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spring965

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注册: 2008-03-06
专业: 理论和计算化学

[交流] 【求助】[求助】oniom输入报错

请教，oniom输入报错，信息如下，各位帮忙看看是什么错误
Unrecognized atomic symbol:  L
Symbol not recognized in MSubst.
Error termination via Lnk1e in C:\G03W\l101.exe at Sun Nov 07 18:21:43 2010.

我的输入文件
%chk=try
#p ONIOM(hf/6-31G(d,p):AM1) Opt  freq

Title Card Required

0 1
  6          0    -0.041339 -0.004606 0.426397       L
  6          0       0.065092 -0.005125 1.804156       L
  6          0       1.339687 -0.001927 2.403283       L
  6          0       2.498629 0.001536 1.606258       L
  6          0       2.357846 0.001708 0.209709       L
  6          0       1.105519 -0.001291 -0.374002       L
  6          0       3.809386 0.004580 2.237611       L
  6          0       3.909455 0.003923 3.638237       L
  6          0       2.686362 0.000107 4.460467       H  C
  6          0       5.169485 0.006944 4.250612       L
  1          0       5.237593 0.006403 5.345683       L
  6          0       6.318520 0.010729 3.477258       L
  6          0       6.224499 0.011481 2.084116       L
  6          0       4.984680 0.008400 1.470355       L
  1          0    -1.030295 -0.007255 -0.044096       L
  1          0    -0.839626 -0.007566 2.426789       L
  1          0       3.268987 0.004537 -0.408335       L
  1          0       1.007875 -0.001024 -1.464271       L
  1          0       7.302502 0.013121 3.957536       L
  1          0       7.135800 0.014404 1.476750       L
  1          0       4.897253 0.009078 0.372887       L
  7          0       1.439764 -0.002349 3.816436       H H
  1          0       0.580629 -0.005123 4.362545       H
  8          0       2.659220 -0.001366 5.698303       H
  6          0    -3.382798 -0.024792 6.874736       L
  6          0    -2.122744 -0.021704 7.487081       L
  6          0    -4.531810 -0.030416 7.648048       L
  6          0    -2.022688 -0.024138 8.887655       L
  6          0    -0.899723 -0.015681 6.664671       H C
  6          0    -4.437787 -0.032852 9.041211       L
  1          0    -5.515799 -0.032801 7.167794       L
  6          0    -0.711943 -0.020714 9.519017       L
  6          0    -3.197980 -0.029664 9.654943       L
  1          0    -5.349042 -0.037143 9.648637       L
  6          0       0.446918 -0.014841 8.721901       L
  6          0    -0.571094 -0.022990 10.915567       L
  1          0    -3.110498 -0.031748 10.752406       L
  6          0       1.721568 -0.011410 9.321012       L
  6          0       0.681233 -0.019426 11.499215       L
  1          0    -1.482254 -0.027236 11.533577       L
  6          0       1.828061 -0.013721 10.698738       L
  1          0       2.626234 -0.006762 8.698307       L
  1          0       0.779042 -0.021411 12.589464       L
  1          0       2.817029 -0.011003 11.169207       L
  7          0       0.346858 -0.012324 7.308786       H H
  1          0       1.206263 -0.008075 6.762756       H
  8          0    -0.872964 -0.013084 5.426932       H
  1          0    -3.450901 -0.023029 5.779660       L

[ Last edited by spring965 on 2010-11-7 at 18:27 ]

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