 Etot  =      -37.037413
 Ekin  =       36.830755
 Ecoul =       14.932095
 Eenuc =      -84.374377
 Exc   =       -4.425885
 1sD       -10.504710
 1su       -10.481542
 2sD        -0.966338
 2su        -0.903837
 2pD        -0.655300
 2pu        -0.592747
