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Garyee360

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[求助] 用GAUSSIAN计算cluster的原子电荷，出现错误，请大家指教已有1人参与

输入文件：
%chk=IRMOF3.chk
%mem=100MW
# b3lyp/genecp Pop=(ReadRadii,CHelpG)

Title Card Required

0 1
Zn(PDBName=Zn1,ResName=MOL,ResNum=1_C)             7.55500000 20.42800000 20.42800000
O(PDBName=O3,ResName=MOL,ResNum=1_C)                7.22600000 20.09900000 22.29600000
O(PDBName=O2,ResName=MOL,ResNum=1_C)                6.43700000 19.31000000 19.31000000
C(PDBName=C7,ResName=MOL,ResNum=1_C)                6.43700000 19.31000000 22.90100000
Zn(PDBName=Zn1,ResName=MOL,ResNum=1_C)             5.31900000 18.19200000 20.42800000
O(PDBName=O1,ResName=MOL,ResNum=1_C)                3.45000000 18.52000000 20.09900000
C(PDBName=C8,ResName=MOL,ResNum=1_C)                2.84600000 19.31000000 19.31000000
Zn(PDBName=Zn1,ResName=MOL,ResNum=1_C)             5.31900000 20.42800000 18.19200000
O(PDBName=O1,ResName=MOL,ResNum=1_C)                5.64700000 22.29600000 18.52000000
C(PDBName=C8,ResName=MOL,ResNum=1_C)                6.43700000 22.90100000 19.31000000
Zn(PDBName=Zn1,ResName=MOL,ResNum=1_C)             20.42800000 18.19200000 20.42800000
O(PDBName=O1,ResName=MOL,ResNum=1_C)                20.09900000 18.52000000 22.29600000
O(PDBName=O2,ResName=MOL,ResNum=1_C)                19.31000000 19.31000000 19.31000000
C(PDBName=C7,ResName=MOL,ResNum=1_C)                19.31000000 19.31000000 22.90100000
Zn(PDBName=Zn1,ResName=MOL,ResNum=1_C)             18.19200000 20.42800000 20.42800000
O(PDBName=O1,ResName=MOL,ResNum=1_C)                18.52000000 22.29600000 20.09900000
C(PDBName=C8,ResName=MOL,ResNum=1_C)                19.31000000 22.90100000 19.31000000
Zn(PDBName=Zn1,ResName=MOL,ResNum=1_C)             20.42800000 20.42800000 18.19200000
O(PDBName=O3,ResName=MOL,ResNum=1_C)                22.29600000 20.09900000 18.52000000
O(PDBName=O3,ResName=MOL,ResNum=1_C)                18.52000000 20.09900000 22.29600000
O(PDBName=O1,ResName=MOL,ResNum=1_C)                22.29600000 18.52000000 20.09900000
O(PDBName=O1,ResName=MOL,ResNum=1_C)                20.09900000 22.29600000 18.52000000
O(PDBName=O1,ResName=MOL,ResNum=1_C)                5.64700000 18.52000000 22.29600000
O(PDBName=O1,ResName=MOL,ResNum=1_C)                7.22600000 22.29600000 20.09900000
O(PDBName=O1,ResName=MOL,ResNum=1_C)                3.45000000 20.09900000 18.52000000
Zn(PDBName=Zn1,ResName=MOL,ResNum=1_C)             7.55500000 18.19200000 18.19200000
O(PDBName=O1,ResName=MOL,ResNum=1_C)                7.22600000 18.52000000 16.32300000
C(PDBName=C8,ResName=MOL,ResNum=1_C)                6.43700000 19.31000000 15.71900000
O(PDBName=O3,ResName=MOL,ResNum=1_C)                5.64700000 16.32300000 20.09900000
C(PDBName=C7,ResName=MOL,ResNum=1_C)                6.43700000 15.71900000 19.31000000
O(PDBName=O1,ResName=MOL,ResNum=1_C)                20.09900000 20.09900000 16.32300000
C(PDBName=C8,ResName=MOL,ResNum=1_C)                19.31000000 19.31000000 15.71900000
Zn(PDBName=Zn1,ResName=MOL,ResNum=1_C)             18.19200000 18.19200000 18.19200000
O(PDBName=O3,ResName=MOL,ResNum=1_C)                18.52000000 16.32300000 18.52000000
C(PDBName=C7,ResName=MOL,ResNum=1_C)                19.31000000 15.71900000 19.31000000
O(PDBName=O1,ResName=MOL,ResNum=1_C)                18.52000000 18.52000000 16.32300000
O(PDBName=O1,ResName=MOL,ResNum=1_C)                20.09900000 16.32300000 20.09900000
O(PDBName=O1,ResName=MOL,ResNum=1_C)                5.64700000 20.09900000 16.32300000
O(PDBName=O1,ResName=MOL,ResNum=1_C)                7.22600000 16.32300000 18.52000000
O(PDBName=O1,ResName=MOL,ResNum=1_C)                9.42300000 18.52000000 18.52000000
C(PDBName=C7,ResName=MOL,ResNum=1_C)                10.02800000 19.31000000 19.31000000
C(PDBName=C6,ResName=MOL,ResNum=1_C)                11.44000000 19.31000000 19.31000000
C(PDBName=C5,ResName=MOL,ResNum=1_C)                12.18800000 18.51300000 18.51300000
O(PDBName=O1,ResName=MOL,ResNum=1_C)                16.32300000 20.09900000 20.09900000
C(PDBName=C8,ResName=MOL,ResNum=1_C)                15.71900000 19.31000000 19.31000000
C(PDBName=C3,ResName=MOL,ResNum=1_C)                14.30700000 19.31000000 19.31000000
C(PDBName=C2,ResName=MOL,ResNum=1_C)                13.55900000 20.10700000 20.10700000
O(PDBName=O1,ResName=MOL,ResNum=1_C)                16.32300000 18.52000000 18.52000000
C(PDBName=C4,ResName=MOL,ResNum=1_C)                13.55900000 18.51300000 18.51300000
O(PDBName=O3,ResName=MOL,ResNum=1_C)                9.42300000 20.09900000 20.09900000
C(PDBName=C1,ResName=MOL,ResNum=1_C)                12.18800000 20.10700000 20.10700000
N(PDBName=N1,ResName=MOL,ResNum=1_C)                11.65300000 21.05200000 21.05200000
H(PDBName=H2,ResName=MOL,ResNum=1_C)                14.03400000 17.93100000 17.93100000
H(PDBName=H1,ResName=MOL,ResNum=1_C)                13.98100000 20.70900000 20.70900000
H(PDBName=H3,ResName=MOL,ResNum=1_C)                11.76500000 17.91100000 17.91100000
H(PDBName=H4,ResName=MOL,ResNum=1_C)                10.76200000 21.14300000 21.14300000
H(PDBName=H4,ResName=MOL,ResNum=1_C)                12.21000000 21.55300000 21.55300000

