From owner-chemistry(+ at +)ccl.net Mon Oct  2 08:46:00 2006
From: "cercis morera morera2004+/-yahoo.com" <owner-chemistry++server.ccl.net>
To: CCL
Subject: CCL: Question on Oniom calculation with gaussian 03
Message-Id: <-32687-061002074134-3639-eUiEw27aDNyOdj4fEPZBhw++server.ccl.net>
X-Original-From: cercis morera <morera2004**yahoo.com>
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Date: Mon, 2 Oct 2006 03:41:28 -0700 (PDT)
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Sent to CCL by: cercis morera [morera2004**yahoo.com]
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Hello everybody, I´m doing an Oniom calculation with 3 layers, and I get the following message
  ALL CONVERGERS ARE NOW FORCED ON SHIFT=1000, PULAY ON, CAMP-KING ON AND ITERATION COUNTER RESET
  
the previous message is present in the output after every cycle of 3-point extrapolation 
and finally it shows the following error 
  Error in Pulay, LFock= 5 NFock1= 7 EMat(L,L)= 5.85D-15
Error termination via Lnk1e in h:\program files\l402.exe at Sun Oct 1 18:37:38 2006.
Job cpu time:  0 days  7 hours  7 minutes 24.0 seconds.
File lengths (MBytes):  RWF=     50 Int=      0 D2E=      0 Chk=     30 Scr=
  here is the keywords I used :
  # ONIOM (B3lyp/6-31g:AM1:UFF) opt test
  Somebody have already  meet this kind of problems????
   
  Thank you in advance !!!!!!!



 		
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<div>Hello everybody, I´m doing an Oniom calculation with 3 layers, and I get the following message</div>  <div>ALL CONVERGERS ARE NOW FORCED ON SHIFT=1000, PULAY ON, CAMP-KING ON AND ITERATION COUNTER RESET<BR>&nbsp; <BR>the previous message is present in the output after every cycle of 3-point extrapolation <BR>and finally it shows the following error&nbsp;<BR>&nbsp; Error in Pulay, LFock= 5 NFock1= 7 EMat(L,L)= 5.85D-15<BR>Error termination via Lnk1e in h:\program files\l402.exe at Sun Oct 1 18:37:38 2006.<BR>Job cpu time:&nbsp; 0 days&nbsp; 7 hours&nbsp; 7 minutes 24.0 seconds.<BR>File lengths (MBytes):&nbsp; RWF=&nbsp;&nbsp;&nbsp;&nbsp; 50 Int=&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0 D2E=&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0 Chk=&nbsp;&nbsp;&nbsp;&nbsp; 30 Scr=</div>  <div>here is the keywords I used :</div>  <div><STRONG># ONIOM (B3lyp/6-31g:AM1:UFF) opt test</STRONG></div>  <div>Somebody have already&nbsp; meet this kind of problems????</div>  <div>&nbsp;</div>  <div>Thank you in
 advance !!!!!!!<BR><BR></div><p>&#32;
		<hr size=1>Do you Yahoo!?<br> Everyone is raving about the <a href="http://us.rd.yahoo.com/evt=42297/*http://advision.webevents.yahoo.com/mailbeta"> all-new Yahoo! Mail.</a>
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