24小时热门版块排行榜

返回列表

当前只显示满足指定条件的回帖，点击这里查看本话题的所有回帖

wf900828

新虫 (初入文坛)

应助: 0 (幼儿园)
金币: 28
帖子: 5
在线: 5.6小时
虫号: 2826776
注册: 2013-11-25
专业: 有机合成

[求助] 构型优化时出错Error termination request processed by link 9999. 已有6人参与

输入文件：
# opt=z-matrix b3lyp/6-311+g(d)

Title Card Required

0 1
H
O                1          B1
C                2          B2 1          A1
C                3          B3 2          A2 1          D1 0
C                3          B4 2          A3 1          D2 0
H                4          B5 3          A4 2          D3 0
H                4          B6 3          A5 2          D4 0
H                4          B7 3          A6 2          D5 0
H                5          B8 3          A7 2          D6 0
H                5          B9 3          A8 2          D7 0
Br                5          1.98 3          A9 2          D8 0
Br                2          B11 1          A10 3          D9 0

B1          1.94169021
B2          1.21498712
B3          1.50753858
B4          1.51882021
B5          1.09705848
B6          1.08896629
B7          1.09014432
B8          1.08933284
B9          1.08561153
B11          3.38101013
A1          130.89266459
A2          121.84227621
A3          119.74998000
A4          108.15868516
A5          109.92867455
A6          112.52024619
A7          112.28889160
A8          111.05710824
A9          109.76749456
A10          4.58790207
D1       -142.29314135
D2          35.32274523
D3          98.40408473
D4          -19.46056043
D5       -143.07105094
D6       -128.68836660
D7          -3.79507659
D8          114.03403457
D9          -36.77912923
输出文件出现：

"WOULD YOU TELL ME PLEASE, WHICH WAY I OUGHT TO WALK FROM HERE?"
"THAT DEPENDS A GREAT DEAL ON WHERE YOU WANT TO GO," SAID THE CAT.
"I DON'T MUCH CARE WHERE -- ", SAID ALICE.
"THEN IT DOESN'T MATTER WHICH WAY YOU WALK," SAID THE CAT.

                                    -- LEWIS CARROLL
Error termination request processed by link 9999.
Error termination via Lnk1e in C:\G03W\l9999.exe at Wed Feb 26 19:40:16 2014.
Job cpu time:  0 days  4 hours  4 minutes 29.0 seconds.
File lengths (MBytes):  RWF=    33 Int=    0 D2E=    0 Chk=    9 Scr=    1

回复此楼