 Etot  =     -340.270245
 Ekin  =      340.901903
 Ecoul =      147.863272
 Eenuc =     -807.639291
 Exc   =      -21.396130
 1sP       -76.567487
 2sP        -6.746077
 2pM        -4.987561
 2pP        -4.953937
 3sP        -0.856573
 3pM        -0.527262
 3pP        -0.524774
