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dxyan

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[求助] 高斯报错求解答：gaussian FileIO error deteced line number 8147 已有1人参与

输入文件：%nprocshared=8
%mem=512MW
%chk=bata-dft1.chk
#p opt rb3lyp/6-31+g(d,p) geom=connectivity

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结果文件： dumping /fiocom/, unit = 3 NFiles =    1 SizExt = 524288 WInBlk =    512
               defal = T LstWrd =    65536 FType=2 FMxFil=10000

Number             0
Base          40448
End          65536
End1          65536
Wr Pntr       40448
Rd Pntr       40448
Length       25088
Error termination in NtrErr:
NtrErr Called from FileIO.
找不到错误原因，其他文件也都能算完，就这个算了2次都不行，帮忙看看问题出在哪里？谢谢！

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1楼 2016-02-22 09:37:13

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小范范1989

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能否把输入文件写完整？

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It doesn't matter how slow you are, as long as you're determined to get there, you'll get there.

2楼2016-02-22 11:09:01

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

小范范1989

木虫 (著名写手)

应助: 123 (高中生)
金币: 3821.3
散金: 968
红花: 243
帖子: 1979
在线: 452.8小时
虫号: 2013403
注册: 2012-09-19
性别: GG
专业: 原子和分子物理

http://muchong.com/html/201104/3031844.html
是不是这个原因？
%mem=512MW

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It doesn't matter how slow you are, as long as you're determined to get there, you'll get there.

3楼2016-02-22 11:10:00

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

dxyan

木虫 (正式写手)

应助: 0 (幼儿园)
金币: 2731.5
散金: 141
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引用回帖:

2楼: Originally posted by 小范范1989 at 2016-02-22 11:09:01
能否把输入文件写完整？

%nprocshared=8
%mem=512MW
%chk=bata.chk
#p opt rb3lyp/6-31+g(d,p) geom=connectivity

Title Card Required

0 1
C                -2.84383000 -1.76468600 0.26234500
C                -3.85236100 -2.49107500 -0.64104000
C                -5.27958800 -1.97601400 -0.43215700
C                -5.32917600 -0.46607400 -0.32183000
C                -4.14768700 0.26413600 -0.12235500
O                -2.90990600 -0.34590200 -0.03129700
C                -4.15215000 1.67078100 -0.03894100
C                -5.37817600 2.34914800 -0.15525300
C                -6.56039300 1.60919800 -0.33289800
C                -6.55936700 0.21292400 -0.41345400
O                -7.78645800 2.24155200 -0.44399200
C                -1.41172000 -2.18828500 -0.11319100
C                -0.26772600 -1.49638700 0.65604500
C                1.07874500 -1.81766600 0.06133900
C                2.11816400 -2.46275100 0.62167800
C                3.39808500 -2.67064700 -0.16592500
C                4.62082800 -1.89374900 0.38650300
C                5.87199400 -2.15996300 -0.40809100
C                6.62330300 -1.28499400 -1.10096000
C                6.33525400 0.20135500 -1.18775700
C                7.19379800 1.05341100 -0.21502700
C                6.98591000 2.53164800 -0.40938600
C                6.50487900 3.43571100 0.46230900
C                6.06828800 3.12795500 1.87509000
C                6.36895000 4.89018300 0.07359200
C                7.85276200 -1.74872400 -1.85013800
C                2.12100000 -3.02129300 2.02680500
C                -2.85151000 2.41887100 0.16302700
C                -7.85374400 -0.54365100 -0.60435200
C                -3.14121900 -1.98412400 1.75397200
H                -3.80352500 -3.57071100 -0.45935300
H                -3.54908100 -2.32353500 -1.68155600
H                -5.90991400 -2.31127700 -1.26392200
H                -5.71793100 -2.43032800 0.46823800
H                -1.33135700 -3.27471700 0.02149100
H                -1.28417500 -1.99540500 -1.18582300
H                -0.42775000 -0.41151900 0.60895900
H                -0.30258200 -1.77070600 1.71395800
H                3.64789500 -3.74268900 -0.17803800
H                3.24003600 -2.37454900 -1.20910600
H                4.38138900 -0.82590400 0.41226500
H                4.79549900 -2.19643500 1.42854000
H                6.18587100 -3.20597600 -0.41869300
H                5.27952200 0.41146500 -0.99233700
H                6.53161000 0.54147400 -2.21439400
H                8.25429800 0.81855800 -0.38397600
H                6.97330300 0.74569400 0.81148600
H                7.26132500 2.89772600 -1.40069100
H                6.66509600 3.70227500 2.59648500
H                5.02315100 3.42838800 2.02783600
H                6.15499400 2.07152800 2.13544100
H                5.32768700 5.22729400 0.16692100
H                6.96508300 5.53215600 0.73638000
H                6.69390600 5.06996700 -0.95537800
H                8.75329500 -1.21683500 -1.51638600
H                7.75342200 -1.54918400 -2.92577200
H                8.02851900 -2.82037300 -1.71804300
H                2.81326500 -2.47000700 2.67591100
H                2.46052100 -4.06531200 2.02273400
H                1.13706300 -2.99235700 2.49902600
H                -2.62126700 3.06706400 -0.69162000
H                -2.88590300 3.05565900 1.05487600
H                -2.02317200 1.72171500 0.28117200
H                -7.94514700 -1.36750600 0.11252900
H                -8.71273800 0.11554400 -0.47787900
H                -7.91781300 -0.98386900 -1.60840000
H                -2.43916200 -1.42111700 2.37378500
H                -3.05469100 -3.04661700 2.00806100
H                -4.14975200 -1.65170800 2.01274100
H                1.20594300 -1.47661500 -0.96820600
H                -7.67582300 3.19335000 -0.33635500
H                -5.41114996 3.41764107 -0.10904403

1 2 1.0 6 1.0 12 1.0 30 1.0
2 3 1.0 31 1.0 32 1.0
3 4 1.0 33 1.0 34 1.0
4 5 1.5 10 1.5
5 6 1.0 7 1.5
6
7 8 1.5 28 1.0
8 9 1.5 72 1.0
9 10 1.5 11 1.0
10 29 1.0
11 71 1.0
12 13 1.0 35 1.0 36 1.0
13 14 1.0 37 1.0 38 1.0
14 15 2.0 70 1.0
15 16 1.0 27 1.0
16 17 1.0 39 1.0 40 1.0
17 18 1.0 41 1.0 42 1.0
18 19 2.0 43 1.0
19 20 1.0 26 1.0
20 21 1.0 44 1.0 45 1.0
21 22 1.0 46 1.0 47 1.0
22 23 2.0 48 1.0
23 24 1.0 25 1.0
24 49 1.0 50 1.0 51 1.0
25 52 1.0 53 1.0 54 1.0
26 55 1.0 56 1.0 57 1.0
27 58 1.0 59 1.0 60 1.0
28 61 1.0 62 1.0 63 1.0
29 64 1.0 65 1.0 66 1.0
30 67 1.0 68 1.0 69 1.0
31
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4楼2016-02-22 11:55:39

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