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huying15

铜虫 (小有名气)

应助: 0 (幼儿园)
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散金: 29
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帖子: 66
在线: 19.6小时
虫号: 822978
注册: 2009-08-06
专业: 功能与智能高分子

[交流] 【求助】ONIOM计算出错已有3人参与

我用计算全甲基环糊精与3-羟基丁酸乙酯时，出现错误如下：
Error termination request processed by link 9999.
Error termination via Lnk1e in C:\G03W\l9999.exe at Tue Aug 31 07:56:51 2010.
我的输入文件时这样的，不知道该怎么改下
%Chk=C2C3-R_2A150.chk
%mem=256mb
%rwf=a,1990mb,b,1990mb,c,1990mb,d,1990mb,e,1990mb
# opt=tight oniom(b3lyp/6-31g(d):pm3) geom=connectivity pop=minimal test

C2C3-R_2A150

0 1 0 1 0 1
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C             0 1.835440 -1.578992 -2.965173 H
C             0 0.947508 -1.753209 -1.717113 H
C             0 -0.076393 -0.652252 -1.589687 H
O             0 -0.116458 -0.100808 -0.346028 H
C             0 -1.054117 0.947062 -0.092019 H
C             0 -0.681929 1.570342 1.237100 H
O             0 1.153541 -1.896888 -4.161514 H
O             0 -0.829503 -0.224596 -2.448215 H
H             0 3.650431 -2.463775 -3.786381 H
H             0 2.709949 -3.576723 -2.776200 H
H             0 3.669597 -2.285866 -2.021432 H
H             0 2.197225 -0.512025 -3.013171 H
H             0 1.595575 -1.795784 -0.813301 H
H             0 0.419194 -2.737805 -1.746631 H
H             0 -2.081108 0.517830 -0.065632 H
H             0 -1.029839 1.711368 -0.902944 H
H             0 -1.320176 2.455477 1.426020 H
H             0 0.371158 1.915577 1.268233 H
H             0 -0.824811 0.876522 2.076508 H
H             0 0.377449 -1.352589 -4.196398 H
C             0 2.097744 -5.206068 0.944535 L
C             0 1.582791 -6.030782 -0.274818 L
C             0 0.339651 -5.379420 -0.939686 L
C             0 -0.726110 -5.026339 0.144677 L
C             0 -0.053935 -4.210010 1.281307 L
C             0 -0.954864 -3.855175 2.484181 L
O             0 2.600033 -6.139995 -1.264742 L
O             0 -0.270095 -6.343743 -1.801318 L
O             0 -1.703396 -4.151638 -0.427041 L
O             0 1.052477 -4.922590 1.837468 L
O             0 -1.197404 -4.891195 3.409801 L
C             0 5.383156 -1.049260 1.498597 L
C             0 5.991537 -2.380264 0.975182 L
C             0 4.890967 -3.258345 0.336436 L
C             0 3.710432 -3.449687 1.336418 L
C             0 3.251084 -2.095096 1.954319 L
C             0 2.356765 -2.211983 3.216082 L
O             0 6.977697 -2.082981 -0.012370 L
O             0 5.425175 -4.563134 0.094756 L
O             0 2.618662 -3.955021 0.555473 L
O             0 4.332945 -1.265280 2.392078 L
O             0 3.004364 -2.731572 4.358080 L
C             0 4.663742 3.499290 -0.928920 L
C             0 4.832369 2.410989 -2.023589 L
C             0 4.781158 0.973379 -1.458233 L
C             0 5.481079 0.802134 -0.076972 L
C             0 5.432290 2.054456 0.840255 L
C             0 6.565284 2.094004 1.897537 L
O             0 4.003832 2.629977 -3.153246 L
O             0 5.289101 0.035830 -2.404948 L
O             0 4.737050 -0.258192 0.528233 L
O             0 5.541447 3.293187 0.144608 L
O             0 7.851497 2.396931 1.400535 L
C             0 0.372573 5.938601 0.908328 L
C             0 1.394087 6.671191 -0.012660 L
C             0 2.170352 5.605986 -0.818977 L
C             0 2.916347 4.707817 0.214709 L
