 Etot  =     -526.922988
 Ekin  =      528.726456
 Ecoul =      223.494144
 Eenuc =    -1250.512001
 Exc   =      -28.631587
 1s       -114.611399
 2s        -11.371966
 2p         -8.954282
 3s         -1.345230
 3p         -0.816132
