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[求助]
优化结构出错，没提示在哪错的，求助！
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%chk=2-opt.chk %mem=4gb %nproc=4 #p b3lyp/genecp opt iop(6/7=3) test opt 0 1 分子坐标 C H O N F P 0 6-31G* **** Ir 0 lanl2dz **** Ir 0 lanl2dz 下面是输出文件： Leave Link 401 at Thu Nov 3 23:14:57 2011, MaxMem= 536870912 cpu: 122.0 (Enter /plate/wu_user1/g09//g09/l502.exe) Closed shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 796159 words used for storage of precomputed grid. IEnd= 3540294 IEndB= 3540294 NGot= 536870912 MDV= 534252611 LenX= 534252611 LenY= 533347259 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 0 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. Defaulting to unpruned grid for atomic number 77. E= -3270.70123557633 DIIS: error= 4.86D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3270.70123557633 IErMin= 1 ErrMin= 4.86D-02 ErrMax= 4.86D-02 EMaxC= 1.00D-01 BMatC= 2.39D+00 BMatP= 2.39D+00 IDIUse=3 WtCom= 5.14D-01 WtEn= 4.86D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.657 Goal= None Shift= 0.000 GapD= 0.657 DampG=2.000 DampE=0.250 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=1.06D-02 MaxDP=8.24D-01 OVMax= 5.30D-01 Cycle 2 Pass 1 IDiag 1: RMSU= 3.75D-03 CP: 1.00D+00 E= -3270.28870575328 Delta-E= 0.412529823046 Rises=F Damp=T DIIS: error= 2.71D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -3270.70123557633 IErMin= 2 ErrMin= 2.71D-02 ErrMax= 2.71D-02 EMaxC= 1.00D-01 BMatC= 8.97D-01 BMatP= 2.39D+00 IDIUse=3 WtCom= 7.29D-01 WtEn= 2.71D-01 Coeff-Com: 0.336D+00 0.664D+00 Coeff-En: 0.557D+00 0.443D+00 Coeff: 0.396D+00 0.604D+00 Gap= 0.035 Goal= None Shift= 0.000 RMSDP=5.87D-03 MaxDP=5.83D-01 DE= 4.13D-01 OVMax= 9.98D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 2.39D-03 CP: 9.55D-01 1.03D-01 E= -3265.06044041376 Delta-E= 5.228265339529 Rises=F Damp=F DIIS: error= 4.90D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -3270.70123557633 IErMin= 2 ErrMin= 2.71D-02 ErrMax= 4.90D-02 EMaxC= 1.00D-01 BMatC= 5.46D+00 BMatP= 8.97D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 11 forward-backward iterations Coeff-En: 0.371D+00 0.500D+00 0.129D+00 Coeff: 0.371D+00 0.500D+00 0.129D+00 Gap= -0.021 Goal= None Shift= 0.000 RMSDP=3.23D-03 MaxDP=5.68D-01 DE= 5.23D+00 OVMax= 5.00D-01 Cycle 4 Pass 1 IDiag 1: RMSU= 1.33D-03 CP: 9.72D-01 3.42D-01 3.25D-01 E= -3272.58974476742 Delta-E= -7.529304353660 Rises=F Damp=F DIIS: error= 2.44D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3272.58974476742 IErMin= 4 ErrMin= 2.44D-02 ErrMax= 2.44D-02 EMaxC= 1.00D-01 BMatC= 4.73D-01 BMatP= 8.97D-01 IDIUse=3 WtCom= 7.56D-01 WtEn= 2.44D-01 EnCoef did 4 forward-backward iterations Coeff-Com: 0.242D+00 0.158D+00 0.636D-01 0.536D+00 Coeff-En: 0.163D+00 0.000D+00 0.106D-02 0.836D+00 Coeff: 0.223D+00 0.120D+00 0.484D-01 0.609D+00 Gap= 0.176 Goal= None Shift= 0.000 RMSDP=1.75D-03 MaxDP=2.58D-01 DE=-7.53D+00 OVMax= 2.66D-01 Cycle 5 Pass 1 IDiag 1: RMSU= 6.88D-04 CP: 9.69D-01 1.11D-01 2.75D-01 5.97D-01 E= -3272.80991397267 Delta-E= -0.220169205251 Rises=F Damp=F DIIS: error= 