Large couplings for ET calcs

  Thanks, I could get it with your deck. I figured the overlap was symptomatic of the problem, but I was expecting an Inf (or stars) coupling if the overlap were really 1.0 between the reactant and product wavefunctions. It came down to requiring "noautosym" to be present. Now I see, symmetrizing the wavefunctions forced the solutions to delocalize despite the localized fragment guess.