 Etot  =    -1516.805505
 Ekin  =     1534.719054
 Ecoul =      649.913565
 Eenuc =    -3642.030376
 Exc   =      -59.407749
 1s       -300.315938
 2s        -35.933326
 2p        -30.985530
 3s         -4.051564
 3p         -2.615945
 3d         -0.336911
 4s         -0.214964
