计算irc 没有正常结束 最后输出如下 求高手指教！
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+ 100-point reaction path relaxation +
+ reactant structure will be optimized +
+ product structure will be optimized +
+ point with highest energy will optimize to TS +
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Initialization pass.
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07
Number of steps in this run= 115 maximum allowed number of steps= 210.
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+1/447
