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应助: 0 (幼儿园)
金币: 17.5
帖子: 19
在线: 5.8小时
虫号: 9725307
注册: 2018-08-02
专业: 理论和计算化学

[求助] 寻找过渡态时出现1502错误已有1人参与

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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