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虫号: 1084221
注册: 2010-08-29
专业: 结构化学

[求助] Gaussview作图出来的给Gaussian的input file的格式问题，小白求帮助~~

只是想问这个内坐标之后的一堆从1到22的参数是什么啊。。。

%chk=D:\Drivers\Group2\Gaussview files\q2-2.chk
# opt=modredundant b3lyp/3-21g* geom=connectivity

q2

0 1
C
H                1 1.07000000
C                1 1.54000000 2  138.16968601
H                3 1.07000000 1  109.47122105 2  -95.02968017 0
H                3 1.07000000 1  109.47122073 2 24.97031993 0
H                3 1.07000000 1  109.47122075 2  144.97031962 0
C                1 1.54000000 3 87.15864072 4 -172.56588855 0
O                7 1.25840000 1  120.00000021 3  -18.67259321 0
N                7 1.47000000 1  119.99999999 3  161.32740580 0
H                9 1.00000001 7  109.47122065 1  -29.99999921 0
C                9 1.46999999 7  109.47122085 1 -149.99999959 0
H                11 1.07000001 9  109.47122075 7 -180.00000000 0
H                11 1.07000000 9  109.47122061 7  -60.00000001 0
H                11 1.07000000 9  109.47122091 7 60.00000025 0
N                1 1.47000000 3 82.31301271 7  140.16145694 0
H                15 1.00000000 1  109.47122063 3 -173.14427045 0
C                15 1.47000000 1  109.47122059 3 66.85572989 0
O                17 1.25840000 15  119.99999994 1 -150.00000023 0
H                17 1.84604170 15  104.18119024 1 -4.42125601 0
C                17 1.54000000 15  119.99999994 1 29.99999984 0
H                20 1.07000000 17  120.15844937 15 -156.18696682 0
H                20 1.07000000 17  119.60459788 15 17.27970348 0

1 2 1.0 3 1.0 7 1.0 15 1.0
2
3 4 1.0 5 1.0 6 1.0
4
5
6
7 8 2.0 9 1.0
8
9 10 1.0 11 1.0
10
11 12 1.0 13 1.0 14 1.0
12
13
14
15 16 1.0 17 1.0
16
17 18 2.0 20 1.0
18
19 20 1.0
20 21 1.0 22 1.0
21
22

D 3 1 15 16 S 2 30.000000

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