 Etot  =      -24.353614
 Ekin  =       24.172451
 Ecoul =       11.528234
 Eenuc =      -56.516740
 Exc   =       -3.537559
 1sD        -6.563384
 1su        -6.550876
 2sD        -0.360441
 2su        -0.318624
 2pD        -0.150853
 2pu        -0.113184
