# Total Energy
# Total Energy (Hartree) vs Optimization Step Number
#                  X                   Y
        1.0000000000     -542.5315700180
        2.0000000000     -542.5495428060
        3.0000000000     -542.5515986820
        4.0000000000     -542.5520411620
        5.0000000000     -542.5521079670
        6.0000000000     -542.5521129540
        7.0000000000     -542.5521146270
        8.0000000000     -542.5521146270
