Hello,

I am doing a single point population analysis for [F5]- in a pentagonal planar structure using the rob3lyp functional and LANL2DZ basis set using the g09 software.

I am having trouble with convergence as I keep getting the following error message:

Annihilation of the first spin contaminant:

S**2 before annihilation 2.0000, after 2.0000

Convergence failure -- run terminated.

I have attempted the following keywords to help with the issue of spin contamination: SCF=(maxcycles=1024), use=L506, integral=grid=ultrafine.

Are there anymore solutions that I could use that would help me converge the restricted open-shell b3lyp calculation?

I appreciate any help!

Thank you.

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