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17 lines
312 B
17 lines
312 B
DC=FALSE |
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SCC=(THIRDFULL=TRUE DAMPXH=TRUE DAMPXHZETA=4.0 LC=false ECONV=1e-06 DCONV=1e-06) |
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DCDFTB input generated from CMMDE code |
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2 |
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N 2 -0.1535 |
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N-N.skf N-H.skf |
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H 1 -0.1857 |
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H-N.skf H-H.skf |
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4 0 1 |
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N -3.92638 2.02046 -0.01511 |
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H -2.88327 2.03305 0.00110 |
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H -4.26440 3.00059 -0.13170 |
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H -4.26440 1.66429 0.90542 |
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