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[求助]
接银优化在502死了，请问应该怎么改正？ 已有1人参与
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Rotational constants (GHZ): 0.3051308 0.0737601 0.0677679 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 414 symmetry adapted cartesian basis functions of A symmetry. There are 392 symmetry adapted basis functions of A symmetry. 392 basis functions, 732 primitive gaussians, 414 cartesian basis functions 90 alpha electrons 89 beta electrons nuclear repulsion energy 1964.0088529021 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9180 NPrTT= 42538 LenC2= 8416 LenP2D= 26401. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 392 RedAO= T EigKep= 1.71D-06 NBF= 392 NBsUse= 389 1.00D-06 EigRej= 5.82D-07 NBFU= 389 Defaulting to unpruned grid for atomic number 47. Initial guess from the checkpoint file: "E:\yb\fensaiqin\4ag\4ag.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000114 -0.000071 -0.000013 Ang= 0.02 deg. Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.8105 S= 0.5298 ExpMin= 2.52D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 47. Restarting incremental Fock formation. Restarting incremental Fock formation. Restarting incremental Fock formation. Restarting incremental Fock formation. Restarting incremental Fock formation. Restarting incremental Fock formation. >>>>>>>>>> Convergence criterion not met. SCF Done: E(UB3LYP) = -1498.21479430 A.U. after 129 cycles NFock=128 Conv=0.47D-05 -V/T= 2.3299 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.9025 S= 0.5735 <L.S>= 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9025, after 0.7515 Convergence failure -- run terminated. Error termination via Lnk1e in E:\gs09\G09W\l502.exe at Tue Apr 14 16:44:15 2015. Job cpu time: 0 days 5 hours 40 minutes 50.0 seconds. File lengths (MBytes): RWF= 165 Int= 0 D2E= 0 Chk= 13 Scr= 1 %chk=E:\yb\fensaiqin\4ag\4ag.chk # b3lyp/gen opt pseudo=read 4ag 0 2 C 4.15490200 2.59968000 0.21934400 C 3.50828600 1.36012900 0.23199600 C 2.21035100 1.20601200 -0.32029500 C 1.60827900 2.36260400 -0.86666700 C 2.24034100 3.60253200 -0.84727700 C 3.52538000 3.72990600 -0.30716100 H 5.15358300 2.67827900 0.64095900 H 0.62651500 2.25750800 -1.32375200 H 1.73774000 4.46666500 -1.27291800 H 4.03339600 4.68926400 -0.30131400 C 4.15605700 -2.59876000 0.21946400 C 3.52696800 -3.72932400 -0.30683400 C 2.24176200 -3.60261000 -0.84670800 C 1.60913300 -2.36297000 -0.86617700 C 2.21082000 -1.20604200 -0.32011500 C 3.50886600 -1.35950500 0.23208000 H 5.15483800 -2.67684900 0.64093300 H 4.03542500 -4.68844900 -0.30099900 H 1.73946300 -4.46704600 -1.27209400 H 0.62723200 -2.25837200 -1.32307200 N 1.52261500 -0.00015200 -0.35833100 S 4.27995000 0.00049900 1.07965100 Ag -0.62375000 -0.00015100 -0.23040100 Ag -2.70180000 0.00007300 1.57746500 Ag -3.25429200 -0.00030200 -1.08288800 Ag -5.29432789 -0.00873812 0.71616242 下面的是输入文件 C H N S 6-31++g(d,p) **** ag 0 lanl2dz **** ag 0 lanl2dz 谢谢指导 |
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- 求助，l502错误怎么改？
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9楼2015-05-12 09:57:32
枪下游魂
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2楼2015-04-15 11:50:48
我刚接触这个，除了计算外我还应该做什么？我前面的3个研三前辈都不能毕业，我也怕我不能按时毕业，特向老师您请教。我需要做些什么？因为没什么引导的，也不知所措。。。
谢谢您 我想给您评分可是您回复的不是应助贴 3楼2015-04-17 15:01:29
枪下游魂
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4楼2015-04-17 15:21:18
