2013 11:39 AM
>>> To: Abrash, Sam
>>> Subject: CCL: DFT and MP2

>>>

Dear Serdar,

>>>

That looks like a= n >>> file-IO problem. Can you include a bit more of the end of the file, so = that >>> one can see which link produced the error?

>>>

Heribert

>>>

On Thu, Mar 14, 2013 at 3:25 AM, Serdar Badoglu >>> serdarbadoglu^^^gmail.co= m >>> <>> target=3D"_blank">owner-chemistry|a|ccl.net> wrote: >>>

>>> Sent to CCL by: "Serdar Badoglu" [serdarbadoglu[a]>> href=3D"http://gmail.com" target=3D"_blank">gmail.com]
>>> Hi CCLers,
>>>
>>> I need to renew my DFT calculations with MP2. I had no problems while I >>> was
>>> calculating the same molecule at B3LYP/6-31G* and 6-311++G** >>> levels. But at
>>> MP2 level no matter what I have done I get errors. I've tried to >>> distort
>>> slightly the input geometry, but no change. I've tried to increase the >>> number
>>> of cycles (maxcycle keyword), again no change. Can you suggest any >>> other
>>> solution to get rid of this problem?
>>>
>>> The end of the log file reads:
>>>
>>> dumping /fiocom/, unit =3D 3 NFiles =3D 1 SizExt =3D &nbs= p; >>> 524288 WInBlk =3D
>>> 512
>>> >>> defal =3D T LstWrd =3D 67072 FType=3D2 FMxFi= l=3D10000
>>>
>>> Number 0
>>> Base 20480
>>> End 67072
>>> End1 67072
>>> Wr Pntr 20480
>>> Rd Pntr 20480
>>> Length 46592
>>> Error termination in NtrErr:
>>> NtrErr Called from FileIO.
>>>
>>> Regards.
>>>
>>> Serdar Badoglu
>>> Gazi University
>>>
>>>
>>>
>>> -=3D This is automatically added to each message by the mailing script >>> =3D- >>
>>>
>>> E-mail to subscribers: >> target=3D"_blank">CHEMISTRY|a|ccl.net or use:
>>>
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>>> >> >> target=3D"_blank">http://www.ccl.net/spammers.txt
>>>
>>> RTFI: >> target=3D"_blank"> >>> http://www.ccl.net/chemistry/aboutccl/instructions/
>>>
>>>

>>>

>>> >>> >>> >> >> >> >> -- >> Serdar BADO=D0LU, Ph.D. >> Gazi =DCniversitesi Fizik B=F6l=FCm=FC >> > > --=20 Serdar BADO=D0LU, Ph.D. Gazi =DCniversitesi Fizik B=F6l=FCm=FC --f46d0447f3822463d104d7ece67d Content-Type: text/html; charset=ISO-8859-9 Content-Transfer-Encoding: quoted-printable

I haven't seen such a message.

Finally th= ere's hope for me. I have changed the command line as=A0# opt freq mp2/= 3-21g geom=3Dconnectivity, memory settings stayed the same. Finished succes= sfully in 20 minutes.

On Thu, Mar 14, 2013 at 10:07 PM, Reis H= eribert hreis*eie.gr <owner-chemistry||= ccl.net> wrote:

I don't think that= will help. What Sam means is that the memory you assign (%mem=3D1GB) is to= o small for the MP2 transformation. You should use much more %mem (say 10GB= ), if you can, and if it is the problem. Usually the messages in that case = is sth like 'not enough memory do do one orbital in the MP2 transformat= ion' or so.

I still would like to see the output before the dumped stuff= .

I guess you are you using a 64bit compiled Gaussian?
Heribert

On Thu, Mar 14, 2013 at 9:51 AM, Serdar = Bado=F0lu serdarbadoglu.^^^.= gmail.com <owner-chemistry^^^ccl.net> wrot= e:

%mem=3D1GB and %nproc=3D4 for me. I have 12 = GB physical memory and Gaussian running on a hdd which has over 100 GB free= space. I always use "default name" option with full path for chk= files. At the moment another try is running. This time I have used the chk= file of previous calculation as a new input.

