Molpro Frequencies with rohf

[Anthony P. Scott]

Fellow Molpro users,

A person in our research group is looking at the methane-H-methyl 
radical system.

The TS for H transfer is D3d and she has determined the optimized 
geometry and vibrational frequencies with gaussian98 at rohf/6-31g(d).

In preparation for a CCSD(T) calculation she has attempted to 
reproduce the rohf geometry and frequencies with molpro (2000.6).

She is able to confirm the optimized geometry found with molpro is 
the same as found with G98 (same energy to 5 decimal places etc etc - 
even though the molpro calculation has the symmetry reduced to c2h) 
but the frequencies are rubbish.

We have tried a WF card as well as an OCC card and are using INT,,cart.
We have reduced the d3d to c2h symmetry.

Does any one have any suggestions or pointers on how to achieve this 
calculation.

Here is the input deck we have used for the rohf optimization and 
frequency determination:

  ***,TS for hydrogen abstraction from methane by methyl radical
  memory,350.0,M;
  BASIS=6-31G*
  ch=1.3365451,ang
  ch2=1.08041267,ang
  hch=105.89379729
  ch3=1.08041021,ang
  hch2=105.89420982
  dh=60.00417931
  GEOMETRY
  C
  H 1 ch
  X 2 2.0 1 90.
  C,2,ch,3,90.0,1,180.0
  H,4,ch3,2,hch2,3,180.
  H,1,ch3,2,hch2,3,0.0
  H,4,ch2,2,hch,6,-dh
  H,4,ch2,2,hch,6,dh
  H,1,ch2,2,hch,5,dh
  H,1,ch2,2,hch,5,-dh
  ENDG

   int,,cart;
   rhf;
   wf,19,3,1;
   !uccsd(t);
   optg,gaussian;
   method,ah
   show,ch,ch3,ch2,hch,hch2,dh
   coord,zmat

!ROOT,2
   FREQUENCIES;
   print,imag;
   thermo,sym=C2h;
   print, thermo;
   print, low
    ---

Thanks in advance,

Tony
-- 
______________________________________________________________________________
Dr. Anthony P. Scott,
Computational Quantum Chemistry Group,   Office Ph.: 61-2-6125-3573
Research School of Chemistry,            Dept. Ph.:  61-2-6125-3637
Australian National University,          Fax:        61-2-6125-0750
Canberra, ACT 0200,                      E-mail:     Anthony.Scott at anu.edu.au
AUSTRALIA.
______________________________________________________________________________