Optimizing the geometry of organometallic molecule, problems

Interesting, if I had to guess it is Palladium causing issues. Between the sto-3g basis and and incorrect density fitting basis there are likely issues. One item to try is a def2-SVP basis which will likely still be much faster than direct and give you a better quality wavefunction.

Another option to try is scf_type disk as your computation is not that large it may be fairly quick to do.

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