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Tom_LXD

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虫号: 527722
注册: 2008-03-18
专业: 材料化学

[交流] 【求助】求教：为什么无法运行啊？（我是新虫）

我是新虫，最近做氧化镝的模拟，从晶体数据库查得的晶体数据用 Diamond建立，导出为  .mol  文件，再用Chem3D9.0打开建立了Gaussian文件，可是无法在Gaussian下运行，提示如下：
Sever Error Message #2070
The processing of the last link ended abnormally.
All processing has been aborted.

运行出的部分如下：

Entering Link 1 = g:\tools\Gaussian 03\l1.exe PID=    2080.

Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc.
               All Rights Reserved.

This is the Gaussian(R) 03 program.  It is based on the
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
University), and the Gaussian 82(TM) system (copyright 1983,
Carnegie Mellon University). Gaussian is a federally registered
trademark of Gaussian, Inc.

This software contains proprietary and confidential information,
including trade secrets, belonging to Gaussian, Inc.

This software is provided under written license and may be
used, copied, transmitted, or stored only in accord with that
written license.

The following legend is applicable only to US Government
contracts under DFARS:

                  RESTRICTED RIGHTS LEGEND

Use, duplication or disclosure by the US Government is subject
to restrictions as set forth in subparagraph (c)(1)(ii) of the
Rights in Technical Data and Computer Software clause at DFARS
252.227-7013.

Gaussian, Inc.
Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA

The following legend is applicable only to US Government
contracts under FAR:

                  RESTRICTED RIGHTS LEGEND

Use, reproduction and disclosure by the US Government is subject
to restrictions as set forth in subparagraph (c) of the
Commercial Computer Software - Restricted Rights clause at FAR
52.227-19.

Gaussian, Inc.
Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA


---------------------------------------------------------------
Warning -- This program may not be used in any manner that
competes with the business of Gaussian, Inc. or will provide
assistance to any competitor of Gaussian, Inc.  The licensee
of this program is prohibited from giving any competitor of
Gaussian, Inc. access to this program.  By using this program,
the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
computational chemistry and represents and warrants to the
licensee that it is not a competitor of Gaussian, Inc. and that
it will not use this program in any manner prohibited above.
---------------------------------------------------------------


Cite this work as:
Gaussian 03, Revision B.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven,
K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi,
V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega,
G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota,
R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao,
H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross,
C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev,
A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala,
K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg,
V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain,
O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari,
J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford,
J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz,
I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham,
C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill,
B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople,
Gaussian, Inc., Pittsburgh PA, 2003.

*********************************************
Gaussian 03:  x86-Win32-G03RevB.01 3-Mar-2003
               26-Oct-2008
*********************************************
Default route:  MaxDisk=15GB
---------
# SP Test
---------
1/38=1/1;
2/17=6,18=5,40=1/2;
3/11=9,16=1,25=1,30=1/1,2,3;
4//1;
5/5=2,32=1,38=5/2;
6/7=2,8=2,9=2,10=2,28=1/1;
99/5=1,9=1/99;
----------
[No Title]
----------
Symbolic Z-matrix:
Charge =  0 Multiplicity = 1
Dy                0    0.       0.       0.
Dy                0    5.21    0.       0.
Dy                0    0.       5.21    0.
Dy                0    5.21    5.21    0.
Dy                0    0.       0.       5.21
Dy                0    5.21    0.       5.21
Dy                0    0.       5.21    5.21
Dy                0    5.21    5.21    5.21
Dy                0    0.       2.605    2.605
Dy                0    5.21    2.605    2.605
Dy                0    2.605    0.       2.605
Dy                0    2.605    5.21    2.605
Dy                0    2.605    2.605    0.
Dy                0    2.605    2.605    5.21
O                   0    1.3025 1.3025 1.3025
O                   0    1.3025 3.9075 3.9075
O                   0    3.9075 1.3025 3.9075
O                   0    3.9075 3.9075 1.3025
O                   0    3.9075 1.3025 1.3025
O                   0    3.9075 3.9075 3.9075
O                   0    1.3025 1.3025 3.9075
O                   0    1.3025 3.9075 1.3025

