CCL:G: Gaussian error : any help?



 Sent to CCL by: =?big5?B?vkcgqXmp+g==?= [honestcym=hotmail.com]
 Hi,
 
Please check the output file of your calculation. Then you will find that the job actually fails to converge in the end. Consequently, the program stoped via link 9999 automatically. There are several ways to restart your job. First, increases the total number of SCF iterations using the keyword " MaxCycle=N ". Second, continue your calculation from the last updated geometry if your job is to optimize the structure. As for the other methods, please refer to the manual of gaussian program which provides several alternatives to solve the convergence problem.
 Yi-Ming Cheng
 
From: "Mahmud Jelill mjelill!^!hiroshima-u.ac.jp"
 <owner-chemistry-$-ccl.net>
 
 Reply-To: "CCL Subscribers" <chemistry-$-ccl.net>
 To: "Cheng, Yi ming " <honestcym-$-hotmail.com>
 Subject: CCL:G: Gaussian error : any help?
 Date: Thu, 1 Jun 2006 08:56:52 -0400
 Sent to CCL by: "Mahmud Jelill" [mjelill###hiroshima-u.ac.jp]
 This is a multi-part message in MIME format.
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 Dear CCLers,
  I have this error reoccuring with a number of different calculations
  sometimes at the beginning sometimes after a day or so calculation
  time.  Any help?
   Error termination request processed by link 9999.
  Error termination via Lnk1e in /usr/local/intel/g03/l9999.exe at Thu =
 Jun  1 16:23:59 2006.
  Job cpu time:  0 days  5 hours 22 minutes 24.2 seconds.
  File lengths (MBytes):  RWF=3D     11 Int=3D      0 D2E=3D      0 =
 Chk=3D      4 Scr=3D      1
   Job cpu time:  0 days  5 hours 16 minutes 17.5 seconds.
 Best regards
 M Jelill
 ******************************************
 ******************************************
 Mahmud Jelill
 Center for Quanrum Life Science and,
 Graduate School of Science,
 Hiroshima University,
 Kagamiyama 1-3-1 ,Higashi Hiroshima, =20
 Hiroshima=20
 Japan, 739-8526
 ******************************************
 ******************************************
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 <META http-equiv=3DContent-Type content=3D"text/html;
 charset=3Dgb2312">
 <META content=3D"MSHTML 6.00.2900.2873" name=3DGENERATOR>
 <STYLE></STYLE>
 </HEAD>
 <BODY bgColor=3D#ffffff>
 <DIV><FONT face=3DArial size=3D2>Dear CCLers,<BR>&nbsp;I
 have this error =
 reoccuring=20
 with a number of different calculations<BR>&nbsp;sometimes at the =
 beginning=20
 sometimes after a day or so calculation<BR>&nbsp;time.&nbsp;
 Any=20
 help?</FONT></DIV>
 <DIV>&nbsp;</DIV><FONT face=3DArial size=3D2>
 <DIV><BR>&nbsp; Error termination request processed by link =
 9999.<BR>&nbsp;Error=20
 termination via Lnk1e in /usr/local/intel/g03/l9999.exe at Thu Jun&nbsp; =
 1=20
 16:23:59 2006.<BR>&nbsp;Job cpu time:&nbsp; 0 days&nbsp; 5
 hours 22 =
 minutes 24.2=20
 seconds.<BR>&nbsp;File lengths (MBytes):&nbsp; =
 RWF=3D&nbsp;&nbsp;&nbsp;&nbsp; 11=20
 Int=3D&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0 =
 D2E=3D&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0=20
 Chk=3D&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 4 =
 Scr=3D&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;=20
 1<BR>&nbsp; Job cpu time:&nbsp; 0 days&nbsp; 5 hours 16
 minutes 17.5=20
 seconds.<BR></DIV>
 <DIV>Best regards</DIV>
 <DIV>&nbsp;</DIV>
 <DIV>M Jelill</DIV>
 <DIV>&nbsp;</DIV>
 <DIV>******************************************<BR>**********************=
 ********************<BR>Mahmud=20
 Jelill</DIV>
 <DIV>Center for Quanrum Life Science and,<BR>Graduate School of=20
 Science,<BR>Hiroshima University,<BR>Kagamiyama 1-3-1 ,Higashi =
 Hiroshima,&nbsp;=20
 <BR>Hiroshima <BR>Japan,=20
 739-8526<BR>******************************************<BR>***************=
 ***************************<BR></DIV></FONT></BODY></HTML>
 ------=_NextPart_000_000D_01C685A9.6A824F90-->
 
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