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Sahasranaman Mahalakshmi lakshmi at mail.chem.tamu.edu
Thu Mar 15 16:21:08 GMT 2001


 Dear Molpro-users,


 I have been trying to run an MCSCF geometry optimization   
 for B3N anion molecule (C2V geometry). I get an error at
 the SCF program. The error message is written below 
 

 Error Message


 PROgram RHF-SCF (open shell) 
 
 NUmber of electrons:  13+  10-  SPace SYmmetry=2
 Spin Symmetry=Quartet

 COnvergence thresholds: 3.16E-06(Density)  1.00E-07(energy)
  Max. number of Iterations:  60
  Interpolation Type:  DIIS
  Interpolation STEPS:  2(START)   1(STEP)
  LEVEL SHIFTS:    -0.30(closed) 0.00(open)

  ?ERROR IN GET_INFO: NO DUMP RECORD: 2100.2

  Please let me know how to correct this error. I am also 
  attaching the input file which is named as   
  B3N.avdz.optgeom.  Thank you very much for your help.

  Thanking You,
  Mahalakshmi


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