Subject: CCL:An error in the TS optimization

From: "Daniele Bellocchi" <[email-masked]>
Date: Fri, 14 Mar 2003 11:05:44 +0100

Dear All,
I started an eigenvalue-following transition state optimization in g98
but the run failed giving the following error message:

------------------------------------------------------------------------
--------------------
dumping /fiocom/, unit = 3 NFiles =     1 SizExt =    524288 WInBlk =
512
                   defal = T LstWrd =       66048 FType=2 FMxFil=10000

 Number           0
 Base         20480
 End          66048
 End1         66048
 Wr Pntr      20480
 Rd Pntr      20480
 Error termination in NtrErr:
 NtrErr Called from FileIO.

------------------------------------------------------------------------
---------------------

I used the following route for TS search:

# PM3 test opt=(EF,TS,calcfc,ModRed) scf=direct freq

Can anybody tell me how to solve this problem?Thanks a lot!

Regards,
Daniele Bellocchi
University of Perugia
Italy