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严加谨

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注册: 2016-05-30
专业: 电化学

[求助] 过渡态计算，出现 Error termination via Lnk1e in D:\G09W\l101.exe错误

#p opt=(calcfc,qst2,noeigentest) b3lyp/6-31g scrf=(solvent=water) geom=connectivity

conway

0 1
C                3.57496380 -0.74391872 -0.00010760
C                2.85116605 0.44175641 0.00029646
C                1.44945041 0.42736089 0.00027273
C                0.74214656 -0.79806101 -0.00012111
C                1.49046165 -1.98721914 -0.00060406
C                2.88517912 -1.96132134 -0.00061965
C                0.76614414 1.73078300 0.00092892
C                -0.74214508 -0.79806223 0.00010156
C                -1.44945051 0.42735896 -0.00028915
C                -0.76614637 1.73078336 -0.00094768
C                -2.85116584 0.44175324 -0.00035216
H                -3.34601171 1.40500297 -0.00078275
C                -3.57496251 -0.74392289 0.00010117
C                -2.88517692 -1.96132449 0.00064548
C                -1.49045895 -1.98722098 0.00062151
H                4.65754158 -0.72725759 -0.00006010
H                3.34601114 1.40500658 0.00071471
H                0.99229778 -2.94681908 -0.00103460
H                3.43344729 -2.89570300 -0.00102220
H                -4.65754031 -0.72726278 0.00005175
H                -3.43344364 -2.89570701 0.00107683
H                -0.99229531 -2.94682103 0.00108336
O                -1.37437862 2.81357094 -0.00081722
O                1.37437361 2.81356539 0.00086903

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

conway

0 1
C                3.55333698 -0.79483185 0.02491414
C                2.83536995 0.38442072 0.01572637
C                1.41490442 0.37684490 -0.03079350
C                0.72353039 -0.87330574 -0.00685477
C                1.49196151 -2.06383076 -0.00653398
C                2.87407286 -2.03049155 -0.00210332
C                0.68669097 1.61586467 -0.01893428
C                -0.72957432 -0.86986214 0.01989134
C                -1.41788375 0.38063248 0.03690346
C                -0.68522825 1.61697795 0.03618590
C                -2.83353302 0.39303701 -0.02740376
H                -3.35300344 1.33868218 -0.11860613
C                -3.55655704 -0.78323165 -0.03975841
C                -2.88194327 -2.02183109 -0.00224374
C                -1.49991155 -2.05926945 0.01524505
H                4.63577038 -0.77382161 0.06557737
H                3.35669567 1.33123405 0.08818494
H                0.99088606 -3.02335374 -0.00420490
H                3.43771681 -2.95548373 -0.00513401
H                -4.63823489 -0.75629089 -0.09436723
H                -3.44868479 -2.94469441 -0.00567014
H                -0.99942228 -3.01895706 0.01531822
O                -1.32525678 2.84464745 -0.00376433
O                1.34913003 2.84327259 0.00841800
H                -2.13140748 2.83476192 0.56977224
H                2.10728272 2.83782205 -0.63354281

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

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