 Etot  =      -24.038275
 Ekin  =       23.877686
 Ecoul =        9.557870
 Eenuc =      -54.209497
 Exc   =       -3.264334
 1sD        -7.044297
 1su        -7.044297
 2sD        -0.713196
 2su        -0.713196
