Subject: Oniom problem in Gaussian 98

From: Mike Tallhammer <[email-masked]>
Date: Thu, 27 Mar 2003 10:43:27 -0500

I am trying to run an Oniom calc on a large system and I have specified the
calculation as follows in the header:

Oniom(B3LYP/6-31G(d):UFF) SP

First ONIOM calc on BH4 in NOS

 1 2,0 1

I'm doing this for a few frames of a trajectory file and some are working
but some are terminating with the following error:

ONIOM: generating new system at layer 2
 ONIOM: saving gridpoint 9
  3405 basis functions    10218 primitive gaussians
  1995 alpha electrons     1995 beta electrons
       nuclear repulsion energy    321931.9998387208 Hartrees.
 UFF calculation of energy.
 MO and density RWFs will be updated.
 Recover connectivity from rwf.
 EGHMM:  NBAlg=1 ICut=1 CutNB= 1.43E+03
 I=  907 IAn=  7 Valence= 4.
          JB=  1 J=  908 IAn=  6 IBT= 1 Dist= 1.47E+00
          JB=  2 J=  926 IAn=  1 IBT= 1 Dist= 1.00E+00
          JB=  3 J=  927 IAn=  1 IBT= 1 Dist= 1.00E+00
          JB=  4 J=  928 IAn=  1 IBT= 1 Dist= 1.00E+00
 I=  989 IAn=  8 Valence= 3.
          JB=  1 J=  934 IAn= 30 IBT= 1 Dist= 2.06E+00
          JB=  2 J=  990 IAn=  1 IBT= 1 Dist= 1.00E+00
          JB=  3 J=  991 IAn=  1 IBT= 1 Dist= 1.00E+00
 I=  995 IAn=  8 Valence= 3.
          JB=  1 J=  934 IAn= 30 IBT= 1 Dist= 1.98E+00
          JB=  2 J=  996 IAn=  1 IBT= 1 Dist= 1.00E+00
          JB=  3 J=  997 IAn=  1 IBT= 1 Dist= 1.00E+00
 I=  998 IAn=  8 Valence= 3.
          JB=  1 J=  934 IAn= 30 IBT= 1 Dist= 2.04E+00
          JB=  2 J=  999 IAn=  1 IBT= 1 Dist= 1.00E+00
          JB=  3 J= 1000 IAn=  1 IBT= 1 Dist= 1.00E+00
 I= 1157 IAn=  8 Valence= 3.
          JB=  1 J=  934 IAn= 30 IBT= 1 Dist= 2.01E+00
          JB=  2 J= 1158 IAn=  1 IBT= 1 Dist= 1.00E+00
          JB=  3 J= 1159 IAn=  1 IBT= 1 Dist= 1.00E+00
 I= 1169 IAn=  8 Valence= 3.
          JB=  1 J=  934 IAn= 30 IBT= 1 Dist= 2.02E+00
          JB=  2 J= 1170 IAn=  1 IBT= 1 Dist= 1.00E+00
          JB=  3 J= 1171 IAn=  1 IBT= 1 Dist= 9.99E-01
 Energy=   23.337427580412 NIter=   0.
 Dipole moment=   .000000   .000000   .000000
 ONIOM: generating new system at layer 1
 ONIOM: saving gridpoint 3
 ONIOM: restoring gridpoint 9
   285 basis functions      536 primitive gaussians
    64 alpha electrons       63 beta electrons
       nuclear repulsion energy      1271.3742221023 Hartrees.
 RHF requested, but multiplicity is not 1.
 Error termination via Lnk1e in /software/g98/l401.exe.
 Job cpu time:  0 days  0 hours  0 minutes 22.0 seconds.
 File lengths (MBytes):  RWF=   20 Int=    0 D2E=    0 Chk=    1 Scr=    1

I can't seem to figure out why some are working and some are not