                        Input orientation:
---------------------------------------------------------------------
Center    Atomic    Atomic             Coordinates (Angstroms)
Number    Number    Type             X          Y          Z
---------------------------------------------------------------------
1       66          0       0.000000 0.000000 0.000000
2       66          0       5.210000 0.000000 0.000000
3       66          0       0.000000 5.210000 0.000000
4       66          0       5.210000 5.210000 0.000000
5       66          0       0.000000 0.000000 5.210000
6       66          0       5.210000 0.000000 5.210000
7       66          0       0.000000 5.210000 5.210000
8       66          0       5.210000 5.210000 5.210000
9       66          0       0.000000 2.604999 2.604999
10       66          0       5.210000 2.604999 2.604999
11       66          0       2.604999 0.000000 2.604999
12       66          0       2.604999 5.210000 2.604999
13       66          0       2.604999 2.604999 0.000000
14       66          0       2.604999 2.604999 5.210000
15       8          0       1.302499 1.302499 1.302499
16       8          0       1.302499 3.907500 3.907500
17       8          0       3.907500 1.302499 3.907500
18       8          0       3.907500 3.907500 1.302499
19       8          0       3.907500 1.302499 1.302499
20       8          0       3.907500 3.907500 3.907500
21       8          0       1.302499 1.302499 3.907500
22       8          0       1.302499 3.907500 1.302499
---------------------------------------------------------------------
                  Distance matrix (angstroms):
                  1       2       3       4       5
   1  Dy 0.000000
   2  Dy 5.210000 0.000000
   3  Dy 5.210000 7.368053 0.000000
   4  Dy 7.368053 5.210000 5.210000 0.000000
   5  Dy 5.210000 7.368053 7.368053 9.023985 0.000000
   6  Dy 7.368053 5.210000 9.023985 7.368053 5.210000
   7  Dy 7.368053 9.023985 5.210000 7.368053 5.210000
   8  Dy 9.023985 7.368053 7.368053 5.210000 7.368053
   9  Dy 3.684025 6.380920 3.684026 6.380921 3.684026
10  Dy 6.380920 3.684025 6.380921 3.684026 6.380921
11  Dy 3.684025 3.684026 6.380920 6.380921 3.684026
12  Dy 6.380920 6.380921 3.684025 3.684026 6.380921
13  Dy 3.684025 3.684026 3.684026 3.684028 6.380920
14  Dy 6.380920 6.380921 6.380921 6.380922 3.684025
15  O 2.255994 4.319904 4.319904 5.677467 4.319904
16  O 5.677466 6.767989 4.319903 5.677467 4.319903
17  O 5.677466 4.319903 6.767989 5.677467 4.319903
18  O 5.677466 4.319903 4.319903 2.255996 6.767989
19  O 4.319903 2.255995 5.677466 4.319904 5.677466
20  O 6.767989 5.677466 5.677466 4.319904 5.677466
21  O 4.319903 5.677466 5.677466 6.767990 2.255995
22  O 4.319903 5.677466 2.255995 4.319904 5.677466
                  6       7       8       9       10
   6  Dy 0.000000
   7  Dy 7.368053 0.000000
   8  Dy 5.210000 5.210000 0.000000
   9  Dy 6.380921 3.684028 6.380922 0.000000
10  Dy 3.684026 6.380922 3.684028 5.210000 0.000000
11  Dy 3.684028 6.380921 6.380922 3.684025 3.684026
12  Dy 6.380922 3.684026 3.684028 3.684026 3.684028
13  Dy 6.380921 6.380921 6.380922 3.684025 3.684026
14  Dy 3.684026 3.684026 3.684028 3.684026 3.684028
15  O 5.677467 5.677467 6.767990 2.255996 4.319905
16  O 5.677467 2.255996 4.319905 2.255997 4.319905
17  O 2.255996 5.677467 4.319905 4.319904 2.255997
18  O 5.677467 5.677467 4.319905 4.319904 2.255997
19  O 4.319904 6.767990 5.677467 4.319904 2.255996
20  O 4.319904 4.319904 2.255996 4.319904 2.255997
21  O 4.319904 4.319904 5.677467 2.255996 4.319905
22  O 6.767990 4.319904 5.677467 2.255996 4.319905
               11       12       13       14       15
11  Dy 0.000000
12  Dy 5.210000 0.000000
13  Dy 3.684025 3.684026 0.000000
14  Dy 3.684026 3.684028 5.210000 0.000000
15  O 2.255996 4.319905 2.255996 4.319905 0.000000
16  O 4.319904 2.255997 4.319904 2.255997 3.684028
17  O 2.255997 4.319905 4.319904 2.255997 3.684028
18  O 4.319904 2.255997 2.255997 4.319905 3.684028
19  O 2.255996 4.319905 2.255996 4.319905 2.605001
