> Here is the Gaussian developers definition
> My version, being more of a chemist then a programmer, is this:
> In general, gaussian looks for symmetry within the molecule to
> simplify the calculations.
> Using this command instructs Gaussian to
> optimize the structure in the Z-matrix format, and thus, no "standard
> orientation" output is defined, and the heading is missing. Reverting
> back to the Water molecule, the O-H bond lengths would be treated
> separately, and optimized individually.
> I hope this explanation helps, although I am unsure as to how
> accurate it is.
Good enough for me.
> As for the coordinates::
> In the files sent to you, geometry optimizations where not necessary, as
> optimized geometries were used as input, simply to test the NoSymm
> operator. Instead of standard orientation, it list the coordinates under
> "input orientation". This may be the title that you are looking for.
OK, that is the data that I need.
> Aside from all this, I should point out that at present, JMol searches for
> the coordinates systems, and loads the first one that it finds. This is
> fine for single point calculations, but in geometry optimizations, it can
> be misleading. Opening an entire Gaussian output file displays the
> 'input' geometry, and not the 'output' geometry, which would be the last
> set of coordinates listed.
I believe that the GaussianReader should be selecting the *last* geometry
in the file, not the first.
If it is not picking the last set off coordinates, then it is a bug.