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gaussain 03 ¼ÆËã¹ý¶É̬³ö´íÁË
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¸Õ¿ªÊ¼½Ó´¥gaussain£¬ÕâÊÇÀÏʦÁôµÄ×÷Òµ£¬¼ÆËãCH3CH2OH¡ú»·ÑõÒÒÍ飫ÇâÆøµÄ¹ý¶É̬£¬ÏÂÃæÊÇÊäÈëºÍÊä³öÎļþ£º %chk=fanyingxingqst2.chk %mem=400mb %rwf=x1,240mw,x2,240mw,x3,240mw,x4,240mw,x5,240mw,x6,240mw,x7,-1 # b3lyp/6-311g* opt=qst2 freq yichun qst2 0 1 C 1.172013 -0.404862 0.0000 O -1.196482 -0.218372 0.0000 C 0.0000000 0.556366 0.0000 H 2.121791 0.137155 0.00000 H 1.139018 -1.046093 0.884077 H 1.139018 -1.046093 -0.884077 H 0.044880 1.205654 0.887076 H 0.044880 1.205654 -0.887076 H -1.949810 0.381661 0.0000 huanyangyiwanh2 qst2 0 1 H -3.214967 -0.030626 -0.612533 H -2.600358 -0.039001 -0.193552 C 0.446767 0.745728 -0.255092 C 0.494283 -0.719543 -0.268938 O -0.279675 -0.020413 0.709889 H -0.165919 1.270689 -0.984333 H 1.286893 1.309006 0.144075 H 1.369463 -1.234519 0.119842 H -0.083408 -1.269358 -1.008425 Êä³öÎļþ£º Iteration 82 RMS(Cart)= 0.00181700 RMS(Int)= 0.55821656 Iteration 83 RMS(Cart)= 0.00181353 RMS(Int)= 0.55853471 Iteration 84 RMS(Cart)= 0.00181012 RMS(Int)= 0.55885730 Iteration 85 RMS(Cart)= 0.00180675 RMS(Int)= 0.55918450 Iteration 86 RMS(Cart)= 0.00180339 RMS(Int)= 0.55951646 Iteration 87 RMS(Cart)= 0.00180002 RMS(Int)= 0.55985327 Iteration 88 RMS(Cart)= 0.00179664 RMS(Int)= 0.56019501 Iteration 89 RMS(Cart)= 0.00179326 RMS(Int)= 0.56054177 Iteration 90 RMS(Cart)= 0.00178987 RMS(Int)= 0.56089359 Iteration 91 RMS(Cart)= 0.00178649 RMS(Int)= 0.56125054 Iteration 92 RMS(Cart)= 0.00176799 RMS(Int)= 0.56161022 Iteration 93 RMS(Cart)= 0.00172005 RMS(Int)= 0.56196647 Iteration 94 RMS(Cart)= 0.00168398 RMS(Int)= 0.56231887 Iteration 95 RMS(Cart)= 0.00165463 RMS(Int)= 0.56266832 Iteration 96 RMS(Cart)= 0.00163010 RMS(Int)= 0.56301599 Iteration 97 RMS(Cart)= 0.00160915 RMS(Int)= 0.56336292 Iteration 98 RMS(Cart)= 0.00159091 RMS(Int)= 0.56370995 Iteration 99 RMS(Cart)= 0.00157475 RMS(Int)= 0.56405772 Iteration100 RMS(Cart)= 0.00156043 RMS(Int)= 0.56440518 New curvilinear step not converged. ***** Convergence failure in GTrans ***** Try using 3 structures as input for QST transition state search Error termination via Lnk1e in /export/g03dir/g03/l101.exe at Sat Dec 29 01:19:10 2012. Job cpu time: 0 days 0 hours 0 minutes 0.5 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 1 Scr= 1 ÇëÎÊÕâÊÇʲôÎÊÌâÄØ£¬Êä³öÎļþ¿´²»¶® |
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