2.42D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3272.80991397267 IErMin= 5 ErrMin= 2.42D-02 ErrMax= 2.42D-02 EMaxC= 1.00D-01 BMatC= 2.53D-01 BMatP= 4.73D-01 IDIUse=3 WtCom= 7.58D-01 WtEn= 2.42D-01 Coeff-Com: 0.111D+00 0.316D-01 0.794D-02 0.451D+00 0.398D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.375D+00 0.625D+00 Coeff: 0.838D-01 0.240D-01 0.602D-02 0.433D+00 0.453D+00 Gap= 0.149 Goal= None Shift= 0.000 RMSDP=8.63D-04 MaxDP=1.55D-01 DE=-2.20D-01 OVMax= 1.30D-01 Cycle 6 Pass 1 IDiag 1: RMSU= 2.30D-04 CP: 9.71D-01 1.89D-01 2.76D-01 7.67D-01 3.81D-01 E= -3273.02802818495 Delta-E= -0.218114212277 Rises=F Damp=F DIIS: error= 4.58D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3273.02802818495 IErMin= 6 ErrMin= 4.58D-03 ErrMax= 4.58D-03 EMaxC= 1.00D-01 BMatC= 2.08D-02 BMatP= 2.53D-01 IDIUse=3 WtCom= 9.54D-01 WtEn= 4.58D-02 Coeff-Com: -0.407D-02 0.550D-02 0.315D-02 0.964D-01 0.260D+00 0.639D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.885D-01 0.912D+00 Coeff: -0.388D-02 0.524D-02 0.300D-02 0.920D-01 0.252D+00 0.651D+00 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=2.62D-04 MaxDP=2.96D-02 DE=-2.18D-01 OVMax= 2.62D-02 Cycle 7 Pass 1 IDiag 1: RMSU= 1.12D-04 CP: 9.71D-01 1.79D-01 2.85D-01 7.58D-01 5.33D-01 CP: 5.88D-01 E= -3273.04352236981 Delta-E= -0.015494184861 Rises=F Damp=F DIIS: error= 1.32D-03 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3273.04352236981 IErMin= 7 ErrMin= 1.32D-03 ErrMax= 1.32D-03 EMaxC= 1.00D-01 BMatC= 4.19D-03 BMatP= 2.08D-02 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.32D-02 Coeff-Com: -0.184D-01 0.600D-02 0.229D-02-0.115D-01 0.104D+00 0.426D+00 Coeff-Com: 0.492D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.156D+00 Coeff-En: 0.844D+00 Coeff: -0.182D-01 0.592D-02 0.226D-02-0.114D-01 0.102D+00 0.423D+00 Coeff: 0.496D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=1.11D-04 MaxDP=6.39D-03 DE=-1.55D-02 OVMax= 1.33D-02 Cycle 8 Pass 1 IDiag 1: RMSU= 3.96D-05 CP: 9.70D-01 1.76D-01 2.88D-01 7.58D-01 5.29D-01 CP: 7.53D-01 5.18D-01 E= -3273.04734192268 Delta-E= -0.003819552878 Rises=F Damp=F DIIS: error= 4.17D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3273.04734192268 IErMin= 8 ErrMin= 4.17D-04 ErrMax= 4.17D-04 EMaxC= 1.00D-01 BMatC= 3.18D-04 BMatP= 4.19D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.17D-03 Coeff-Com: -0.991D-02 0.403D-02 0.817D-03-0.154D-01 0.395D-01 0.187D+00 Coeff-Com: 0.289D+00 0.505D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.405D-02 0.996D+00 Coeff: -0.987D-02 0.401D-02 0.814D-03-0.153D-01 0.393D-01 0.186D+00 Coeff: 0.287D+00 0.507D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=2.99D-05 MaxDP=1.72D-03 DE=-3.82D-03 OVMax= 4.23D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 1.20D-05 CP: 9.70D-01 1.77D-01 2.87D-01 7.57D-01 5.30D-01 CP: 7.60D-01 5.97D-01 6.38D-01 E= -3273.04765214842 Delta-E= -0.000310225734 Rises=F Damp=F DIIS: error= 1.21D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3273.04765214842 IErMin= 9 ErrMin= 1.21D-04 ErrMax= 1.21D-04 EMaxC= 1.00D-01 BMatC= 2.53D-05 BMatP= 3.18D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.21D-03 