> > WARNING: There is a bond of 3.265214 angstroms between:
> > ------- .R<F3S 1453>.A<S3 3> and .R<F3S 1453>.A<S4 4>
> > WARNING: There is a bond of 3.432639 angstroms between:
> > ------- .R<F3S 1453>.A<S2 2> and .R<F3S 1453>.A<S3 3>
>
> Looks like you have some long bonds in your prep file - do these agree
> with experiment?
Note that you have S2-S3 and S3-S4 bonds. That doesn't match the
topology picture you sent, which has alternating S/Fe in a ring.
Bill
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Received on Wed Sep 17 2008 - 03:11:03 PDT
