CCL:G: Freezing atoms in MM layer for ONIOM

[Daniela Dogaru <danutzadb77,yahoo.com>]

 Sent to CCL by: Daniela Dogaru [danutzadb77]~[yahoo.com]
  Need to have at least 3 QM atoms frozen
  Error termination via Lnk1e in ......
 Take care!
 Daniela
 --- "richard j hart ric_hart:hotmail.com"
 <owner-chemistry]-[ccl.net> wrote:
 >
 > Sent to CCL by: "richard j hart"
 > [ric_hart.:.hotmail.com]
 > Hello,
 >
 > I am trying to optimize one small part of an enzyme
 > (QM layer) while keeping the
 > surrounding amino acids as a fixed force field (MM
 > layer). Ultimately, I will
 > want to get out hyperfine couplings.
 >
 > I have fixed the atoms in the molecule specification
 > using -1 in place of the
 > zero. (I also tried -2). e.g.:
 >
 >  C-C_R                -1   -3.06092  -7.01089
 > 6.42213  M
 >
 > My route section:
 >
 > # opt=loose oniom(b3lyp/6-31g(d):uff=qeq) nosymm
 > geom=connectivity scf
 >  =conver=6
 >
 > My error message:
 >
 >   Eigenvalues ---
 > 1000.000001000.000001000.000001000.000001000.00000
 >      Eigenvalues ---
 > 1000.000001000.000001000.000001000.000001000.00000
 >      Eigenvalues --- 1000.00000
 >  RFO could not converge Lambda in  999 iterations.
 >  Linear search not attempted -- first point.
 >  Steepest descent instead of Quadratic search.
 >  Maximum step size (   0.300) exceeded in Quadratic
 > search.
 >     -- Step size scaled by   0.013
 >  Iteration  1 RMS(Cart)=  0.18075693 RMS(Int)=
 > 0.01388409
 >  Iteration  2 RMS(Cart)=  0.14954421 RMS(Int)=
 > 0.00504281
 >  Iteration  3 RMS(Cart)=  0.00899985 RMS(Int)=
 > 0.00064957
 >  Iteration  4 RMS(Cart)=  0.00009705 RMS(Int)=
 > 0.00064921
 >  Iteration  5 RMS(Cart)=  0.00000000 RMS(Int)=
 > 0.00064921
 >  Need to have at least 3 QM atoms frozen
 >  Error termination via Lnk1e in
 >
 /software/horace/applications/gaussian03/g03/l103.exe
 > at Sun Feb 10 09:14:01
 > 2008.
 >  Job cpu time:  0 days  0 hours 13 minutes  3.4
 > seconds.
 >  File lengths (MBytes):  RWF=    376 Int=      0
 > D2E=      0 Chk=     36 Scr=
 > 8
 >
 > Thank you for your help,
 > Regards,
 > Richard Hart (ric_hart[A]hotmail.com)
 >
 >
 >
 > -= This is automatically added to each message by
 > the mailing script =-
 > To recover the email address of the author of the
 > message, please change
 > the strange characters on the top line to the ]-[
 > sign. You can also
 > look up the X-Original-From: line in the mail
 > header.>
 > E-mail to administrators: CHEMISTRY-REQUEST]-[ccl.net
 > or use>
 > Before posting, check wait time at:
 > http://www.ccl.net>;
 Conferences:
 >
 http://server.ccl.net/chemistry/announcements/conferences/
 >
 > Search Messages: http://www.ccl.net/htdig  (login:
 > ccl, Password: search)
 >
 > If your mail bounces from CCL with 5.7.1 error,
 > check:>
 > RTFI:
 > http://www.ccl.net/chemistry/aboutccl/instructions/
 >
 >
 >
 
 ____________________________________________________________________________________
 Looking for last minute shopping deals?
 Find them fast with Yahoo! Search.  http://tools.search.yahoo.com/newsearch/category.php?category=shopping