 Etot  =     -458.664179
 Ekin  =      457.758293
 Ecoul =      202.772337
 Eenuc =    -1092.568993
 Exc   =      -26.625816
 1s       -100.369229
 2s         -9.187993
 2p         -7.039982
 3s         -0.754458
 3p         -0.320380
