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【答案】应助回帖
Item Value Threshold Converged?
Maximum Force 0.000401 0.000450 YES
RMS Force 0.000178 0.000300 YES
Maximum Displacement 0.010503 0.001800 NO
RMS Displacement 0.003163 0.001200 NO
Rarely, the coordinate system itself may be at fault. If z-matrix coordinates are being used, then in some cases, poor choices can be made, which result in angles, or three consecutive atoms of the four atoms used to define a torsion angle (dihedral angle) may be collinear (the angle is close to 0 or 180 degrees), which can give problems. In this case one can either formulate a better z-matrix or use the default redundant internal coordinates.
If these methods fail, another option would be to change the optimization method from the default to another type, such as opt=ef (if the number of variables is less than 50) or opt=gdiis (for floppy molecules).
------from http://www.ace-net.ca/wiki/Gaussian_Error_Messages#Link_9999 |
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