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注册: 2012-03-01
专业: 有机化工

[求助] gaussain 03 计算过渡态出错了

刚开始接触gaussain，这是老师留的作业，计算CH3CH2OH→环氧乙烷＋氢气的过渡态，下面是输入和输出文件：
%chk=fanyingxingqst2.chk
%mem=400mb
%rwf=x1,240mw,x2,240mw,x3,240mw,x4,240mw,x5,240mw,x6,240mw,x7,-1
# b3lyp/6-311g* opt=qst2 freq

yichun qst2

0 1
C    1.172013          -0.404862       0.0000
O    -1.196482       -0.218372       0.0000
C    0.0000000       0.556366       0.0000
H    2.121791          0.137155       0.00000
H    1.139018          -1.046093       0.884077
H    1.139018          -1.046093       -0.884077
H    0.044880          1.205654       0.887076
H    0.044880          1.205654       -0.887076
H    -1.949810          0.381661       0.0000

huanyangyiwanh2 qst2

0 1
H       -3.214967       -0.030626    -0.612533
H       -2.600358       -0.039001    -0.193552
C       0.446767       0.745728       -0.255092
C       0.494283       -0.719543    -0.268938
O       -0.279675       -0.020413    0.709889
H       -0.165919       1.270689       -0.984333
H       1.286893       1.309006       0.144075
H       1.369463       -1.234519       0.119842
H       -0.083408       -1.269358       -1.008425

输出文件：
Iteration 82 RMS(Cart)=  0.00181700 RMS(Int)=  0.55821656
Iteration 83 RMS(Cart)=  0.00181353 RMS(Int)=  0.55853471
Iteration 84 RMS(Cart)=  0.00181012 RMS(Int)=  0.55885730
Iteration 85 RMS(Cart)=  0.00180675 RMS(Int)=  0.55918450
Iteration 86 RMS(Cart)=  0.00180339 RMS(Int)=  0.55951646
Iteration 87 RMS(Cart)=  0.00180002 RMS(Int)=  0.55985327
Iteration 88 RMS(Cart)=  0.00179664 RMS(Int)=  0.56019501
Iteration 89 RMS(Cart)=  0.00179326 RMS(Int)=  0.56054177
Iteration 90 RMS(Cart)=  0.00178987 RMS(Int)=  0.56089359
Iteration 91 RMS(Cart)=  0.00178649 RMS(Int)=  0.56125054
Iteration 92 RMS(Cart)=  0.00176799 RMS(Int)=  0.56161022
Iteration 93 RMS(Cart)=  0.00172005 RMS(Int)=  0.56196647
Iteration 94 RMS(Cart)=  0.00168398 RMS(Int)=  0.56231887
Iteration 95 RMS(Cart)=  0.00165463 RMS(Int)=  0.56266832
Iteration 96 RMS(Cart)=  0.00163010 RMS(Int)=  0.56301599
Iteration 97 RMS(Cart)=  0.00160915 RMS(Int)=  0.56336292
Iteration 98 RMS(Cart)=  0.00159091 RMS(Int)=  0.56370995
Iteration 99 RMS(Cart)=  0.00157475 RMS(Int)=  0.56405772
Iteration100 RMS(Cart)=  0.00156043 RMS(Int)=  0.56440518
New curvilinear step not converged.
***** Convergence failure in GTrans *****
Try using 3 structures as input for
QST transition state search
Error termination via Lnk1e in /export/g03dir/g03/l101.exe at Sat Dec 29 01:19:10 2012.
Job cpu time:  0 days  0 hours  0 minutes  0.5 seconds.
File lengths (MBytes):  RWF=    8 Int=    0 D2E=    0 Chk=    1 Scr=    1

请问这是什么问题呢，输出文件看不懂

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