H2O                                      
   1.00000000000000     
     8.0    0.0000000000000000    0.0000000000000000
     0.0000000000000000    8.0    0.0000000000000000
     0.0000000000000000    0.0000000000000000  8.0
   O  H
    1  2
C 
3.5360653885        3.6673073935        6.799732129
3.2554112781        2.9839308150        6.1694349269
3.1002934380        4.4789313197        6.4924670690
