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angelxsw

新虫 (初入文坛)

应助: 0 (幼儿园)
金币: 153.1
帖子: 46
在线: 23.5小时
虫号: 986316
注册: 2010-03-31
专业: 理论和计算化学

[交流] 【求助】9999已有3人参与

%nproc=1
# opt=(calcfc,ts) b3lyp/6-31g

Title Card Required

1 1
H
C                1             B1
C                2             B2 1             A1
C                3             B3 2             A2 1             D1
C                4             B4 3             A3 2             D2
H                5             B5 4             A4 3             D3
C                2             B6 1             A5 3             D4
N                7             B7 2             A6 1             D5
H                7             B8 2             A7 1             D6
H                7             B9 2             A8 1             D7
H                3          B10 2             A9 1             D8
H                2          B11 1          A10 3             D9

B1          1.10946435
B2          1.41000019
B3          1.50999959
B4          1.23024471
B5          1.07295381
B6          1.92000000
B7          1.16000000
B8          1.09203972
B9          2.18399994
B10          1.10292519
B11          1.10567186
A1          114.04338208
A2          125.91616896
A3          178.22035182
A4          179.92473952
A5          87.47449637
A6          118.48000000
A7          123.62347189
A8          118.48000000
A9          113.65656887
A10       108.91120146
D1          -71.49413447
D2          173.54808679
D3          29.20461012
D4          119.66772476
D5          71.91607338
D6       -108.08392662
D7          71.91607338
D8          108.13187699
D9       -138.14462033

这个是输入文件总是只算一步就在9999掉下来下面是输出文件中的提示：
Error termination request processed by link 9999.
Error termination via Lnk1e in /home/zhao/g03/l9999.exe at Wed Dec 22 15:24:43 2010.
Job cpu time:  0 days  0 hours  2 minutes 55.9 seconds.
File lengths (MBytes):  RWF=    17 Int=    0 D2E=    0 Chk=    7 Scr=    1

哪位大侠看一下谢谢啦

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