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yolanda8886

应助: (幼儿园)
在线:
虫号: 681461

[交流] 【求助】高斯message#2070出错

大家好，我是高斯初学者，目前我在优化中碰到一个问题，希望大家能帮我看看是怎么回事？
我用chem3D画好初始结构，然后建立高斯输入文件用PM3优化，计算的时候报Severe Error Message ＃ 2070
The processing of the last link ended abnormally
All processing has been aborted.

然后尝试用MM2预优化结果还是一样
补充：输出文件显示L402出错,请问这是什么意思，关于L402我可以查阅哪些资料来了解？？是初始结构不合理吗？

[ Last edited by yolanda8886 on 2009-1-8 at 21:30 ]

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1楼 2009-01-08 18:13:37

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

yolanda8886

应助: (幼儿园)
在线:
虫号: 681461

谢谢大家，我的输入文件为：
%Chk=Untitled-1_(2)_-_复制.chk
# RPM3 Pop=(Minimal,) Test

Untitled-1_(2)_-_复制

0 1
C 0 5.002297 1.655290 1.883579
C 0 6.116742 0.779897 2.522540
C 0 5.706223 -0.710285 2.434250
C 0 4.315349 -0.928597 3.088463
C 0 3.275432 0.126673 2.606704
C 0 1.961909 0.051213 3.450402
O 0 7.371849 0.985557 1.898851
O 0 6.658501 -1.547337 3.067599
O 0 3.870442 -2.230687 2.717205
O 0 3.799610 1.449999 2.621273
O 0 1.772613 1.130994 4.358800
C 0 4.876253 3.096723 -3.324322
C 0 6.248550 2.656511 -2.749477
C 0 6.053628 1.710302 -1.538269
C 0 5.093728 2.332180 -0.485743
C 0 3.785539 2.772697 -1.204416
C 0 2.792602 3.479626 -0.239135
O 0 6.982671 1.986789 -3.760351
O 0 7.301593 1.435737 -0.927115
O 0 4.817586 1.340142 0.503249
O 0 4.066787 3.648768 -2.290877
O 0 3.350141 4.680377 0.272660
C 0 2.433260 0.597669 -7.377993
C 0 3.964509 0.351089 -7.323584
C 0 4.482889 0.615126 -5.887872
C 0 4.039855 2.012569 -5.367532
C 0 2.548650 2.314875 -5.699057
C 0 2.201066 3.816811 -5.479426
O 0 4.230430 -0.989607 -7.704388
O 0 5.900515 0.524948 -5.847929
O 0 4.221174 1.997043 -3.949305
O 0 2.170296 1.947683 -7.020462
O 0 2.587872 4.610000 -6.592821
C 0 -1.257106 -3.224724 -6.751896
C 0 -0.331347 -3.123470 -7.991022
C 0 0.932259 -2.289188 -7.666854
C 0 0.566088 -0.931031 -7.003563
C 0 -0.412073 -1.176518 -5.815289
C 0 -0.925770 0.148344 -5.175138
O 0 0.053912 -4.429117 -8.389884
O 0 1.659850 -2.105229 -8.869160
O 0 1.762977 -0.325277 -6.520980
O 0 -1.545012 -1.927989 -6.242063
O 0 -1.316158 -0.043334 -3.815826
C 0 -1.349262 -7.310982 -3.354177
C 0 -0.381353 -7.573311 -4.538275
C 0 0.065285 -6.221219 -5.145214
C 0 -1.157797 -5.333960 -5.511801
C 0 -2.214863 -5.308101 -4.366755
C 0 -3.555225 -4.680114 -4.846811
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O 0 0.866807 -6.463303 -6.290483
O 0 -0.650561 -4.021269 -5.739957
O 0 -2.483189 -6.603988 -3.839307
C 0 0.069421 -6.481224 1.771532
C 0 0.478190 -7.788296 1.043666
C 0 0.517011 -7.545731 -0.483516
C 0 -0.844359 -6.980336 -0.977216
C 0 -1.257448 -5.754460 -0.107109
C 0 -2.687672 -5.238522 -0.444684
O 0 1.742151 -8.269079 1.470449
O 0 0.849541 -8.767714 -1.120962
O 0 -0.673514 -6.579457 -2.334062
O 0 -1.194806 -6.053130 1.281853
O 0 -3.730473 -6.153570 -0.140548
C 0 3.923038 -3.270239 3.690244
C 0 4.405597 -4.588738 3.026874
C 0 3.360261 -5.053312 1.982280
C 0 1.956831 -5.182734 2.639978
C 0 1.607691 -3.858384 3.382145
C 0 0.250233 -3.882358 4.146837
O 0 5.664518 -4.411808 2.399877
O 0 3.732260 -6.298475 1.417056
O 0 1.019662 -5.434926 1.597536
O 0 2.647994 -3.491317 4.283287
O 0 -0.046842 -5.127940 4.762148
Si 0 2.278261 0.922120 6.035980
Si 0 2.236041 5.775702 1.092797
Si 0 2.974442 6.302563 -6.279653
