 Etot  =     -941.678904
 Ekin  =      940.377057
 Ecoul =      395.162964
 Eenuc =    -2234.347114
 Exc   =      -42.871811
 1s       -195.224014
 2s        -21.815346
 2p        -18.435189
 3s         -2.526904
 3p         -1.610516
 3d         -0.204634
 4s         -0.175968
