Example of a transition state structure optimization: eclipsed ethane
The optimization completes successfully (the convergence criteria are met:
|
|
Value |
Threshold |
Converged? |
|
Maximum Force |
0.000016 |
0.000450 |
YES
|
|
RMS Force |
0.000006 |
0.000300 |
YES |
|
Max. Displacement |
0.000046 |
0.001800 |
YES |
|
RMS Displacement |
0.000029 |
0.001200 |
YES |