All atoms 0.076
By each kind of atoms: H 0.0716
Whether it is necessary to carry out at such distinctions calculation
hessian for structure 2?
First, it will be long and expensively. Secondly, under the remark from
Sanya, "it is not recommended to calculate hessians in PCM because of
numerical instabilities and some other computational problems."
I ask the help in my problem.