Check if define did what it was supposed to do.
One task of scanBackBoneDisplacement.py didn't set the scfconv properly. Use sdg scfconv command to check that. Check scf damping as well. Check symmetry. Can I check more?
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One task of scanBackBoneDisplacement.py didn't set the scfconv properly. Use sdg scfconv command to check that. Check scf damping as well. Check symmetry. Can I check more?