 Etot  =    -1047.461573
 Ekin  =     1056.018697
 Ecoul =      437.444433
 Eenuc =    -2495.323031
 Exc   =      -45.601672
 1s       -215.331849
 2s        -24.663763
 2p        -20.823552
 3s         -2.957859
 3p         -1.926185
 3d         -0.373654