Coeff-Com: -0.278D-02 0.103D-02 0.244D-03-0.668D-02 0.816D-02 0.430D-01 Coeff-Com: 0.894D-01 0.265D+00 0.603D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.278D-02 0.103D-02 0.244D-03-0.668D-02 0.815D-02 0.430D-01 Coeff: 0.893D-01 0.265D+00 0.603D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=8.88D-06 MaxDP=4.52D-04 DE=-3.10D-04 OVMax= 1.28D-03 Cycle 10 Pass 1 IDiag 1: RMSU= 4.72D-06 CP: 9.70D-01 1.76D-01 2.87D-01 7.57D-01 5.31D-01 CP: 7.63D-01 5.99D-01 7.03D-01 7.70D-01 E= -3273.04767528988 Delta-E= -0.000023141463 Rises=F Damp=F DIIS: error= 4.63D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3273.04767528988 IErMin=10 ErrMin= 4.63D-05 ErrMax= 4.63D-05 EMaxC= 1.00D-01 BMatC= 5.17D-06 BMatP= 2.53D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.343D-03-0.145D-03 0.698D-04-0.224D-02-0.128D-03 0.127D-02 Coeff-Com: 0.187D-01 0.101D+00 0.361D+00 0.521D+00 Coeff: -0.343D-03-0.145D-03 0.698D-04-0.224D-02-0.128D-03 0.127D-02 Coeff: 0.187D-01 0.101D+00 0.361D+00 0.521D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=3.65D-06 MaxDP=2.24D-04 DE=-2.31D-05 OVMax= 4.39D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 1.65D-06 CP: 9.70D-01 1.76D-01 2.87D-01 7.57D-01 5.31D-01 CP: 7.63D-01 6.05D-01 7.14D-01 8.34D-01 6.66D-01 |
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2楼2011-11-04 11:08:15
gazelle0214
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3楼2011-11-04 11:12:41
4楼2011-11-04 13:45:29
frank797
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【答案】应助回帖
感谢参与，应助指数 +1
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5楼2012-03-19 16:47:59
frank797
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【答案】应助回帖
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请各位大侠帮帮忙哦 就这下面这个东东，困扰我几天了，算了好久，没运算了。打开log文件一看，就出现下面这个： Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 3.15D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. "rout2-int1-opt.log" 2264L, 145234C |
6楼2012-03-19 16:49:26
frank797
铜虫 (正式写手)
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- 专业: 高分子材料结构与性能
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这个是。com文件，算出来后跟楼主的一样一样的。请大家帮忙分析一下哦，非常感谢。小弟初来咋到，新手一个，还望各位大侠给力，帮忙 %chk=rout1-int1-opt4.chk %mem=4gb %nproc=4 #b3lyp/6-31+g* opt=maxcycle=500 opt 0 1 C 0.000000 0.000000 0.000000 C 0.000000 0.000000 1.395425 C 1.226825 0.000000 2.062147 C 2.440216 0.001727 1.364530 C 2.411822 0.012877 -0.027434 C 1.196134 0.012172 -0.731883 S 1.315343 0.027181 3.842683 O 0.888571 1.358844 4.396790 B -0.719067 2.150451 4.526555 F -1.299978 1.918412 3.316106 C 1.188060 0.028044 -2.241610 O 2.658771 -0.381517 4.267697 N 0.096477 -1.059588 4.282844 C -0.015124 -1.384164 5.722687 C 0.489125 -2.404013 4.766046 F -0.319934 3.417110 4.763888 F -1.276045 1.482654 5.573056 H 0.703888 -0.929194 6.400026 H -1.041946 -1.397278 6.074270 H -0.160738 -3.194848 4.401870 H 1.552756 -2.631264 4.789003 H 3.381917 -0.016150 1.902868 H 3.351247 0.017576 -0.575217 H -0.951181 -0.003204 -0.526036 H -0.930039 0.005963 1.949454 H 0.170822 -0.044125 -2.638193 H 1.633535 0.953836 -2.626801 H 1.770960 -0.806313 -2.650254 |
7楼2012-03-19 16:53:25
