 Etot  =     -397.635327
 Ekin  =      398.411116
 Ecoul =      177.039936
 Eenuc =     -949.084638
 Exc   =      -24.001741
 1s        -87.949376
 2s         -7.737587
 2p         -5.749477
 3s         -0.634502
 3p         -0.261260
