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金币: 3.5
散金: 10
帖子: 21
在线: 18.7小时
虫号: 5711389
注册: 2017-02-23
专业: 质谱分析

[交流] 高斯报出L101错误，萌新请大神解答已有2人参与

下面是输入文件
%mem=100MW
%chk=TS-1.chk
#p opt=(calcfc,qst2) freq b3lyp/6-31g(d) nosymm geom=connectivity
iop(1/11=1,5/13=1,1/8=5)

Title Card Required

1 1
C                -4.52588700 0.50291200 -0.50623800
C                -3.17215800 0.43028800 -0.17062200
C                -2.49092300 1.48526900 0.48802400
C                -3.20147200 2.64438000 0.83828000
C                -4.54667200 2.72205200 0.50152000
C                -5.20108900 1.66753200 -0.16548400
H                -5.02974600 -0.31768000 -1.00764900
H                -2.72453700 3.45130200 1.38478100
H                -5.11046100 3.61028700 0.76849800
H                -6.25443000 1.76284400 -0.40838800
C                -1.13663000 0.99821600 0.65801700
C                -1.05051600 -0.28167200 0.11799900
H                -0.20628700 -0.95492200 0.07652200
N                -2.26408300 -0.60807300 -0.37165900
H                -2.48703500 -1.49845200 -0.79784200
O                1.30447300 0.78169600 1.65813000
O                -0.39241100 2.56806000 2.51390300
S                0.27166300 1.74151000 1.28535900
C                0.95852900 3.01002800 0.23979800
C                2.32753100 2.92915200 -0.03856900
C                2.88979300 3.90886500 -0.85685700
C                2.09317900 4.92936600 -1.38028200
C                0.72420800 4.98488000 -1.09464300
C                0.13836800 4.02135800 -0.27857500
H                2.92874600 2.12669300 0.37431300
H                3.95017200 3.86971600 -1.08438200
H                2.53895600 5.68638200 -2.01817100
H                0.11125000 5.77846800 -1.50973600
H                -0.92439400 4.05498400 -0.06440400
H                -1.26468162 2.27684703 2.23833274

1 2 1.5 6 1.5 7 1.0
2 3 1.5 14 1.0
3 4 1.5 11 1.0
4 5 1.5 8 1.0
5 6 1.5 9 1.0
6 10 1.0
7
8
9
10
11 12 1.5 18 1.0
12 13 1.0 14 1.5
13
14 15 1.0
15
16 18 2.0
17 18 1.0 30 1.0
18 19 1.0
19 20 1.5 24 1.5
20 21 1.5 25 1.0
21 22 1.5 26 1.0
22 23 1.5 27 1.0
23 24 1.5 28 1.0
24 29 1.0
25
26
27
28
29
30

Title Card Required

1 1
C                -4.40005062 -0.35126611 0.04632559
C                -3.37297862 0.48113689 -0.37654641
C                -3.18779062 1.79503489 0.08213159
C                -4.06290762 2.31655389 1.02750959
C                -5.11095462 1.49817289 1.46850759
C                -5.27728662 0.19132089 0.98882559
H                -4.52117262 -1.36318811 -0.32678741
H                -3.93368562 3.31873589 1.42021959
H                -5.81053262 1.88517289 2.20240759
H                -6.10051562 -0.41272411 1.35579159
C                -1.95104362 2.33171289 -0.56573041
C                -1.55886862 1.25559589 -1.48886141
H                -0.72191062 1.23367089 -2.17560841
N                -2.34686462 0.22445789 -1.32145741
H                -2.23012262 -0.66415511 -1.80372041
O                0.07924262 1.15182411 1.49489041
O                -0.82940738 3.49569911 2.04165641
S                -0.24858038 2.52607811 1.11469841
C                1.11707662 3.26224211 0.23476541
C                2.13865062 2.43246411 -0.23984559
C                3.20405262 3.02003311 -0.92158259
C                3.23401162 4.40364011 -1.11817559
C                2.20737462 5.21611111 -0.62747959
C                1.13445562 4.65009911 0.05920441
H                2.11529362 1.36502311 -0.04641059
H                4.01657262 2.39903011 -1.28565259
H                4.06880062 4.85340711 -1.64713259
H                2.24742062 6.29166611 -0.76784559
H                0.34604662 5.27038111 0.47311241
H                -1.46806067 3.27168164 -0.39814095

1 2 1.5 6 1.5 7 1.0
2 3 1.5 14 1.0
3 4 1.5 11 1.0
4 5 1.5 8 1.0
5 6 1.5 9 1.0
6 10 1.0
7
8
9
10
11 12 1.0 30 1.0
12 13 1.0 14 2.0
13
14 15 1.0
15
16 18 2.0
17 18 2.0
18 19 1.0
19 20 1.5 24 1.5
20 21 1.5 25 1.0
21 22 1.5 26 1.0
22 23 1.5 27 1.0
23 24 1.5 28 1.0
24 29 1.0
25
26
27
28
29
30

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