 Etot  =     -241.669101
 Ekin  =      241.640910
 Ecoul =      112.816539
 Eenuc =     -578.755072
 Exc   =      -17.371477
 1s        -55.207393
 2s         -3.947304
 2p         -2.562041
 3s         -0.287583
 3p         -0.102311
