Constraint optimization
=======================

This input runs 3 calculations on the water molecule. In all 3 calculations
one OH bond length is constraint, the other one is optimized as well as the
bond angle. However the geometries are specified slightly differently:

h2o_c1:  The symmetry option is used to turn all symmetry off. 
         The resulting calculation works as it should.

h2o_c2v: The input geometry is symmetric but the constraint is asymmetric
         and autosym is not turned off. 
         The resulting calculation optimizes everything even the constraint
         bondlength. THIS IS WRONG!!!

h2o_cs:  The input geometry is asymmetric otherwise everything is the same
         as with the h2o_c2v geometry. 
         The resulting calculation correctly sees the two bondlengths as 
         different and applies the constraints in the correct way.

If correct then all three calculations should arrive at the same answer.
At the moment they do not. The baseline in this directory has been manually
constructed by copying the geometry optimization output for the h2o_c1 
geometry to replace the incorrect results for the h2o_c2v geometry. At the
moment this is the best guess for what the correct output should look like.
