You may pay attention to the followings:
1. The dependence of HOMO-LUMO gap on the chemical anchors;
2. The characteristics (pi or sigma, and localization) of HOMO and LUMO;
The wave function for the 41th MPSH for model C may be not correct, because it seems to be exactly same to that of the 40th one.
By the way, I think that it is not good to ask for help for analyzing the calculated data on this forum, except a collaboration.
