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duchunmei

金虫 (小有名气)

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虫号: 1404351
注册: 2011-09-16
性别: MM
专业: 理论和计算化学

[求助] 高斯计算出错，如何看错在哪儿

我的输入文件是：
%nproc=4
%mem=2000MB
# b3lyp/6-31g(d,p) opt optcyc=200 scfcyc=400 freq

3c

0 1
C                -0.03916449 2.04960832

0.00000000
C                1.15583551 2.04960832

0.00000000
C                -1.57916449 2.04960832

0.00000000
H                -1.93583135 1.04141725 -

0.03520681
C                -2.09249737 2.81901177 -

1.23130325
H                -3.16249737 2.81901078 -

1.23130387
H                -1.73582979 2.34540675 -

2.12202573
O                -1.61583126 4.16640757 -

1.18425020
H                -2.16670604 4.72085636 -

1.74167599
Si             -2.22583058 2.90829496

1.61495518
C                -4.09495145 3.37830798

1.39342657
H                -4.57020527 3.41206312

2.35149462
H                -4.16842133 4.33744296

0.92485184
H                -4.57713420 2.64465171

0.78174997
C                -1.19084323 4.51407518

1.95240306
H                -1.59535561 5.32519738

1.38376388
H                -1.23296798 4.75313419

2.99450493
H                -0.17336278 4.34955587

1.66505844
C                -2.03836281 1.69118804

3.11399040
C                -2.55442768 0.33219318

2.69065613
C                -0.57209740 1.61337467

3.48315307
C                -2.85097791 2.23294845

4.27091425
H                -3.62900847 0.39936561

2.39532279
H                -1.96931536 -0.05196129

1.82087701
H                -2.46346210 -0.40004459

3.52877876
H                -0.18941229 2.62227680

3.76975924
H                -0.42142026 0.92022304

4.34557339
H                0.02685095 1.23762270

2.61912911
H                -2.76963052 1.55808306

5.15686265
H                -2.48341264 3.24579266

4.56331518
H                -3.92740048 2.31329015

3.98571794
C                2.69583551 2.04960832

0.00000000
H                3.05250186 1.14144667

0.43923972
O                3.17250175 2.14808899 -

1.34461550
C                4.59021813 1.96199651 -

1.36332020
H                4.82566284 0.97952161 -

1.01088744
H                4.95205131 2.07835126 -

2.36353934
H                5.05374855 2.68887273 -

0.72952961
C                3.20916911 3.25062605

0.81587071
H                2.96643950 4.15884125

0.30486437
H                2.74703841 3.24990316

1.78092755
C                4.73697443 3.14553284

0.97824786
H                5.21743513 3.69547174

0.19618347
H                5.03150479 2.11825694

0.92480542
C                5.14937140 3.72744798

2.34313009
C                5.20659089 5.10971168

2.52353078
C                5.46558006 2.87266448

3.39902090
C                5.58059778 5.63698331

3.75938078
H                4.95798212 5.78333600

1.69066480
C                5.83876613 3.39993873

4.63559840
H                5.42036217 1.78320030

3.25706257
C                5.89645277 4.78185903

4.81589137
H                5.62632864 6.72648624

3.90146725
H                6.08762993 2.72573686

5.46806033
H                6.19126033 5.19782522

5.79024088
可是算上去直接就死掉了，不知道错在哪儿了，请高手指点一下
错误显示
Gaussian 03:  x86-Win32-G03RevB.05  8-Nov-2003
               08-Mar-2012
**********************************************
%nproc=4
Will use up to 4 processors via shared memory.
%mem=2000MB
Default route:  MaxDisk=2000MB
-------------------------------------------------
# b3lyp/6-31g(d,p) opt optcyc=200 scfcyc=400 freq
-------------------------------------------------
1/6=200,14=-1,18=20,26=3,38=1/1,3;
2/9=110,17=6,18=5,40=1/2;
3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5/1,2,3;
4//1;
5/5=2,7=400,38=5/2;
6/7=2,8=2,9=2,10=2,28=1/1;
7//1,2,3,16;
1/6=200,14=-1,18=20/3(1);
99//99;
2/9=110/2;
3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5/1,2,3;
4/5=5,16=3/1;
5/5=2,7=400,38=5/2;
7//1,2,3,16;
1/6=200,14=-1,18=20/3(-5);
2/9=110/2;
6/7=2,8=2,9=2,10=2,19=2,28=1/1;
99/9=1/99;
同时出现一个对话框 Severe ErrorMessage#2061 Can't lockblock for Addition Job list
刚开始算不会分析请高手指点一下

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