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GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. RdWrOT: IFlag = 2 Data mismatch MaxStp (old) = 400 MaxStp (new) = 100 MaxJob (old) = 1 MaxJob (new) = 1 RdWrOT: Data mismatch on MaxStp/MaxJob Error termination via Lnk1e in /home/qinsong/g03root/g03/l103.exe at Fri Mar 7 21:30:49 2008. Job cpu time: 0 days 0 hours 11 minutes 44.3 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 5 Scr= 1 [ Last edited by wuli8 on 2009-6-13 at 22:47 ] |
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2Â¥2008-03-10 10:38:55
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MaxStp (old) = 400 MaxStp (new) = 100 MaxJob (old) = 1 MaxJob (new) = 1 RdWrOT: Data mismatch on MaxStp/MaxJob ÊÇ·ñÄãÉèÖõÄ×î´ó²½ÊýÓÐÎÊÌ⣿ |

3Â¥2008-03-10 10:45:59
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4Â¥2008-03-10 14:19:21
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%chk=XXXX-1 %mem=500mb #P b3lyp/gen Pseudo=Read SCF(Vshift=200,MaxCycle=2000) nosymm optcyc=400 opt(noeigentest,steep,nolinear) freq XXXXXX -6-311+G(2d,2p) XX-sdd 0 2 ¡£¡£¡£¡£¡£ ¡£¡£¡£¡£¡£ ¡£¡£¡£¡£¡£ C H O 0 6-311+G(2d,2p) **** X 0 SDD **** X 0 SDD --link1-- %chk=XXXX-1 #P b3lyp/checkbas SCF(MaxCycle=800) guess=read geom=allcheck pop=nbo XXXXXX -6-311+G(2d,2p) X-sdd 0 2 ³öÏÖÁËÒ»¸ö yes [ Last edited by gaochao85 on 2008-3-10 at 19:42 ] |
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