CCL:G: Two questions about ONIOM calculations: Gaussian03 vs Gaussian09

 Sent to CCL by: "M. Carmen  Ruiz Delgado" [maycaruiz+/-hotmail.com]
 Dear all,
 I would like to ask you two questions about ONIOM calculations in Gaussian:
 (1) I would like to use electronic embedding for a three-layer ONIOM
 calculation. In the gaussian manual it looks like this is possible, however, my
 calculation crashed with this final message:
 Rotational constants (GHZ):      0.0067026      0.0043168      0.0027992
  Leave Link  202 at Wed Nov 18 11:26:54 2009, MaxMem=  117964800 cpu:       0.1
  (Enter /export/apps/g03/l120.exe)
  Electronic embedding only for two layers
  Error termination via Lnk1e in /export/apps/g03/l120.exe at Wed Nov 18 11:26:55
 2009.
  Job cpu time:  0 days  0 hours  0 minutes 20.7 seconds.
 Here, it goes the keywords of my input file (in case someone could give me some
 advice):
 #p oniom(b3lyp/6-31+g*:AM1:uff=qeq)=EmbedCharge scf=(maxcyc=500,tight)
   # pop=chelpg nosym
 (2) For a two-layer oniom calculation, I have specified a type and a charge for
 the atoms in the high level region and I want to assign QEq charges for all
 atoms which have charge zero or were untyped. For that purpose, I have used the
 UnCharged keyword in the molecule specification input using the EmbedCharged
 scheme.I got an error when using gaussian09 while exactly the same input
 finishes successfully in Gaussian03.
 These are the keywords of my input file:
 #p oniom(b3lyp/6-31+g*:uff=uncharged)=embed scf=(maxcyc=500,tight)
 # pop=chelpg nosym
 This calculation is unsuccessfully completed in  Gaussian 09, Revision A.02,
 although it was successfully finished using Gaussian03 (when using exactly the
 same input).
 However, if I do not specified any particular charges for the atoms in the high
 level region (using just the keyword Qeq), the calculation is completed.
 This is the error that appears in the oputput:
  NMagM=    0.0000000   0.0000000   2.7928460   2.7928460   2.7928460   2.7928460
  Generating MM parameters.
  InvSVX failed for QEq1.
  Error termination via Lnk1e in /opt/g09/l101.exe at Mon Nov  2 16:47:03 2009.
  Job cpu time:  0 days  0 hours  0 minutes  0.5 seconds.
 I would really appreciate if someone could help me and give me some advice.
 Thank you so much in advance!
 Best regards,
 MCarmen.
 M. Carmen Ruiz Delgado, PhD
 School of Chemistry and Biochemistry
 Georgia Institute of Technology
 901 Atlantic Dr NW
 MSE Building 2100 C
 Atlanta, GA 30332-0400
 Phone: 404-385-8182