On Thu, Mar 14, 2013 at 6= :55 PM, Abrash, Sam sabrash.:.richmond.edu <owner-chemistry,+,ccl.net> wr= ote:

That error also comes when there is working = file that is larger than the allotted memory. =A0You should check the %mem = keyword to make sure enough memory has been allotted. MP2 is much more memo= ry intensive than DFT.

Sam

Samuel A. Abrash
Department of Chemistry
Coordinator, Environmental Studies Progrram
University of Richmond
Richmond, VA 23173
Phone (Gottwald): =A0804-289-8248
Phone (International Center): 804-484-1473
Fax: =A0804-287-1897
E-mail: =A0sabrash,+,rich= mond.edu<mailto:sabrash= ,+,richmond.edu&g= t;
Web-page: =A0http://www.richmond.edu/~sabrash<http://oncampus.richmond.edu/~sabrash= >
"That's one of the tragedies of this life, that the men who are mo= st in need of a beating are always enormous." Rudy Valee, as J. D. Hac= kensacker, III, in the Preston Sturges Film "The Palm Beach Story"= ;

> From: owner-chemistry+sabrash=3D=3Drichmond.edu,+,ccl.net [mailto:owner-chemistry+sabrash=3D=3Drichmond.edu,+,ccl.net] On Behalf Of Reis Heribert hreis]![eie.gr
Sent: Thursday, March 14, 2013 11:39 AM
To: Abrash, Sam
Subject: CCL: DFT and MP2

Dear Serdar,
That looks like an file-IO problem. Can you include a bit more of the end o= f the file, so that one can see which link produced the error?
Heribert

On Thu, Mar 14, 2013 at 3:25 AM, Serdar Badoglu serdarbadoglu^^^gmail.com<http://gmail.com> <owner-chemistry= |a|ccl.net<mailto:owner-chemistry|a|ccl.net>> wrote:

Sent to CCL by: "Serdar =A0Badoglu" [serdarbadoglu[a]gmail.com<http://gmail.com>]

Hi CCLers,

I need to renew my DFT calculations with MP2. I had no problems while I was=
calculating the same molecule at B3LYP/6-31G* and 6-311++G** levels. But at=
MP2 level no matter what I have done I get errors. I've tried to distor= t
slightly the input geometry, but no change. I've tried to increase the = number
of cycles (maxcycle keyword), again no change. Can you suggest any other solution to get rid of this problem?

The end of the log file reads:

dumping /fiocom/, unit =3D 3 NFiles =3D =A0 =A0 1 SizExt =3D =A0 =A0524288 = WInBlk =3D
512
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0defal =3D T LstWrd =3D =A0 =A0 =A0 6= 7072 FType=3D2 FMxFil=3D10000

=A0Number =A0 =A0 =A0 =A0 =A0 0
=A0Base =A0 =A0 =A0 =A0 20480
=A0End =A0 =A0 =A0 =A0 =A067072
=A0End1 =A0 =A0 =A0 =A0 67072
=A0Wr Pntr =A0 =A0 =A020480
=A0Rd Pntr =A0 =A0 =A020480
=A0Length =A0 =A0 =A0 46592
=A0Error termination in NtrErr:
=A0NtrErr Called from FileIO.

Regards.

