Advance thanks for your kind suggestion.
Advance thanks for your kind suggestion. is normally terminated with no imaginary frequencies. But from output file I found this detail about convergence as follows;
Item Value Threshold Converged?
Maximum Force 0.000078 0.000450 YES
RMS Force 0.000009 0.000300 YES
Maximum Displacement 0.011484 0.001800 NO
RMS Displacement 0.001724 0.001200 NO
Predicted change in Energy=-8.247018D-08
In this situation can I use this optimized geometry for next calculations?
Look forward to your answer.
Regards
Hussain
Please correct me if I am wrong !
About my normally terminated job for both optimization and frequency calculation simultaneously is still fine to use for further computations because the last status of convergence reports belongs to the frequency calculation. It should be fine if the maximum and RMS displacements are higher than the threshold values.
need your comment about my answer.
Thanks
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