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[求助]
使用freq=hinderedrotor 出现错误l716
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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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2楼2015-05-12 14:44:35