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wangf811

铜虫 (小有名气)

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注册: 2008-10-18
专业: 理论和计算化学

[求助] 使用freq=hinderedrotor 出现错误l716

请教一下用 freq=hinderedrotor 中计算结果出现
Internal coordinate list sorted
Checking for planar centers

---------------------------------------------------
  Center          Bonded Atoms          Angle Sum
---------------------------------------------------
      5       1       6       7 359.961
Added          4 out of plane coordinates
Checking for ring deformation
The bond between atoms    5 and    6 has a periodicity between  1 and  2.
The bond between atoms    6 and    12 has a periodicity between  1 and  1.
Periodicity information is required for    2 bonds.
Please see ReadHinderedRotor in the user manual.
这样的错误怎么办，已经尝试用geom=modify 还是出现这样的情况，是不是我调整的角度还不够？

分子构型如下
C,0,-0.0403586739,-0.033589726,0.0434291432
H,0,0.0284912978,0.0077822678,1.1343985846
H,0,0.9825540538,-0.1083888182,-0.3369858831
H,0,-0.6327908367,-0.8926668125,-0.2728706458
C,0,-0.6457032946,1.2525705499,-0.4506002768
H,0,-0.0392398677,2.2410737245,-0.135682968
O,0,-1.6404746566,1.3683094681,-1.1045469082
H,0,-1.2277570901,3.8599522444,-1.0336424911
C,0,-0.4054066698,4.4121978237,-0.5442465254
H,0,-0.8661408801,5.0995481014,0.1783426648
H,0,0.1112991605,4.9804966656,-1.3296828781
O,0,0.4598569758,3.5199303449,0.0870470731

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