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Jessica0506

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专业: 催化化学

[求助] 请教计算IRC出现l123问题，急！已有2人参与

输入文件
%chk=HD-3-4-1-IRC.chk
%mem=2GB
%NProcShared=4
#p m06l/6-31g(d) geom=connectivity irc=(hpc,calcfc,stepsize=10,maxpoints=10)test

fdsafsda

0 1
C                2.67261600 0.38234800 0.31967800
C                2.37387800 -0.04407400 -1.07733400
H                1.52966100 0.53756600 -1.47280300
C                2.16839400 -1.54876300 -1.28054700
H                2.31645600 -1.77590600 -2.34449400
H                2.95921000 -2.09782100 -0.74350700
C                0.79549800 -2.04600400 -0.84686600
H                0.02668900 -1.46574800 -1.37443600
H                0.67061500 -3.09172500 -1.16844500
C                0.55074700 -1.95269200 0.65343700
H                1.23447600 -2.64020700 1.17499300
H                0.79693000 -0.94416000 1.00985100
C                -0.88099600 -2.26996900 1.06741400
H                -0.91253300 -2.40314600 2.15635500
H                -1.16982400 -3.24295000 0.64107600
C                -1.93459300 -1.21112800 0.66058500
H                -2.43365000 -0.83637600 1.57317500
O                -1.27845400 -0.10328200 0.04635100
C                -2.98812500 -1.78951700 -0.26993900
H                -3.72888800 -1.03884700 -0.56951800
H                -2.51501600 -2.18253700 -1.17883300
H                -3.52636700 -2.61331800 0.21431700
C                -1.99526900 1.10720200 0.14966900
H                -2.05905000 1.41615300 1.21163100
H                -3.03692300 0.98361400 -0.20330700
C                -1.29185400 2.16293000 -0.67324300
H                -0.24450600 2.22429100 -0.34449100
H                -1.26892900 1.83074700 -1.72107200
C                -1.96404700 3.51918500 -0.55878000
H                -1.44896200 4.27416900 -1.16195000
H                -3.00851000 3.48430000 -0.89534500
H                -1.96691800 3.87609200 0.47900900
H                3.26620200 -0.34991900 0.89130500
S                2.27848700 1.79731200 1.01608700
H                3.25419100 0.26788000 -1.66616400

1 2 1.0 33 1.0 34 1.5
2 3 1.0 4 1.0 35 1.0
3
4 5 1.0 6 1.0 7 1.0
5
6
7 8 1.0 9 1.0 10 1.0
8
9
10 11 1.0 12 1.0 13 1.0
11
12
13 14 1.0 15 1.0 16 1.0
14
15
16 17 1.0 18 1.0 19 1.0
17
18 23 1.0
19 20 1.0 21 1.0 22 1.0
20
21
22
23 24 1.0 25 1.0 26 1.0
24
25
26 27 1.0 28 1.0 29 1.0
27
28
29 30 1.0 31 1.0 32 1.0
30
31
32
33
34
35

输出文件错误：
WARNING: Bulirsch-Stoer Method is not Converging
PreDWI is cutting StpSiz in half!
L123 - PreDWI Error!
Error termination via Lnk1e in /share/apps/g09/l123.exe at Thu Feb 19 01:20:08 2015.
Job cpu time:  0 days  1 hours 49 minutes 26.1 seconds.
File lengths (MBytes):  RWF= 265 Int=    0 D2E=    0 Chk=    10 Scr=    1

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