 Etot  =     -850.877587
 Ekin  =      856.425137
 Ecoul =      350.734681
 Eenuc =    -2018.765567
 Exc   =      -39.271839
 1s       -178.330152
 2s        -19.916340
 2p        -16.572660
 3s         -2.555694
 3p         -1.695678
 3d         -0.428476
 4s         -0.388952
