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Originally posted by xj544 at 2011-04-21 10:04:34:
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  D347       0.01023   0.00000   0.00001   0.00000   0.00002   0.01025
   D348      -3.13818   0.00000   0.00000   0.00001   0.00001  -3.13817
   D349      -3.13036   0.00000   0.00001  -0.00001   0.00001  -3.13035
   D350       0.00441   0.00000   0.00000   0.00000   0.00000   0.00442
   D351      -0.00336   0.00000  -0.00001   0.00000  -0.00001  -0.00338
   D352      -3.13813   0.00000   0.00000  -0.00001  -0.00001  -3.13814
   D353       3.12874   0.00000  -0.00001  -0.00001  -0.00002   3.12872
   D354      -0.00603   0.00000   0.00000  -0.00001  -0.00002  -0.00604
         Item               Value     Threshold  Converged?
Maximum Force            0.000014     0.000450     YES
RMS     Force            0.000001     0.000300     YES
Maximum Displacement     0.001597     0.001800     YES
RMS     Displacement     0.000223     0.001200     YES
Predicted change in Energy=-8.341676D-09
Optimization completed.
    -- Stationary point found.

Iteration100 RMS(Cart)=  0.00001726 RMS(Int)=  0.00241663
New curvilinear step not converged.
RedCar failed.
Error termination via Lnk1e in /work1/soft/g09/l103.exe at Wed Apr 20 01:10:02 2011.
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fhqwfn123(½ð±Ò+2): 2011-04-20 15:37:22
zhou2009(½ð±Ò+3): 2011-04-20 15:46:58
ÒýÓûØÌû:
Originally posted by fhqwfn123 at 2011-04-19 16:00:07:
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3Â¥2011-04-20 15:37:08
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