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Frame 0, Iteration: 100
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H 20.627002 -0.627001 -0.627006
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H -0.626998 -0.627005 20.626994
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H -0.614995 19.334984 0.626994
H 0.638982 19.334985 -0.627017
C 0.012001 19.963001 0.000004