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[求助]
寻找过渡态时出现1502错误 已有1人参与
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各位老师们，本人高斯入门菜鸟，现在在算C+Ca+2NO的反应，附件1和2是根据第一个过渡态做的IRC，然后我提取了最后一步的坐标作为下一步的中间体继续做ts寻找过渡态，这一步时出现了1502错误，请问大家是哪里出错了呢？是IRC那里就出错了还是找过渡态的时候输入文件出错了啊？求求求大神救救我 输入文件： %nprocshared=4 %chk=C:\g09w\tests\1.1\7T-NO\7C-Ca\IM3ts0914.chk # opt=(calcfc,ts,noeigentest) freq b3lyp/6-31g(d) geom=connectivity Title Card Required 0 2 C -4.84848444 -0.95811290 -0.06656735 C -4.91725675 0.40663699 -0.06876397 C -3.75342550 1.21834164 -0.04123954 C -2.48600823 0.59456819 -0.02085516 C -2.38744728 -0.83942880 -0.01563596 C -3.60141729 -1.65884224 -0.02600326 C -1.31632567 1.42573055 -0.01289099 C -0.03384736 0.83562333 -0.01597935 C 0.06871934 -0.58108054 -0.03448284 C -1.08823209 -1.36685616 -0.02590247 C 1.14707223 1.60646341 -0.01021139 C 2.41617421 0.94486810 -0.01200194 C 2.53493931 -0.48653568 -0.01893926 C 1.31244457 -1.24692722 -0.03090292 C -3.83521807 2.64049078 -0.04096956 C -1.41412460 2.85800328 -0.01223761 C 1.04389196 3.03290391 -0.00184503 C -2.72252884 3.43617009 -0.02373672 C -0.22984569 3.62165567 -0.00470371 C 3.78393792 -1.17322002 -0.00202435 C 4.91717903 -0.34297233 -0.00913516 C 4.83905613 1.05325770 0.00077685 C 3.60257700 1.72500198 -0.00138837 C 3.48394415 3.16051929 0.00588428 C 2.27134322 3.78639651 0.00468754 H -5.74090965 -1.57481652 -0.08394325 H -5.88833007 0.89731721 -0.08992612 H -2.81901982 4.51876435 -0.02218066 H -0.31007492 4.70670836 -0.00453546 H 2.21507358 4.87233846 0.00913650 H 5.91376216 -0.78528720 -0.00446857 H 5.75317866 1.64555659 0.02209118 H 4.39865989 3.74931429 0.01163626 H -4.82492241 3.09160341 -0.05474317 O 1.27214941 -2.54298018 -0.03717860 N -1.00090628 -2.74002656 0.02669118 N -1.61486220 -3.67974988 0.15660730 O -3.61956612 -2.93257717 -0.00427626 Ca 3.19079051 -3.64222321 -0.00664208 1 2 2.0 6 1.5 26 1.0 2 3 1.5 27 1.0 3 4 1.5 15 1.5 4 5 1.5 7 1.5 5 6 1.0 10 1.5 6 38 2.0 7 8 1.5 16 1.5 8 9 1.5 11 1.5 9 10 1.5 14 1.5 10 36 1.0 11 12 1.5 17 1.5 12 13 1.5 23 1.5 13 14 1.5 20 1.5 14 35 1.5 15 18 2.0 34 1.0 16 18 1.5 19 1.5 17 19 1.5 25 1.5 18 28 1.0 19 29 1.0 20 21 1.5 39 1.0 21 22 1.5 31 1.0 22 23 1.5 32 1.0 23 24 1.5 输出错误信息： Rotational constants (GHZ): 0.2270401 0.1360849 0.0877857 Standard basis: 6-31G(d) (6D, 7F) There are 476 symmetry adapted cartesian basis functions of A symmetry. There are 476 symmetry adapted basis functions of A symmetry. 476 basis functions, 924 primitive gaussians, 476 cartesian basis functions 105 alpha electrons 104 beta electrons nuclear repulsion energy 2857.0729691448 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 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. NBasis= 476 RedAO= T EigKep= 1.25D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Initial guess from the checkpoint file: "C:\g09w\tests\1.1\7T-NO\7C-Ca\IM3ts0914.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000088 -0.001275 0.001264 Ang= -0.21 deg. Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7597 S= 0.5048 ExpMin= 2.60D-02 ExpMax= 3.53D+04 ExpMxC= 5.30D+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 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. 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) = -1895.54810615 A.U. after 129 cycles NFock=128 Conv=0.37D-07 -V/T= 2.0063 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7505 S= 0.5002 <L.S>= 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7505, after 0.7500 Convergence failure -- run terminated. Error termination via Lnk1e in C:\G09W\l502.exe at Sat Sep 15 10:40:57 2018. Job cpu time: 0 days 14 hours 47 minutes 16.0 seconds. File lengths (MBytes): RWF= 1907 Int= 0 D2E= 0 Chk= 23 Scr= 1 |
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2楼2018-09-21 15:57:58
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