 Etot  =      -74.527410
 Ekin  =       74.178813
 Ecoul =       36.409873
 Eenuc =     -177.279326
 Exc   =       -7.836770
 1sD       -18.766963
 1su       -18.713693
 2sD        -0.915554
 2su        -0.801638
 2pD        -0.381133
 2pu        -0.272349
