Subject: ONIOM 2 levels

From: Monica <chmonica..at..techunix.technion.ac.il>
Date: Sun, 01 Feb 2004 21:31:53 -0800

Hello,

I have ONIOM 2 layers calculation failed with the following error message:

SCF Done:  E(RHF) =  -2029.29155165     A.U. after   17 cycles
              Convg  =    0.6294D-08             -V/T =  2.0005
              S**2   =   0.0000
  Range of M.O.s used for correlation:    36   193
  NBasis=   193 NAE=    55 NBE=    55 NFC=    35 NFV=     0
  NROrb=    158 NOA=    20 NOB=    20 NVA=   138 NVB=   138
  DE2Alg-SaveT2 allocation failure:  iend,mxcore=   8572108   6845985
  Error termination via Lnk1e in /usr/local/g98/l906.exe.
  Job cpu time:  0 days 10 hours 40 minutes 17.3 seconds.
  File lengths (MBytes):  RWF=  957 Int=    0 D2E=    0 Chk=    2 Scr=    1

Does anyone have an idea what this error message mean and how to handle it?

Thank you in advance,

Monica