Updates for increased rotational constant testing #225
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This is the geometry from Gaussian09/irc_point.log, run with and without symmetry. The original Gaussian calculation was run without symmetry. With symmetry, DALTON automatically detects the largest Abelian subgroup as Cs, same as Gaussian with symmetry. Gaussian with `symm=loose` detects C3v.
This is necessary now that OrcaIRTest looks for rotational constants.
...that is needed for more precise rotational constants.
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These aren't regressions, since there's nothing here that parses but to incorrect values, but are