xtb
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Fix copying of TMolecule
By some reason, GCC 12.2 does not copy some data between TMolecule objects and, therefore, there is some trash in output like (it is xtbopt.xyz):
This patch fixes it. Not sure that I found all places, but at least GFN2 geometry optimizations work well.
@foxtran does this still fix a problem? If yes, I would merge it
I would prefer to implement check in LLVM flang firstly to find all problematic places.