 Etot  =     -525.946195
 Ekin  =      524.969812
 Ecoul =      231.458124
 Eenuc =    -1253.131982
 Exc   =      -29.242149
 1s       -113.800134
 2s        -10.794172
 2p         -8.443439
 3s         -0.883384
 3p         -0.382330
