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【求助】急，急 请教Gaussina算溶剂化能的报错的问题！
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最近用Gaussian算一个系列正离子的溶剂化能，同一系列的其他分子都没问题，唯独其中的一个老是报错，在此求教各位大侠，帮帮忙吧！谢谢呀 计算方法是： # b3lyp/6-31+g(d,p) scf=tight scrf=(DPCM, read, solvent=Acetonitrile) Test 下面是输出文件的报错的那一部分： 读完分子轨道以后就开始报错： The electronic state of the initial guess is 1-A. 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. Warning! D( 1, 615)=-.21421075D-01 is big! D( 1, 1)=0.21330307D+03 D( 615, 615)= nan Warning! D( 1, 616)=-.21421075D-01 is big! D( 1, 1)=0.21330307D+03 D( 616, 616)= nan Warning! D( 2, 615)=-.54881999D-01 is big! D( 2, 2)=0.28899570D+03 D( 615, 615)= nan Warning! D( 2, 616)=-.54881999D-01 is big! D( 2, 2)=0.28899570D+03 D( 616, 616)= nan 然后一直warning到最后的能量部分： Warning! D(3151, 616)=-.23336146D-02 is big! D(3151,3151)=0.43378164D+01 D( 616, 616)= nan Warning! D(3152, 615)=0.26606267D-02 is big! D(3152,3152)=0.13940708D+02 D( 615, 615)= nan Warning! D(3152, 616)=0.26606267D-02 is big! D(3152,3152)=0.13940708D+02 D( 616, 616)= nan Warning! Using charges instead of weights in Xmat. Restarting incremental Fock formation. Matrix for removal 1 Erem= nan Crem= nan Matrix for removal 1 Erem= nan Crem= nan Matrix for removal 1 Erem= nan Crem= nan Matrix for removal 1 Erem= nan Crem= nan Matrix for removal 1 Erem= nan Crem= nan Matrix for removal 1 Erem= nan Crem= nan Matrix for removal 1 Erem= nan Crem= nan Matrix for removal 1 Erem= nan Crem= nan Matrix for removal 1 Erem= nan Crem= nan Matrix for removal 1 Erem= nan Crem= nan Restarting incremental Fock formation. Matrix for removal 1 Erem= nan Crem= nan Matrix for removal 1 Erem= nan Crem= nan Restarting incremental Fock formation. Restarting incremental Fock formation. Restarting incremental Fock formation. Restarting incremental Fock formation. With in-vacuo wavefunction: Escaped charge = 1.93456 Error on total polarization charges = nan >>>>>>>>>> Convergence criterion not met. SCF Done: E(RB+HF-LYP) = nan A.U. after 129 cycles Convg = 0.5935D+01 -V/T = -nan S**2 = 0.0000 -------------------------------------------------------------------- Variational D-PCM results ========================= Total free energy in solution: with all non electrostatic terms (a.u.) = nan -------------------------------------------------------------------- (Polarized solute)-Solvent (kcal/mol) = nan -------------------------------------------------------------------- Cavitation energy (kcal/mol) = 37.83 Dispersion energy (kcal/mol) = -24.42 Repulsion energy (kcal/mol) = 2.95 Total non electrostatic (kcal/mol) = 16.36 -------------------------------------------------------------------- Partition over spheres: Sphere on Atom Surface Charge GEl GCav GDR 1 C1 5.83 nan nan 0.94 -0.63 2 C2 3.46 nan nan 0.64 -0.37 3 C3 3.92 nan nan 0.74 -0.40 4 N4 0.75 nan nan 0.36 -0.09 5 C5 3.42 nan nan 0.64 -0.37 6 C6 3.69 nan nan 0.74 -0.40 7 C7 3.86 nan nan 0.82 -0.39 8 C8 8.45 nan nan 0.87 -0.32 9 C9 8.46 nan nan 0.87 -0.32 10 C10 2.73 nan nan 0.81 -0.30 11 C11 8.74 nan nan 0.95 -0.38 12 O12 10.48 nan nan 1.73 -1.01 13 O13 2.21 nan nan 0.99 -0.27 14 O14 9.89 nan nan 1.71 -0.89 15 O15 2.84 nan nan 1.01 -0.37 16 C16 4.99 nan nan 0.70 -0.08 17 C17 11.06 nan nan 1.08 -0.29 18 C18 6.08 nan nan 0.73 -0.17 19 C19 11.09 nan nan 1.10 -0.31 20 H20 0.20 nan nan 0.86 -0.18 21 H21 3.40 nan nan 0.99 -0.70 22 H22 2.03 nan nan 0.81 -0.54 23 H23 4.07 nan nan 1.07 -0.79 24 H24 3.36 nan nan 1.00 -0.71 25 H25 4.05 nan nan 1.07 -0.79 26 H26 2.77 nan nan 0.81 -0.55 27 H27 2.48 nan nan 1.06 -0.59 28 H28 2.65 nan nan 0.89 -0.59 29 H29 4.11 nan nan 1.08 -0.77 30 H30 4.07 nan nan 1.08 -0.80 31 H31 4.12 nan nan 1.08 -0.81 32 H32 3.54 nan nan 1.08 -0.68 33 H33 4.81 nan nan 1.08 -0.87 34 H34 4.45 nan nan 1.08 -0.83 35 H35 4.72 nan nan 1.08 -0.89 36 H36 3.36 nan nan 1.00 -0.72 37 H37 3.61 nan nan 1.08 -0.71 38 H38 3.44 nan nan 1.08 -0.71 39 H39 4.81 nan nan 1.08 -0.88 Added spheres: 108.89 nan nan 0.00 0.00 -------------------------------------------------------------------- After PCM corrections, the SCF energy is nan a.u. -------------------------------------------------------------------- Convergence failure -- run terminated. Error termination via Lnk1e in /usr/local/apps/g03/g03/linda-exe/l502.exel at Fri Nov 21 16:03:06 2008. Job cpu time: 0 days 5 hours 4 minutes 16.9 seconds. File lengths (MBytes): RWF= 288 Int= 0 D2E= 0 Chk= 6 Scr= 1 附件里面是完整的输出文件，请教各位大牛指教一下，谢谢呀！ [ Last edited by erylingjet on 2008-12-2 at 20:26 ] |
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