Convergence problems on a B3LYP geometry optimisation of an heme group

[salome.ll...@gmail.com]

Dear all, 

I am running a geometry optimisation of a heme group bound to different ligands and the calculation runs just fine but it fails to converge. I get as close as 2 convergence check accomplished, but I have restarted the calculation 4 times already and it doesn't seem to improve anything. 

Could you help me sort this out? 

Thank you very much in advance, 

Salomé

[mdsimula...@gmail.com]

Let it keep going...you may have started from a geometry that was far from a stationary point.