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[交流] 【求助】求高手指点迷津急用

这是要算能量校正的  不知是哪里出错了我也不懂不知道该怎么修改求各位大侠急救
这事输入文件
%Chk=Untitled-3.chk
%MEM=1GB
%nproc=4
# RB3LYP/6-31++G** Counterpoise=2 Test

Untitled-3

1 1 0 1 1  1
6          0    -0.458924 0.208019 0.086842 1
6          0    -0.114298 1.542886 -0.248244 1
8          0       0.409592 -0.691113 0.554108 1
8          0       1.197711 1.897093 -0.075308 1
6          0    -1.078035 2.423612 -0.733823 1
6          0    -2.403928 2.013508 -0.901432 1
6          0    -2.765850 0.704401 -0.568819 1
6          0    -1.793344 -0.181718 -0.078948 1
6          0    -4.193819 0.250295 -0.739194 1
8          0    -4.348165 -0.957577 -1.512867 1
6          0    -4.844737 -0.110609 0.601876 1
7          0    -6.154396 -0.828433 0.332994 1
6          0    -6.768501 -1.516079 1.516337 1
1          0       1.402287 -0.429975 0.634722 1
1          0       1.325886 2.822696 -0.323547 1
1          0    -0.790001 3.439889 -0.992859 1
1          0    -3.137106 2.712299 -1.293564 1
1          0    -2.035297 -1.212206 0.165295 1
1          0    -4.769754 1.057299 -1.216283 1
1          0    -3.725117 -0.958814 -2.253362 1
1          0    -5.048339 0.768571 1.215535 1
1          0    -4.218222 -0.810769 1.157345 1
1          0    -6.826106 -0.166648 -0.068252 1
1          0    -5.936692 -1.497982 -0.421961 1
1          0    -7.701234 -1.988956 1.206807 1
1          0    -6.069171 -2.269223 1.879338 1
1          0    -6.960459 -0.776552 2.294152 1
6          0       4.961254 0.629759 1.763175 2
6          0       4.966306 0.841726 0.240044 2
6          0       3.851639 -0.127148 -0.277150 2
7          0       3.017787 -0.485498 0.897050 2
6          0       3.484394 0.332853 2.049202 2
6          0       4.431172 -1.385820 -0.901404 2
8          0       4.978405 -1.139055 -2.108663 2
8          0       4.420094 -2.485224 -0.385998 2
1          0       5.336816 1.499708 2.309721 2
1          0       5.580802 -0.232413 2.035565 2
1          0       5.934687 0.646887 -0.226507 2
1          0       4.687507 1.871092 -0.005892 2
1          0       3.243284 0.370203 -1.038386 2
1          0       3.199227 -1.472087 1.094702 2
1          0       2.899650 1.258937 2.078484 2
1          0       3.309011 -0.209607 2.981676 2
1          0       5.353523 -1.971946 -2.443970 2

输出文件在上传文件里。

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