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[求助]
优化好的过渡态，再加溶剂化出错了 大虾们帮帮忙啊~
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我优化好的过渡态结构，需要加溶剂化 --输入文件命令： -------------------------------------------------------------------- # opt=(calcfc,ts,noeigentest,gdiis,maxcyc=400) freq scrf=(cpcm,read,so lvent=water) 出错信息如下： Keep R1 and R2 integrals in memory in canonical form, NReq= 15343736. Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Restarting incremental Fock formation. Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Matrix for removal 14 Erem= -710.914671625221 Crem= 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Restarting incremental Fock formation. Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Matrix for removal 10 Erem= -710.901098011386 Crem= 0.000D+00 Restarting incremental Fock formation. Matrix for removal 9 Erem= -710.905531591463 Crem= 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Restarting incremental Fock formation. Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Restarting incremental Fock formation. Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Restarting incremental Fock formation. Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 With in-vacuo wavefunction: Error on total polarization charges = 0.00725 Rare condition: small coef for last iteration: 0.000D+00 >>>>>>>>>> Convergence criterion not met. SCF Done: E(UHF) = -710.914845418 A.U. after 129 cycles Convg = 0.1044D-02 -V/T = 2.0080 S**2 = 1.2442 -------------------------------------------------------------------- Variational C-PCM results ========================= Total free energy in solution: with all non electrostatic terms (a.u.) = -710.906895 -------------------------------------------------------------------- (Polarized solute)-Solvent (kcal/mol) = -11.67 -------------------------------------------------------------------- Cavitation energy (kcal/mol) = 25.91 Dispersion energy (kcal/mol) = -26.03 Repulsion energy (kcal/mol) = 5.11 Total non electrostatic (kcal/mol) = 4.99 -------------------------------------------------------------------- Partition over spheres: Sphere on Atom Surface Charge GEl GCav GDR 1 C1 17.59 -0.003 -0.14 2.05 -1.97 2 C2 14.69 0.021 -0.14 2.16 -1.69 3 C3 1.37 0.004 -0.02 0.43 -0.16 4 C4 17.68 -0.018 -0.43 2.19 -2.17 5 C5 2.20 -0.000 -0.00 0.59 -0.32 6 C6 2.26 -0.000 -0.00 0.59 -0.33 7 O10 21.40 0.065 -1.46 2.63 -2.47 8 O11 21.63 -0.031 -2.57 2.65 -2.62 9 C14 9.33 -0.003 -0.10 1.87 -1.12 10 C16 0.50 -0.002 -0.01 0.24 -0.07 11 O17 13.90 0.009 -0.75 2.38 -1.86 12 C19 2.35 -0.016 -0.12 0.67 -0.27 13 O20 18.97 0.089 -0.27 2.30 -2.14 14 O21 21.54 -0.079 -3.60 2.64 -2.35 15 H23 16.31 0.004 -0.02 2.50 -1.38 Added spheres: 50.02 -0.047 -2.05 0.00 0.00 -------------------------------------------------------------------- After PCM corrections, the SCF energy is -710.914845418 a.u. -------------------------------------------------------------------- Annihilation of the first spin contaminant: S**2 before annihilation 1.2442, after 0.9570 Convergence failure -- run terminated. Error termination via Lnk1e in /export/app/g03/l502.exe at Fri Apr 13 17:02:11 2012. 我用6-31g（d）opt freq 已得到过渡态，振动方向也是对的，为什么加溶剂化后很快算不下去了？ |
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