 Etot  =    -1776.573850
 Ekin  =     1774.693645
 Ecoul =      774.056522
 Eenuc =    -4257.166094
 Exc   =      -68.157922
 1s       -344.969756
 2s        -41.531323
 2p        -36.648765
 3s         -4.573041
 3p         -3.022363
 3d         -0.398944
 4s         -0.222725
