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【求助】这样的输出文件可用吗？
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计算一个铜配合物出现好几次WARNING，但是能正常结束，结果可以用吗？ WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 4 1 low occupancy (<1.9990e) core orbital found on C 7 1 low occupancy (<1.9990e) core orbital found on C 8 1 low occupancy (<1.9990e) core orbital found on C 9 1 low occupancy (<1.9990e) core orbital found on C 10 1 low occupancy (<1.9990e) core orbital found on C 12 1 low occupancy (<1.9990e) core orbital found on C 25 1 low occupancy (<1.9990e) core orbital found on C 26 1 low occupancy (<1.9990e) core orbital found on C 27 1 low occupancy (<1.9990e) core orbital found on C 28 1 low occupancy (<1.9990e) core orbital found on C 31 1 low occupancy (<1.9990e) core orbital found on C 32 1 low occupancy (<1.9990e) core orbital found on C 33 1 low occupancy (<1.9990e) core orbital found on C 34 1 low occupancy (<1.9990e) core orbital found on C 36 WARNING: Population inversion found on atom C 1 Population inversion found on atom C 2 Population inversion found on atom C 3 Population inversion found on atom C 4 Population inversion found on atom C 5 Population inversion found on atom C 6 Population inversion found on atom C 7 Population inversion found on atom C 8 Population inversion found on atom C 9 Population inversion found on atom C 10 Population inversion found on atom C 12 Population inversion found on atom C 13 Population inversion found on atom N 21 Population inversion found on atom N 22 Population inversion found on atom C 25 Population inversion found on atom C 26 Population inversion found on atom C 27 Population inversion found on atom C 28 Population inversion found on atom C 29 Population inversion found on atom C 30 Population inversion found on atom C 31 Population inversion found on atom C 32 Population inversion found on atom C 33 Population inversion found on atom C 34 Population inversion found on atom C 36 Population inversion found on atom C 37 Population inversion found on atom N 45 Population inversion found on atom N 46 Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 4 1 low occupancy (<1.9990e) core orbital found on C 7 1 low occupancy (<1.9990e) core orbital found on C 8 1 low occupancy (<1.9990e) core orbital found on C 9 1 low occupancy (<1.9990e) core orbital found on C 10 1 low occupancy (<1.9990e) core orbital found on C 12 1 low occupancy (<1.9990e) core orbital found on C 25 1 low occupancy (<1.9990e) core orbital found on C 26 1 low occupancy (<1.9990e) core orbital found on C 27 1 low occupancy (<1.9990e) core orbital found on C 28 1 low occupancy (<1.9990e) core orbital found on C 31 1 low occupancy (<1.9990e) core orbital found on C 32 1 low occupancy (<1.9990e) core orbital found on C 33 1 low occupancy (<1.9990e) core orbital found on C 34 1 low occupancy (<1.9990e) core orbital found on C 36 --- Apparent excited state configuration --- The following "inverted" NBO labels reflect the actual hybrid overlap: NBO 598 has been relabelled BD NBO 124 has been relabelled LP* |
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