Multiplicity not specified

[Conrad]

Dear Megha,

I suspect the first part of the output :


>    Multiplicity                                                   not 
> specified
>
>     S      2.00  2.00  2.00  2.00
>
>     P      6.00  6.00
>
>     D      6.00
>
>
>
is coming from the atomic code. The other parts you've mentioned seem to 
indicate that the code is behaving as instructed. The usual disclaimers 
about whether to trust your results or not apply.

Best wishes,
Conrad
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