Refactor Orca Calculator to Match New Templates - Second Round

This is the continued work on !2571 (merged).

I tried to combine the work from !2699 (merged) with !2571 (merged) to make the new layout also return the last occurrence of the energy.

One test still fails, I hope someone can give me input on how to test the version function properly. Somehow the idea is to get the version information from the executable, not sure how this is supposed to work though?!

Then there is the suggestion by @argon214, to include a check for specific runtypes. I would again argue strongly against forcing engrad into the input, as for many uses of ORCA it is just not computationally feasible (basically for any high-level method). Also, the xyzfile is written by default, so I don't see the need to add this either.

Feedback and help to get this done are very welcome!