1 2 1.0 3 1.0 24 1.0 50 1.0
2 4 2.0
3 5 1.0 8 1.0 26 1.0
4 23 2.0
5 6 1.0 23 1.0 29 1.0
6 7 2.0
7 25 2.0
8 9 1.0 25 1.0 38 1.0
9 10 2.0
10 24 2.0
11 12 1.0 13 1.0 21 1.0 37 1.0
12 14 2.0
13 15 1.0 18 1.0 33 1.0
14 20 2.0
15 16 1.0 20 1.0 44 1.0
16 17 2.0
17 22 2.0
18 19 1.0 22 1.0 31 1.0
19
20
21
22
23
24
25
26 27 1.0 39 1.0 40 1.0
27 28 2.0
28 38 2.0
29 30 2.0
30 39 2.0
31 32 2.0
32 36 2.0
33 34 1.0 36 1.0 48 1.0
34 35 2.0
35 37 2.0
36
37
38
39
40 41 2.0
41 42 1.5 50 2.0
42 43 2.0 51 2.0
43 49 2.0 55 1.0
44 45 2.0
45 46 1.5 48 2.0
46 47 2.0 49 2.0
47 51 2.0 54 1.0
48
49 53 1.0
50
51 52 1.0
52 56 1.0 57 1.0
53
54
55
56
57

C O H N 0
6-31+g**
****
Zn  0
LANL2DZ
****

Zn  0
LANL2DZ

Zn 1.39

结果文件：
Entering Gaussian System, Link 0=g09
Initial command:
/home-gg/Soft/Gaussian.D01.Linda/g09/l1.exe "/home-gg/Soft/Gaussian.D01.Linda/g09/scratch/Gau-18129.inp" -scrdir="/home-gg/Soft/Gaussian.D01.Linda/g09/scratch/"
Entering Link 1 = /home-gg/Soft/Gaussian.D01.Linda/g09/l1.exe PID=    18130.

Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
         Gaussian, Inc.  All Rights Reserved.

This is part of the Gaussian(R) 09 program.  It is based on
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
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 FAR:

                  RESTRICTED RIGHTS LEGEND

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

Gaussian, Inc.
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492


---------------------------------------------------------------
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 09, Revision D.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.

******************************************
Gaussian 09:  ES64L-G09RevD.01 24-Apr-2013
               2-Mar-2016
******************************************
%NProcShared=4
Will use up to 4 processors via shared memory.
%LindaWorker=gg0249,gg0218,
%chk=IRMOF3.chk
%mem=100MW
SetLPE:  input flags=""
SetLPE: new flags=" -nodelist 'gg0249 gg0218'"
Will use up to 2 processors via Linda.
-------------------------------------
# b3lyp/genecp Pop=(ReadRadii,CHelpG)
-------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=7,11=2,16=1,17=8,25=1,30=1,74=-5/1,2,3;
4//1;
5/5=2,38=5/2;
6/7=2,8=2,9=2,10=2,15=8,20=103,28=1/1,2;
99/5=1,9=1/99;
-------------------
Title Card Required
-------------------
Symbolic Z-matrix:
Charge =  0 Multiplicity = 1
Zn(PDBName=Zn1,ResName=MOL,ResNum=1_C)  7.555    20.428 20.428
O(PDBName=O3,ResName=MOL,ResNum=1_C)  7.226    20.099 22.296
O(PDBName=O2,ResName=MOL,ResNum=1_C)  6.437    19.31    19.31
C(PDBName=C7,ResName=MOL,ResNum=1_C)  6.437    19.31    22.901
Zn(PDBName=Zn1,ResName=MOL,ResNum=1_C)  5.319    18.192 20.428
O(PDBName=O1,ResName=MOL,ResNum=1_C)  3.45    18.52    20.099
C(PDBName=C8,ResName=MOL,ResNum=1_C)  2.846    19.31    19.31
Zn(PDBName=Zn1,ResName=MOL,ResNum=1_C)  5.319    20.428 18.192
O(PDBName=O1,ResName=MOL,ResNum=1_C)  5.647    22.296 18.52
C(PDBName=C8,ResName=MOL,ResNum=1_C)  6.437    22.901 19.31
Zn(PDBName=Zn1,ResName=MOL,ResNum=1_C)  20.428 18.192 20.428
O(PDBName=O1,ResName=MOL,ResNum=1_C)  20.099 18.52    22.296
O(PDBName=O2,ResName=MOL,ResNum=1_C)  19.31    19.31    19.31
C(PDBName=C7,ResName=MOL,ResNum=1_C)  19.31    19.31    22.901
Zn(PDBName=Zn1,ResName=MOL,ResNum=1_C)  18.192 20.428 20.428
O(PDBName=O1,ResName=MOL,ResNum=1_C)  18.52    22.296 20.099
C(PDBName=C8,ResName=MOL,ResNum=1_C)  19.31    22.901 19.31
Zn(PDBName=Zn1,ResName=MOL,ResNum=1_C)  20.428 20.428 18.192
O(PDBName=O3,ResName=MOL,ResNum=1_C)  22.296 20.099 18.52
O(PDBName=O3,ResName=MOL,ResNum=1_C)  18.52    20.099 22.296
O(PDBName=O1,ResName=MOL,ResNum=1_C)  22.296 18.52    20.099
O(PDBName=O1,ResName=MOL,ResNum=1_C)  20.099 22.296 18.52
O(PDBName=O1,ResName=MOL,ResNum=1_C)  5.647    18.52    22.296
