FORCE succeeds for A' but fails for A"

[Clayton Mulvihill]

Hi all, 

I am trying to run a simple gradient calculation for two states of triplet N2O: an A' state and A" state. The geometry is the same for both state and is slightly bent, so the two states are not degenerate (not sure if that matters). I am doing this at the CCSD(T)-F12b/cc-pvtz-f12 level. 

Here are my simplified inputs for the two states (the full inputs are attached as a1.inp and a2.inp). As you can see, the only difference between the two inputs is a "2" in the irrep specification.

A' input

symmetry, x  ! x = C_s symmetry

{rhf;wf,22,1,2}

ccsd(t)-f12b

force;varsav

A" input

symmetry, x  ! x = C_s symmetry

{rhf;wf,22,2,2}

ccsd(t)-f12b

force;varsav

The FORCE command works fine for the A' state:

         NN          GRADX             GRADY         GRADZ

    1.0D+00    0.00000000D+00    2.78432959D-02    0.00094163

    2.0D+00    0.00000000D+00   -1.14203798D-01   -0.00509716

    3.0D+00   -8.28989438D-18    8.63605018D-02    0.00415553

 CCSD(T)-F12B/cc-pVTZ-F12 energy=   -184.007735085912

    CCSD(T)-F12B         RHF-SCF    CCSD(T)-F12B         RHF-SCF

   -184.00773509   -183.34157409   -184.37102044   -183.72946813

 **********************************************************************************************************************************

 Molpro calculation terminated

However, for the A'' state, I get the following error message when the FORCE program is called:

 Recomputing wavefunction at initial geometry

 Incorrect occupation. noc=  12  ncl=  11  nelec=  22  ms2= 2

 GLOBAL ERROR fehler on processor   0

(The full outputs are attached as a1.out and a2.out.) Does this error make sense to anyone? I wonder if the error has something to do with the Cs symmetry that I'm enforcing. However, I don't actually know how to specify the A" state without explicitly enforcing Cs symmetry, so I can't try turning it off...

Any help would be greatly appreciated.

-Clayton