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26 lines
570 B
26 lines
570 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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OPT=(MAXITER=1000 OPTTYPE=1) |
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DCDFTB input generated from CMMDE code |
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4 |
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O 2 -0.1575 |
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O-O.skf O-N.skf O-C.skf O-H.skf |
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N 2 -0.1535 |
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N-O.skf N-N.skf N-C.skf N-H.skf |
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C 2 -0.1492 |
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C-O.skf C-N.skf C-C.skf C-H.skf |
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H 1 -0.1857 |
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H-O.skf H-N.skf H-C.skf H-H.skf |
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8 0 1 |
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C 1.02750 0.06220 0.07258 |
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O 0.41713 0.96572 -0.47632 |
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N 0.41274 -0.96123 0.69434 |
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N 2.37194 0.00549 0.10703 |
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H -0.59789 -0.96174 0.69465 |
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H 0.90681 -1.70927 1.14879 |
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H 2.87777 0.75325 -0.34724 |
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H 2.88290 -0.73421 0.55642 |
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