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308694164铜虫 (著名写手)
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[求助]
Gaussian计算ECD出错已有1人参与
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选用的方法如下： #p TD=(Nstates=19,Root=19) B3LYP/6-311g(d,p) scrf=(solvent=methanol) S CF=Tight Symm=Loose Int=UltraFine 错误原因如下： ......................... Cycle 14 Pass 1 IDiag 1: RMSU= 6.27D-09 CP: 1.00D+00 9.40D-01 5.04D-01 3.60D-01 7.17D-01 CP: 6.61D-01 6.90D-01 6.18D-01 7.48D-01 7.38D-01 CP: 8.33D-01 8.09D-01 7.16D-01 E= -6716.83805553936 Delta-E= -0.000000000722 Rises=F Damp=F DIIS: error= 5.83D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -6716.83805553936 IErMin=14 ErrMin= 5.83D-08 ErrMax= 5.83D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.14D-12 BMatP= 4.90D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.122D-05 0.277D-05 0.172D-05 0.163D-05-0.521D-04-0.191D-03 Coeff-Com: -0.598D-03-0.103D-02-0.206D-02-0.279D-02 0.245D-01 0.625D-01 Coeff-Com: 0.236D+00 0.684D+00 Coeff: -0.122D-05 0.277D-05 0.172D-05 0.163D-05-0.521D-04-0.191D-03 Coeff: -0.598D-03-0.103D-02-0.206D-02-0.279D-02 0.245D-01 0.625D-01 Coeff: 0.236D+00 0.684D+00 Gap= 0.166 Goal= None Shift= 0.000 RMSDP=4.48D-09 MaxDP=2.58D-07 DE=-7.22D-10 OVMax= 7.90D-07 Error on total polarization charges = 0.02221 SCF Done: E(RB3LYP) = -6716.83805554 A.U. after 14 cycles NFock= 14 Conv=0.45D-08 -V/T= 2.0018 KE= 6.704687947894D+03 PE=-2.428409845530D+04 EE= 6.706994819902D+03 Leave Link 502 at Sun May 19 10:35:40 2019, MaxMem= 33554432 cpu: 5246.0 (Enter d:\G09W\l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 ExpMin= 1.03D-01 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Largest valence mixing into a core orbital is 2.25D-04 Largest core mixing into a valence orbital is 2.03D-05 Range of M.O.s used for correlation: 61 726 NBasis= 726 NAE= 137 NBE= 137 NFC= 60 NFV= 0 NROrb= 666 NOA= 77 NOB= 77 NVA= 589 NVB= 589 **** Warning!!: The largest alpha MO coefficient is 0.10699159D+02 Leave Link 801 at Sun May 19 10:35:43 2019, MaxMem= 33554432 cpu: 3.0 (Enter d:\G09W\l914.exe) RHF ground state MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 32.6130, EpsInf= 1.7657) Inv3: Mode=3 IEnd= 5334. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1323. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1793 1536. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1295. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1816 1793. Making orbital integer symmetry assigments: Orbital symmetries: 76 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 304 roots to seek: 76 dimension of matrix: 90706 Iteration 1 Dimension 76 NMult 0 NNew 76 AlAXAO: NMat= 76 NPMax= 1 NPMax1= 0 MaxMat= 0 Max3X=F. 33551980 words are not enough for AlAXAO. Error termination via Lnk1e in d:\G09W\l914.exe at Sun May 19 10:37:42 2019. Job cpu time: 0 days 1 hours 32 minutes 9.0 seconds. File lengths (MBytes): RWF= 2222 Int= 0 D2E= 0 Chk= 9 Scr= 1 化合物优化已经成功吗，但是计算ECD时出现错误，请高手给出出错的原因及解决的办法？是计算方法或设置有误吗？ |
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308694164
铜虫 (著名写手)
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4楼2019-05-20 07:26:57
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