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hedan1215銀蟲(chóng) (小有名氣)
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[交流]
【求助】反應(yīng)物優(yōu)化出錯(cuò) 已有3人參與
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輸入文件:# opt=calcfc ub3lyp/6-311++g(d,p) geom=connectivity ch no opt2 0 1 C H 1 B1 N 1 1.56000000 2 105.27000000 O 3 B2 1 113.13943223 2 -29.02038345 B1 1.12637600 B2 1.06080000 1 2 1.0 2 3 4 3.0 4 輸出文件:Atom 3 needs constant BL= 1.5600000000 but is 1.2481764566 Input z-matrix variables are not compatible with final structure. Error termination request processed by link 9999. Error termination via Lnk1e in C:\G03W\l9999.exe at Sun Jun 13 19:59:30 2010. |
木蟲(chóng) (正式寫手)

至尊木蟲(chóng) (職業(yè)作家)
銀蟲(chóng) (小有名氣)
至尊木蟲(chóng) (職業(yè)作家)
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