 Etot  =    -1776.207876
 Ekin  =     1774.348340
 Ecoul =      763.680544
 Eenuc =    -4246.298734
 Exc   =      -67.938026
 1s       -345.325662
 2s        -41.880292
 2p        -36.998361
 3s         -4.927803
 3p         -3.377383
 3d         -0.751534
 4s         -0.516174