Serdar Badoglu
Gazi University

-=3D This is automatically added to each message by the mailing scrip= t =3D- = or use:E-mail to administrators: CHEMISTRY-REQUEST|a|ccl.net<mailto:CHEMISTRY-REQUEST|a|ccl.net> or usehttp://www.ccl.net/chemistry/sub_= unsub.shtml<br--_000_A7C78D2AEE62DB40B9CB1ADE9D5990A23342E346QUORRAr= ichmonde_
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That error also comes when there is working file that is larger than= the allotted memory.  You should check the %mem keyword to make s= ure enough memory has been allotted. MP2 is much more memory intensive than= DFT.<o:p></o:p>
<o:p> </o:p>
Sam<o:p></o:p>
<o:p> </o:p>
Samuel A. Abrash 
Department of Chemistry<o:p></o:p>
Coordinator, Environmental Studies Progrram 
University of Richmond 
Richmond, VA 23173 
Phone (Gottwald):  804-289-8248<o:p></o:p>= 
Phone (International Center): 804-484-1473 
Fax:  804-287-1897 
E-mail:  <a href=3D"mailto:sabrash,+,richmond.edu">sabrash,+,richmond.edu</a> 
Web-page:  <a href=3D"http://oncampus.richmond.edu/~sabrash&q= uot;>http= ://www.richmond.edu/~sabrash</a><o:p></o:p></span&= gt;
"That's one of the tragedies of this life, that the men= who are most in need of a beating are always enormous." Rudy Vale= e, as J. D. Hackensacker, III, in the Preston Sturges Film "The Pa= lm Beach Story"<o:p></o:p>
<o:p> </o:p>
From: owner-chemistry+sabrash=3D=3Drichmond.edu,+,ccl.net [mailto:owner-chemistry+sabrash=3D=3Drichmond.edu,+,ccl.net]
On Behalf Of Reis Heribert hreis]![eie.gr 
Sent: Thursday, March 14, 2013 11:39 AM 
To: Abrash, Sam 
Subject: CCL: DFT and MP2<o:p></o:p></spa= n>
<o:p> </o:p><= ;/p>
<div>
<div>
<div>
Dear Serdar,<o:p></o:p>&= lt;/p>
</div>
That looks like an file-IO problem. Can you include a bit more of the = end of the file, so that one can see which link produced the error?<o:p&= gt;</o:p>
</div>
Heribert<o:p></o:p></= p>
<div>
<o:p> </o:p>
<div>
On Thu, Mar 14, 2013 at 3:25 AM, Ser= dar Badoglu serdarbadoglu^^^<a href=3D"http://gmail.com" target=3D"_blank"&g= t;gmail.com</a> &a= mp;lt;<a href=3D"mailto:owner-chemistry|a|ccl.net" target=3D"_blank">owner-chemistry|a|ccl.net</a>> wrot= e:<o:p></o:p>
 
Sent to CCL by: "Serdar  Badoglu" [serdarbadoglu= [a]<a href=3D"http:/= /gmail.com" target=3D"_blank">gmail.com</a>] 
Hi CCLers, 
 
I need to renew my DFT calculations with MP2. I had no problems while I was= 
calculating the same molecule at B3LYP/6-31G* and 6-311++G*= * levels. But at 
MP2 level no matter what I have done I get errors. I've tried to distor= t 
slightly the input geometry, but no change. I've tried to increase the = number 
of cycles (maxcycle keyword), again no change. Can you suggest any other<= ;br>
solution to get rid of this problem? 
 
The end of the log file reads: 
 
dumping /fiocom/, unit =3D 3 NFiles =3D     1 SizExt =3D =    524288 WInBlk =3D 
512 
            &nbsp= ;      defal =3D T LstWrd =3D   &nb= sp;   67072 FType=3D2 FMxFil=3D10000 
 
 Number           0&l= t;br>
 Base         20480 <= br>  End          67072&l= t;br>
 End1         67072 <= br>  Wr Pntr      20480 
 Rd Pntr      20480 
 Length       46592 
 Error termination in NtrErr: 
 NtrErr Called from FileIO. 
 
Regards. 
 
Serdar Badoglu 
Gazi University 
 
 
 
-=3D This is automatically added to each message by the mailing script =3D-= <br 
 
 
E-mail to subscribers: <a href=3D"mailto:CHEMISTRY|a|ccl.net" target=3D"_blank">CHEMISTRY|a|ccl.net</a> or use:<br&g= t;
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Before posting, check wait time at: <a href=3D"http://www.ccl.net" target=3D"_b= lank">
http://www.ccl.net<= /a> 
 
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RTFI: <a href=3D"http://www.ccl.net/chemistry/aboutccl/instr= uctions/" target=3D"_blank">
http://www.ccl.net/chemistry/aboutccl/instructions/</a><= ;br>
 
<o:p></o:p>
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--
Serdar BADO=D0LU, Ph.D.
Gazi =DCniversit= esi Fizik B=F6l=FCm=FC

--
= Serdar BADO=D0LU, Ph.D.
Gazi =DCniversitesi Fizik B=F6l=FCm=FC
--f46d0447f3822463d104d7ece67d--