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*comdeck $Revision: 7.8 $
*-------------------------------------------------------------------------------
* Molecule: water (H2O)
* Basis: 6-31G*
* Symmetry: No
* Features tested: SEWARD GUESSORB, SCF, ALASKA(Numerical), SLAPAF, Mckinley(Numerical)
* Responsible person: R. Lindh
* Comments:
*-------------------------------------------------------------------------------
>>export MOLCAS_NOCHECK=POTNUC
>>export MOLCAS_THR=2
>>> SET MAXITER 200 <<<
>>> DO WHILE <<<
 &SEWARD &END
Title
 H2O geom optim, using the 6-31G** basis

Basis set
H.6-31G**
     H1             1.430112	   1.114392	  0.000000 	       
     H2            -1.430112	   1.114392	  0.000000   
End of basis

Basis set
O.6-31G**
     O            0.000000      -0.007100       0.000000 	  
End of basis

End of input

 &SCF &End
LumOrb
Occupation
5
End of Input

 &MBPT2 &End
End of Input

*Alaska

 &Slapaf &End
End of Input
>>>> ENDDO <<<<
>>export MOLCAS_THR=1
 &Mckinley &End
Pert
Hess
End of Input