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77 lines
5.0 KiB
77 lines
5.0 KiB
75 |
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energy: -110.900309438622 gnorm: 0.000476956992 xtb: 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54) |
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Ni -0.09028575139017 1.05626187671734 -1.40032543609075 |
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P 1.49056983760457 0.00041561932325 -0.06080734861365 |
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P -1.88473572952286 0.44952590495561 -0.35657360892326 |
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N 1.02895663754726 1.10400736251903 -2.77720506088002 |
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C 2.06757557261967 1.53131952649438 -3.18332723538468 |
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C 3.20793685329482 1.91016245394040 -3.71383131252978 |
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C -2.28482439083287 1.13160979705768 1.28333774041920 |
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