优化出错!!! Bend failed for angle。。。!
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Berny optimization.
Using GEDIIS/GDIIS optimizer.
Bend failed for angle 17 - 130 - 94
Tors failed for dihedral 5 - 17 - 130 - 94
Tors failed for dihedral 18 - 17 - 130 - 94
Tors failed for dihedral 16 - 94 - 130 - 17
Tors failed for dihedral 129 - 94 - 130 - 17
Tors failed for dihedral 131 - 94 - 130 - 17
FormBX had a problem.
Error termination via Lnk1e in /usr/local/share/g09/l103.exe at Mon May 12 03:30:22 2014.
Job cpu time: 68 days 4 hours 13 minutes 24.0 seconds.
File lengths (MBytes): RWF= 2297 Int= 0 D2E= 0 Chk= 1021 Scr= 1
优化的时候,只要某个键角到了180度,这里是17 - 130 - 94, 就会这样。怎么办???
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