O(PDBName=O1,ResName=MOL,ResNum=1_C)  7.226    22.296 20.099
O(PDBName=O1,ResName=MOL,ResNum=1_C)  3.45    20.099 18.52
Zn(PDBName=Zn1,ResName=MOL,ResNum=1_C)  7.555    18.192 18.192
O(PDBName=O1,ResName=MOL,ResNum=1_C)  7.226    18.52    16.323
C(PDBName=C8,ResName=MOL,ResNum=1_C)  6.437    19.31    15.719
O(PDBName=O3,ResName=MOL,ResNum=1_C)  5.647    16.323 20.099
C(PDBName=C7,ResName=MOL,ResNum=1_C)  6.437    15.719 19.31
O(PDBName=O1,ResName=MOL,ResNum=1_C)  20.099 20.099 16.323
C(PDBName=C8,ResName=MOL,ResNum=1_C)  19.31    19.31    15.719
Zn(PDBName=Zn1,ResName=MOL,ResNum=1_C)  18.192 18.192 18.192
O(PDBName=O3,ResName=MOL,ResNum=1_C)  18.52    16.323 18.52
C(PDBName=C7,ResName=MOL,ResNum=1_C)  19.31    15.719 19.31
O(PDBName=O1,ResName=MOL,ResNum=1_C)  18.52    18.52    16.323
O(PDBName=O1,ResName=MOL,ResNum=1_C)  20.099 16.323 20.099
O(PDBName=O1,ResName=MOL,ResNum=1_C)  5.647    20.099 16.323
O(PDBName=O1,ResName=MOL,ResNum=1_C)  7.226    16.323 18.52
O(PDBName=O1,ResName=MOL,ResNum=1_C)  9.423    18.52    18.52
C(PDBName=C7,ResName=MOL,ResNum=1_C)  10.028 19.31    19.31
C(PDBName=C6,ResName=MOL,ResNum=1_C)  11.44    19.31    19.31
C(PDBName=C5,ResName=MOL,ResNum=1_C)  12.188 18.513 18.513
O(PDBName=O1,ResName=MOL,ResNum=1_C)  16.323 20.099 20.099
C(PDBName=C8,ResName=MOL,ResNum=1_C)  15.719 19.31    19.31
C(PDBName=C3,ResName=MOL,ResNum=1_C)  14.307 19.31    19.31
C(PDBName=C2,ResName=MOL,ResNum=1_C)  13.559 20.107 20.107
O(PDBName=O1,ResName=MOL,ResNum=1_C)  16.323 18.52    18.52
C(PDBName=C4,ResName=MOL,ResNum=1_C)  13.559 18.513 18.513
O(PDBName=O3,ResName=MOL,ResNum=1_C)  9.423    20.099 20.099
C(PDBName=C1,ResName=MOL,ResNum=1_C)  12.188 20.107 20.107
N(PDBName=N1,ResName=MOL,ResNum=1_C)  11.653 21.052 21.052
H(PDBName=H2,ResName=MOL,ResNum=1_C)  14.034 17.931 17.931
H(PDBName=H1,ResName=MOL,ResNum=1_C)  13.981 20.709 20.709
H(PDBName=H3,ResName=MOL,ResNum=1_C)  11.765 17.911 17.911
H(PDBName=H4,ResName=MOL,ResNum=1_C)  10.762 21.143 21.143
H(PDBName=H4,ResName=MOL,ResNum=1_C)  12.21    21.553 21.553

Error parsing secondary structure:
QPErr --- A syntax error was detected in the input line.
  1 2 1.0 3 1.0 24 1.0 50 1.0
  '
Last state= "Top"
TCursr=    101 LCursr=       1
Error termination via Lnk1e in /home-gg/Soft/Gaussian.D01.Linda/g09/l101.exe at Wed Mar  2 09:27:48 2016.
Job cpu time:    0 days  0 hours  0 minutes  1.0 seconds.
File lengths (MBytes):  RWF=    5 Int=    0 D2E=    0 Chk=    1 Scr=    1

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1楼 2016-03-02 11:58:47

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

wxl3862886

木虫 (小有名气)

应助: 2 (幼儿园)
金币: 1564.6
帖子: 109
在线: 203.1小时
虫号: 875382
注册: 2009-10-17
性别: GG
专业: 病毒学

【答案】应助回帖

感谢参与，应助指数 +1

初始构建的分子结构是否合理？

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