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Item Value Threshold Converged? Maximum Force 0.001530 0.002500 YES RMS Force 0.000204 0.001667 YES Maximum Displacement 0.014310 0.010000 NO RMS Displacement 0.001876 0.006667 YES Predicted change in Energy=-4.482037D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ??????????????, ???????????????o?????????????????????????]???????????????? gdii, ?????¦Ë??????????h?? >< (???????????? MP2/6-31G* ???????????????? MP2/6-311G* ??o???????) |
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