C             0 2.006129 4.220027 1.386338 L
C             0 2.895396 3.905346 2.616958 L
O             0 0.883332 7.793838 -0.694696 L
O             0 3.167897 6.247305 -1.618017 L
O             0 3.344832 3.498542 -0.423516 L
O             0 1.049822 5.172300 1.864654 L
O             0 2.326788 2.979602 3.517396 L
C             0 -4.418292 4.017946 -0.341689 L
C             0 -3.579850 4.412767 -1.595303 L
C             0 -2.068873 4.320794 -1.265454 L
C             0 -1.768546 5.227252 -0.029433 L
C             0 -2.712940 4.862390 1.157831 L
C             0 -2.692812 5.956712 2.256224 L
O             0 -3.004503 5.486648 3.548412 L
O             0 -3.977921 3.772180 -2.789114 L
O             0 -1.350817 4.830625 -2.390839 L
O             0 -0.413669 4.933450 0.302447 L
O             0 -4.087855 4.804449 0.770070 L
C             0 -5.790784 -0.866971 1.049773 L
C             0 -6.848246 0.124890 0.481513 L
C             0 -6.114004 1.248926 -0.284552 L
C             0 -5.164104 1.967880 0.722905 L
C             0 -4.336355 0.982576 1.603084 L
C             0 -3.869122 1.656348 2.915319 L
O             0 -7.953233 -0.489195 -0.142966 L
O             0 -7.061809 2.226342 -0.726432 L
O             0 -4.151846 2.674688 -0.003351 L
O             0 -4.986662 -0.226419 2.001535 L
O             0 -4.879268 2.273025 3.681108 L
C             0 -2.880504 -4.766346 -0.906080 L
C             0 -3.480240 -3.958706 -2.092218 L
C             0 -3.978332 -2.563746 -1.639019 L
C             0 -4.836267 -2.640376 -0.336834 L
C             0 -4.226788 -3.597970 0.722477 L
C             0 -5.223932 -4.004537 1.835005 L
O             0 -2.443889 -3.816264 -3.061067 L
O             0 -4.833107 -2.089474 -2.686884 L
O             0 -4.808513 -1.291213 0.131396 L
O             0 -3.767611 -4.835555 0.177945 L
O             0 -6.468745 -4.494372 1.385673 L
C             0 3.344842 -7.329488 -1.199058 L
C             0 0.041862 -6.202878 -3.164355 L
C             0 -2.179057 -5.827053 3.043887 L
C             0 8.300888 -2.326848 0.388805 L
C             0 5.779971 -4.811220 -1.241851 L
C             0 2.929256 -4.124572 4.526065 L
C             0 2.667732 2.194923 -3.099565 L
C             0 6.646693 0.188300 -2.739526 L
C             0 8.642597 1.294547 1.040145 L
C             0 0.013480 7.606697 -1.778807 L
C             0 2.947755 6.164169 -3.002655 L
C             0 2.412437 1.635616 3.106212 L
C             0 -2.096597 4.545060 4.065625 L
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C             0 -5.650973 1.424567 4.493581 L
C             0 -2.846949 -3.981322 -4.395633 L
C             0 -4.524795 -0.815698 -3.185326 L
C             0 -6.529514 -5.871342 1.109646 L
H             0 2.804834 -5.799270 1.572908 L
H             0 1.291279 -7.039802 0.115548 L
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H             0 6.435786 -2.921356 1.848806 L
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H             0 -6.194856 -6.480630 1.957841 L
H             0 -5.951919 -6.140103 0.218321 L
H             0 -7.594818 -6.035628 0.927768 L

1 2 1.0 10 1.0 11 1.0 12 1.0
2 3 1.0 8 1.0 13 1.0
3 4 1.0 14 1.0 15 1.0
4 5 1.0 9 2.0
5 6 1.0
6 7 1.0 16 1.0 17 1.0
7 18 1.0 19 1.0 20 1.0
8 21 1.0
9
10

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