 Etot  =     -459.875870
 Ekin  =      461.093903
 Ecoul =      203.227774
 Eenuc =    -1097.740075
 Exc   =      -26.457471
 1s       -100.587032
 2s         -9.239294
 2p         -7.038854
 3s         -0.759676
 3p         -0.319887
