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输出：
RFO step: Lambda=-5.48066170D-01 EMin= 9.15598721D-03
Linear search not attempted -- first point.
Maximum step size ( 0.300) exceeded in Quadratic search.
-- Step size scaled by 0.436
Iteration 1 RMS(Cart)= 0.03452526 RMS(Int)= 0.00008323
Iteration 2 RMS(Cart)= 0.00023680 RMS(Int)= 0.00000158
Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000158
Freezing 1 or 2 QM atoms currently not implemented when part of the MM region is frozen.
Change constraints to run
Error termination via Lnk1e in D:\Program files\G09W\l103.exe at Sun Jan 26 02:20:42 2020.
Job cpu time: 0 days 2 hours 52 minutes 9.0 seconds.
File lengths (MBytes): RWF= 1067 Int= 0 D2E= 0 Chk= 213 Scr= 1
构型团簇用vmd取自晶体cif文件作者Author: sobereva 时间: 2020-1-26 18:52
把冻结设置去掉，报错提示明确说了
Freezing 1 or 2 QM atoms currently not implemented when part of the MM region is frozen