20  O 4.319904 2.255997 4.319904 2.255997 4.511994
21  O 2.255996 4.319905 4.319904 2.255996 2.605001
22  O 4.319904 2.255996 2.255996 4.319905 2.605001
               16       17       18       19       20
16  O 0.000000
17  O 3.684028 0.000000
18  O 3.684028 3.684028 0.000000
19  O 4.511994 2.605001 2.605001 0.000000
20  O 2.605001 2.605001 2.605001 3.684028 0.000000
21  O 2.605001 2.605001 4.511994 3.684028 3.684028
22  O 2.605001 4.511994 2.605001 3.684028 3.684028
               21       22
21  O 0.000000
22  O 3.684028 0.000000
This structure is nearly, but not quite of a higher symmetry.
Consider Symm=Loose if the higher symmetry is desired.
This structure is nearly, but not quite of a higher symmetry.
Consider Symm=Loose if the higher symmetry is desired.
Stoichiometry Dy14O8
Framework group  C1[X(Dy14O8)]
Deg. of freedom 60
Full point group                C1    NOp 1
Largest Abelian subgroup       C1    NOp 1
Largest concise Abelian subgroup C1    NOp 1
                     Standard orientation:
---------------------------------------------------------------------
Center    Atomic    Atomic             Coordinates (Angstroms)
Number    Number    Type             X          Y          Z
---------------------------------------------------------------------
1       66          0       2.833185 -2.354805 -2.605000
2       66          0       2.354805 2.833186 -2.605000
3       66          0    -2.354806 -2.833185 -2.605000
4       66          0    -2.833186 2.354806 -2.605000
5       66          0       2.833185 -2.354805 2.605000
6       66          0       2.354805 2.833186 2.605000
7       66          0    -2.354806 -2.833185 2.605000
8       66          0    -2.833186 2.354806 2.605000
9       66          0       0.239191 -2.593995 0.000000
10       66          0    -0.239189 2.593996 0.000000
11       66          0       2.593995 0.239189 0.000000
12       66          0    -2.593996 -0.239191 0.000000
13       66          0       0.000000 0.000000 -2.605000
14       66          0       0.000000 0.000000 2.605000
15       8          0       1.416594 -1.177403 -1.302501
16       8          0    -1.177403 -1.416594 1.302500
17       8          0       1.177403 1.416593 1.302500
18       8          0    -1.416593 1.177403 -1.302501
19       8          0       1.177403 1.416593 -1.302501
20       8          0    -1.416593 1.177403 1.302500
21       8          0       1.416594 -1.177403 1.302500
22       8          0    -1.177403 -1.416594 -1.302501
---------------------------------------------------------------------
Rotational constants (GHZ):    0.0222804    0.0222804    0.0222804
Standard basis: STO-3G (5D, 7F)
IA out of range in STO.
Error termination via Lnk1e in g:\tools\Gaussian 03\l301.exe at Sun Oct 26 15:52:39 2008.
Job cpu time:  0 days  0 hours  0 minutes  4.0 seconds.
File lengths (MBytes):  RWF=    11 Int=    0 D2E=    0 Chk=    1 Scr=    1

有哪位高手能够帮忙解决啊？不胜感激～～！

[ Last edited by Tom_LXD on 2008-11-6 at 20:50 ]

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1楼 2008-10-26 15:59:15

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

zhangji3013

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专业: 物理有机化学

★ ★
Tom_LXD(金币+1,VIP+0):可能错误就在结构了
lei0736(金币+1,VIP+0):谢谢

建立Gaussian文件后,用gview打开,如果不能打开,就是结构有问题

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2楼2008-10-26 16:37:37

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

Tom_LXD

铜虫 (初入文坛)

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专业: 材料化学

哦，是这样啊，那我再试试，谢了……

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3楼2008-10-26 18:20:29

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

abbott

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不要用QQ问我东西

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lei0736(金币+2,VIP+0):谢谢

瞎说！
STO基组只能用于1-54号元素！

你的原子都有66号了，怎么还可以用STO呢？这不是扯蛋呢吗？

Standard basis: STO-3G (5D, 7F)
IA out of range in STO.

这里不是写的很清楚吗？基组范围错误嘛？不要说你不明白这句话的意思。
推荐你在Linux下处理吧，否则在Win下的报错很迷茫的！一般都是2070错误！

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Chemistry[]==[]Chem[]is[]try!!!