| 在做势能面扫描时出现如下错误,请各位帮忙看看: Switch densities from cycles 1 and 2 for lowest energy. Logic error in SftOpn. Error termination via Lnk1e in d:\G03W\l502.exe at Wed May 26 03:30:03 2010. Job cpu time: 0 days 19 hours 34 minutes 25.0 seconds. File lengths (MBytes): RWF= 84 Int= 0 D2E= 0 Chk= 16 Scr= 1 输入文件为: %mem=200mb %chk=A-quinoline-chalcone-form2-pes-pbe1pbe-631gd #pbe1pbe/6-31g* opt=(maxcyc=500,modredundant) iop(2/16=1) scan of D 11 12 13 14 torsion angle 0 1 6 0 -5.675422 1.348969 -0.043896 6 0 -4.633505 2.305091 -0.090028 6 0 -3.320071 1.908398 -0.081511 6 0 -2.985394 0.530613 -0.026394 6 0 -4.040106 -0.432564 0.019821 6 0 -5.384477 0.008028 0.009893 7 0 -1.678071 0.185875 -0.020162 6 0 -1.361894 -1.098503 0.030045 6 0 -2.340448 -2.129245 0.078695 6 0 -3.668284 -1.794916 0.073585 6 0 0.053958 -1.467651 0.035103 6 0 1.070764 -0.593056 -0.009888 6 0 2.467990 -1.085397 -0.010288 8 0 2.708617 -2.286066 -0.027538 6 0 3.591500 -0.098883 0.000165 6 0 3.414476 1.279065 0.167727 6 0 4.513112 2.132942 0.178558 6 0 5.797416 1.621134 0.017205 6 0 5.983770 0.248921 -0.149023 6 0 4.889111 -0.602979 -0.153425 1 0 -6.709521 1.681958 -0.051452 1 0 -4.881153 3.362224 -0.132788 1 0 -2.503498 2.622977 -0.116646 1 0 -6.180910 -0.731800 0.045349 1 0 -2.021319 -3.166687 0.119038 1 0 -4.439490 -2.561037 0.109946 1 0 0.297622 -2.528057 0.076595 1 0 0.847676 0.467257 -0.058459 1 0 2.422897 1.698358 0.303779 1 0 4.364800 3.200787 0.313834 1 0 6.653645 2.290561 0.022372 1 0 6.985451 -0.153512 -0.273656 1 0 5.006383 -1.675427 -0.274555 D 11 12 13 14 3.1367 s 18 -10.0 | ||
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