Dear all,

I try to perform a structure optimization of the first excited singlet state of phenol using the jobex script of turbomole version 5.8. The internals (which are generated automatically from cartesians using iaut and imet) are all set active (#k), despite one, which I set fixed (#f) by purpose to a certain value, because I want to displace the geometry along this coordinate, relaxing all remaining ones. Nevertheless, the optimization always leads to a completely relaxed molecule i.e. also the fixed coordinate is relaxed. What am I doing wrong?

Many thanks for your help.

Michael