24小时热门版块排行榜

>论坛更新日志 (1599)
>虫友互识 (41)
>导师招生 (27)
>论文投稿 (26)
>考研 (22)
>基金申请 (21)
>硕博家园 (19)
>公派出国 (19)
>找工作 (18)
>教师之家 (17)
>考博 (17)
>休闲灌水 (16)
>博后之家 (15)
>有机交流 (14)
>论文道贺祈福 (13)
>文献求助 (9)

返回列表

扳指儿1228

新虫 (初入文坛)

应助: 0 (幼儿园)
金币: 62.5
帖子: 6
在线: 7.5小时
虫号: 1809231
注册: 2012-05-10
专业: 分离过程

[求助] Gaussian 09计算单点能输入文件总是报错，求大神教应该怎么写

这是我的输入文件，配合物是钯的咪唑硫酮配位，完全菜鸟一枚，只是想在文章中加这么一小部分的数据，求教大神具体应该怎么改？感激不尽。。。
%nprocshared=1
#HF/genecp Opt=Cartesian

Title Card Required

0 1
Pd                0.00002400 -0.00020600 0.25357100
Cl             -1.67476700 -0.11428500 1.83346300
Cl                1.67464000 0.11460200 1.83357900
S                1.59906600 0.10077700 -1.54585400
S                -1.59890000 -0.10196000 -1.54597800
C                3.10489900 0.12581100 -0.71367500
C                -3.10480300 -0.12601100 -0.71391400
N                3.84608800 -0.97638500 -0.36451600
N                3.84757200 1.24215300 -0.46926100
N                -3.84556500 0.97662700 -0.36517400
N                -3.84794600 -1.24195800 -0.46914900
C                5.03503100 -0.59759800 0.43339600
C                3.26558600 -2.33221700 -0.24664200
C                5.09300300 0.94204000 0.26890200
C                3.37595300 2.62596700 -0.68541400
C                -5.03455200 0.59856200 0.43301800
C                -3.26436700 2.33220400 -0.24767000
C                -5.09341600 -0.94104900 0.26861400
C                -3.37694900 -2.62604200 -0.68489000
C                4.23052300 -3.42047200 -0.75915700
C                2.99966200 3.34780300 0.62687200
C                -4.22956900 3.42099500 -0.75851900
C                -3.00124800 -3.34770400 0.62766100
H                4.89638600 -0.88661100 1.47830500
H                5.93116900 -1.08513500 0.04585900
H                2.35018800 -2.32989100 -0.83829900
H                2.99664500 -2.51615800 0.79801500
H                5.10423800 1.45234700 1.23349000
H                5.96290400 1.26346500 -0.30944600
H                4.16008100 3.17361800 -1.21462900
H                2.50552600 2.55164600 -1.33831000
H                -4.89549800 0.88752400 1.47789000
H                -5.93050300 1.08657700 0.04566700
H                -2.34980100 2.32969100 -0.84061400
H                -2.99386600 2.51575100 0.79666300
H                -5.10528200 -1.45129500 1.23322400
H                -5.96333400 -1.26196400 -0.30999600
H                -4.16121900 -3.17346600 -1.21413300
H                -2.50635500 -2.55226800 -1.33762400
H                3.73706700 -4.38624600 -0.70975500
H                5.12892900 -3.46518100 -0.15180600
H                4.51364700 -3.22659100 -1.78914400
H                3.88025400 3.54245000 1.23011900
H                2.30750500 2.73902100 1.20206900
H                2.53110700 4.29744700 0.38791600
H                -3.73555100 4.38651600 -0.70973900
H                -5.12699900 3.46607300 -0.14975600
H                -4.51439400 3.22741900 -1.78809300
H                -3.88205900 -3.54193500 1.23072300
H                -2.30903400 -2.73901400 1.20288800
H                -2.53292600 -4.29755000 0.38905100

1 2 1.0 3 1.0 4 1.0 5 1.0
2
3
4 6 1.0
5 7 1.0
6 8 1.5 9 1.5
7 10 1.5 11 1.5
8 12 1.0 13 1.0
9 14 1.0 15 1.0
10 16 1.0 17 1.0
11 18 1.0 19 1.0
12 14 1.0 24 1.0 25 1.0
13 20 1.0 26 1.0 27 1.0
14 28 1.0 29 1.0
15 21 1.0 30 1.0 31 1.0
16 18 1.0 32 1.0 33 1.0
17 22 1.0 34 1.0 35 1.0
18 36 1.0 37 1.0
19 23 1.0 38 1.0 39 1.0
20 40 1.0 41 1.0 42 1.0
21 43 1.0 44 1.0 45 1.0
22 46 1.0 47 1.0 48 1.0
23 49 1.0 50 1.0 51 1.0
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51

C 0
6-31G(d)
****
Pd 0
lanl2dz
****
H 0
6-31G(d)
****
N 0
6-31G(d)
****
S 0
6-31G(d)
****
Cl 0
6-31G(d)
****

回复此楼