Si 0 -0.196221 0.538829 -2.579168
Si 0 -5.397766 -3.378916 -3.326936
Si 0 -4.507022 -6.141166 1.445129
Si 0 0.066835 -5.269539 6.514584
C 0 -4.139021 -2.203009 -2.554636
C 0 -6.604468 -3.913762 -1.972918
C 0 -6.349334 -2.509068 -4.729312
C 0 -5.385166 -1.742098 -5.683242
C 0 -7.351384 -1.486036 -4.115957
C 0 -7.142082 -3.565873 -5.551893
C 0 -3.667963 -7.415242 2.566593
C 0 -6.251701 -6.814758 1.124757
C 0 -4.673117 -4.466123 2.339811
C 0 -5.539790 -4.673709 3.621014
C 0 -5.384969 -3.419694 1.434509
C 0 -3.301816 -3.893994 2.804128
C 0 1.756505 -4.713994 7.144709
C 0 -0.079904 -7.122087 6.876183
C 0 -1.347077 -4.341446 7.390032
C 0 -0.920651 -2.886401 7.740009
C 0 -1.727842 -5.073709 8.710235
C 0 -2.593011 -4.291939 6.459181
C 0 3.954560 1.760004 6.271276
C 0 2.429043 -0.889083 6.549005
C 0 0.972372 1.739589 7.161266
C 0 1.531953 1.905117 8.603879
C 0 -0.300578 0.844149 7.204904
C 0 0.584276 3.140674 6.608449
C 0 0.801519 6.240847 -0.044123
C 0 3.211754 7.359841 1.441552
C 0 1.600733 5.054253 2.736823
C 0 2.816068 4.619518 3.606404
C 0 0.665388 3.831451 2.500039
C 0 0.791931 6.140720 3.505580
C 0 3.198198 7.117098 -7.973977
C 0 4.633883 6.412168 -5.382916
C 0 1.627146 7.242207 -5.314684
C 0 1.747657 6.995795 -3.782198
C 0 0.209539 6.809067 -5.790208
C 0 1.790840 8.771599 -5.568131
C 0 0.079749 2.395278 -2.807246
C 0 1.437521 -0.400675 -2.714631
C 0 -0.952978 0.209674 -0.860462
C 0 -0.100678 0.894171 0.246621
C 0 -0.999206 -1.323260 -0.587319
C 0 -2.395168 0.791763 -0.812707
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H 0 6.226267 1.060379 3.607679
H 0 5.655682 -1.013417 1.351023
H 0 4.426202 -0.820122 4.200613
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H 0 6.338735 -2.487413 3.015510
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H 0 5.596926 3.239132 -0.052881
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H 0 2.554319 2.773012 0.597925
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H 0 6.446572 1.212208 -4.075157
H 0 7.133455 0.973011 -0.065729
H 0 2.108519 0.456898 -8.447583
H 0 4.482574 1.050400 -8.038420
H 0 4.059428 -0.177297 -5.207859
H 0 4.680774 2.785429 -5.873693
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H 0 2.690475 4.162001 -4.532640
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H 0 4.655897 -3.018654 4.507957
H 0 4.510860 -5.384440 3.817078
H 0 3.306707 -4.295941 1.150467
H 0 2.008604 -6.028939 3.378066
H 0 1.504878 -3.055727 2.596621
H 0 -0.562664 -3.666734 3.399271
H 0 0.227283 -3.034108 4.880551
H 0 5.857577 -5.213504 1.847297
H 0 2.916688 -6.727290 1.047216
H 0 -4.620964 -1.204835 -2.388563
H 0 -3.253221 -2.085111 -3.231367
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H 0 -8.087535 -1.997097 -3.440857
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H 0 -6.183198 -7.698397 0.436924
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H 0 -5.669001 -3.701653 4.167511
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H 0 -6.561882 -5.056789 3.362093
H 0 -5.404975 -2.418712 1.941941
H 0 -6.444496 -3.724672 1.227298
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H 0 2.504898 8.191824 1.698911
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H 0 -1.626235 -1.540844 0.318189
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H 0 -2.387369 1.897712 -1.003696