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14 lines
564 B
14 lines
564 B
Run semi-empirical minimization |
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&qmmm |
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qm_theory='AM1', grms_tol=0.0005, |
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scfconv=1.d-10, ndiis_attempts=700, qmcharge=0, |
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/ |
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6 C -3.9390 0.7940 0.0000 |
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8 O -3.8510 2.0130 0.0000 |
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7 N -5.1590 0.2090 0.0000 |
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7 N1 -2.8150 0.0390 0.0000 |
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1 H -6.0150 0.7840 0.0000 |
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1 H1 -5.2530 -0.8180 0.0000 |
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1 H2 -1.8860 0.4850 0.0000 |
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1 H3 -2.8700 -0.9900 0.0000 |
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