 Etot  =     -525.351708
 Ekin  =      524.405209
 Ecoul =      222.915201
 Eenuc =    -1243.839462
 Exc   =      -28.832655
 1s       -114.320786
 2s        -11.303467
 2p         -8.954227
 3s         -1.337427
 3p         -0.816635
