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输入文件如下:
%chk=E:\mea+co2\mea+co2nosmdscan.chk
# opt=modredundant freq b3lyp/6-311++g(d,p) geom=connectivity
em=gd3bj
Title Card Required
0 1
N
H 1 1.01761725
H 1 1.01729453 2 107.27348770
C 1 1.46846572 3 110.57202762 2 -121.14747442 0
H 4 1.09271371 1 108.39499605 3 178.03563914 0
H 4 1.09334569 1 108.08366967 3 -65.86961920 0
C 4 1.51867696 1 114.85474671 3 56.67951932 0
H 7 1.09613937 4 110.26603355 1 57.30389540 0
H 7 1.09588399 4 109.20843209 1 176.38304682 0
O 7 1.43929323 4 108.81877656 1 -63.36112938 0
H 10 0.96462968 7 108.13846713 4 176.77816429 0
C 1 2.10000000 4 115.69273129 7 -179.79851915 0
O 12 1.17787309 1 103.12397460 4 22.02689620 0
O 12 1.17883436 1 98.35696162 4 -152.08819601 0
1 2 1.0 3 1.0 4 1.0
2
3
4 5 1.0 6 1.0 7 1.0
5
6
7 8 1.0 9 1.0 10 1.0
8
9
10 11 1.0
11
12 13 2.0 14 2.0
13
14
1 12 s 30 -0.0500
输出文件:
mea co2nosmdscan.rar
(133.62 KB, 下载次数 Times of downloads: 3)
希望大神能够指点
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