Optimization problem

Subject:

if B is 1s22s22p1, what is Li?

Passfield:

Comments:
: Hi, : Recently, I tried to optimize a triatom molecule in Cs symmetry. There are three variables, which are two bond lengths and one bond angle. However, the optimization stuck at the initiate bond angle. The reason may be that the state density was a little high. Is there any method to solve this problem. : Thanks, : Dongwen