24小时热门版块排行榜

返回列表

风玲儿

银虫 (小有名气)

应助: 0 (幼儿园)
金币: 348.3
帖子: 59
在线: 21.4小时
虫号: 3076926
注册: 2014-03-21
性别: MM
专业: 理论和计算化学

[求助] 高斯09计算出现错误，求助已有1人参与

在用高斯09优化结构时出现的错误
输入文件为：%nprocshared=8
%mem=14GB
# opt freq=noraman b3lyp/genecp geom=connectivity

Title Card Required

0 1
C                -4.40719900 1.39847100 1.21138000
C                -3.83933000 0.25526900 0.62256600
C                -4.62260400 -0.57093400 -0.24047900
C                -5.97999800 -0.23959400 -0.40137100
C                -6.53156400 0.88136300 0.21584600
C                -5.74543000 1.71855600 1.01101200
H                -3.78432900 2.01165800 1.85588100
H                -6.60513600 -0.85515700 -1.03881500
H                -7.58167600 1.11139500 0.05615400
H                -6.17378500 2.59770600 1.48216600
C                -2.51246800 -0.15181500 0.99340700
C                -1.50450100 -0.75056100 1.39156400
C                -0.53946200 -1.66099700 2.02553400
H                0.17039400 -2.00773400 1.27017300
H                -1.09071600 -2.53370400 2.39856500
C                0.25886600 -1.02671500 3.19198300
H                -0.42571900 -0.73727300 3.99652000
H                0.76809000 -0.12434700 2.82816900
O                1.16756100 -1.95516400 3.73212700
H                1.85736300 -2.08846200 3.05533100
N                -4.05048700 -1.69743600 -0.84956500
C                -2.92511700 -1.46260300 -1.77884200
C                -1.84104600 -2.44337900 -1.68764500
C                -0.88291800 -3.18202000 -1.65258500
C                -4.92596200 -2.77240000 -1.29022900
H                -5.48226000 -2.53557800 -2.21475400
H                -4.30757100 -3.65373200 -1.48554400
H                -5.64104300 -3.02077900 -0.50163500
H                -2.52480900 -0.46361300 -1.58377700
H                -3.31729500 -1.43811300 -2.81202500
Au             -0.62546000 1.02586700 0.22716300
C                0.66098600 2.30761400 -0.67359300
C                2.26663900 3.84574300 -0.99900900
C                2.05316300 3.21530100 -2.18365300
H                2.95409100 4.63134700 -0.72823900
H                2.52268300 3.34100300 -3.14614600
N                1.05893000 2.28234100 -1.96691100
N                1.39635300 3.28015800 -0.08518500
C                0.63210000 1.27883100 -2.94284700
H                -0.45768800 1.27103500 -3.01097800
H                1.05392200 1.54024700 -3.91468300
H                0.99737000 0.30103600 -2.62697300
C                1.40712600 3.55666100 1.35019100
H                1.98557200 2.78181400 1.85802000
H                1.85566800 4.53799700 1.51717100
H                0.38280400 3.55737900 1.72673300
Sb                3.02246600 -0.84765100 -0.01588300
F                1.24511300 -1.06504700 -0.63509900
F                2.40592300 0.49581300 1.15984500
F                3.25010200 0.45143200 -1.34006700
F                4.74802500 -0.62571500 0.60739200
F                3.50988200 -2.21987600 -1.16921200
F                2.63500200 -2.10486400 1.33538300
H                -0.03585864 -3.83503585 -1.62158924

1 2 1.5 6 1.5 7 1.0
2 3 1.5 11 1.5
3 4 1.5 21 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 3.0
12 13 1.0
13 14 1.0 15 1.0 16 1.0
14
15
16 17 1.0 18 1.0 19 1.0
17
18
19 20 1.0
20
21 22 1.0 25 1.0
22 23 1.0 29 1.0 30 1.0
23 24 3.0
24 54 1.0
25 26 1.0 27 1.0 28 1.0
26
27
28
29
30
31 32 1.0
32 37 1.5 38 1.5
33 34 2.0 35 1.0 38 1.0
34 36 1.0 37 1.5
35
36
37 39 1.0
38 43 1.0
39 40 1.0 41 1.0 42 1.0
40
41
42
43 44 1.0 45 1.0 46 1.0
44
45
46
47 48 1.0 49 1.0 50 1.0 51 1.0 52 1.0 53 1.0
48
49
50
51
52
53
54

Au Sb 0
lanl2dz
****
C H N O F 0
6-31g
****

Au Sb 0
lanl2dz

输出文件出现的错误为： Error in internal coordinate system.
Error termination via Lnk1e in /opt/APP//g09/l103.exe at Mon Feb 22 16:11:48 2016.
Job cpu time:  0 days  0 hours 51 minutes 44.1 seconds.
File lengths (MBytes):  RWF= 316 Int=    0 D2E=    0 Chk=    8 Scr=    8

尝试了添加opt=cartesian 命令后。输出文件出现错误：
Life may have no meaning.  Or even worse, it may have a
meaning of which I disapprove.
                              -- Ashleigh Brilliant
Error termination request processed by link 9999.
Error termination via Lnk1e in /opt/APP//g09/l9999.exe at Sat Feb 27 04:24:17 2016.
Job cpu time:  4 days 13 hours 34 minutes 18.9 seconds.
File lengths (MBytes):  RWF= 340 Int=    0 D2E=    0 Chk=    12 Scr=    8

该如何解决这样的问题，在线等，求答案

回复此楼