H2O-32-frc-1.xyz 4.94 KB
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       6
 i =        0, time =        0.000, E =       -34.3303964710
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       6
 i =        1, time =        0.500, E =       -34.3297789925
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       6
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       6
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       6
 i =        4, time =        2.000, E =       -34.3277542904
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       6
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       6
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       6
 i =        7, time =        3.500, E =       -34.3287040522
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       6
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       6
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       6
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