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relaxed surface scan, error

Slava
svkohut@yahoo.com


Hi all,

I encounered the following problem when performing a relaxed surface scan for the butyl top in the [BuMe3N]+ cation. When ifdmod is set to 1, the job terminates abnormally without any warning. Setting ifdmod to 0 or 2 doesn't help as well, the job crashes because of the structure distortion. In this case the coordinates of H18 and H19 do not change as the top is being rotated along the N(1) - C(5) bond. See the attached input file.

Need help.
Thanks in advance,

SK

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