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smalldog

铁虫 (小有名气)

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虫号: 661947
注册: 2008-11-25
专业: 分析化学

[求助] 分子优化总是出错，请大家帮忙

我用高斯优化一个有机分子但是run一会就stop，急求帮助，先谢谢大家
输入文件如下
%chk=cyanine.chk
%nprocshared=8
%rwf=1.rwf

%mem=2000MW
# opt b3lyp/3-21g* geom=connectivity pop=reg test

cyanine

-1 1
N 0 -4.720453 -4.120573 0.182235
C 0 -3.827670 -3.065976 0.144572
C 0 -4.585020 -1.738038 0.117240
C 0 -6.004544 -2.289498 0.145707
C 0 -7.170977 -1.524607 0.135699
C 0 -8.419267 -2.157148 0.162723
C 0 -8.476485 -3.555548 0.202356
C 0 -7.312998 -4.328973 0.213459
C 0 -6.067841 -3.692569 0.184391
C 0 -4.250362 -5.522014 0.202592
C 0 -4.357472 -0.892019 1.379703
C 0 -4.382289 -0.954988 -1.189091
S 0 -9.957700 -1.200960 0.149999
O 0  -10.611856 -1.544380 1.405011
O 0  -10.675585 -1.674723 -1.025220
O 0 -9.586367 0.203571 0.064244
C 0 3.437735 2.288000 -0.032231
C 0 2.725418 3.642977 -0.115429
C 0 3.936503 4.553584 -0.153769
N 0 4.807179 2.484652 -0.033908
C 0 5.156164 3.861124 -0.105370
C 0 6.353420 4.585419 -0.135017
C 0 6.312333 5.979245 -0.215520
C 0 5.094917 6.670367 -0.266139
C 0 3.899176 5.945942 -0.233601
C 0 1.882705 3.928023 1.137442
C 0 1.907544 3.788607 -1.408182
C 0 5.768718 1.369041 0.008037
S 0 5.097144 8.478500 -0.374326
O 0 3.706086 8.905250 -0.402018
O 0 5.809632 8.770733 -1.610421
O 0 5.806156 8.917143 0.819729
C 0 2.661991 1.133539 0.020117
C 0 3.033220 -0.240250 0.108538
C 0 2.180185 -1.349761 0.114013
C 0 0.769098 -1.259276 0.055358
C 0 -0.077258 -2.392457 0.050097
C 0 -1.464563 -2.187518 0.079708
C 0 -2.444398 -3.219665 0.130645
C 0 -5.231107 -6.697822 0.214974
C 0 7.283020 1.589979 -0.056756
C 0 0.529899 -3.776774 0.012312
C 0 1.953427 -3.753801 -0.554005
C 0 2.806940 -2.726501 0.192603
H 0 -7.094701 -0.427507 0.106291
H 0 -9.452747 -4.067898 0.225587
H 0 -7.426095 -5.418444 0.245034
H 0 -3.606882 -5.676626 -0.698705
H 0 -3.606719 -5.650953 1.107633
H 0 -5.024587 -0.001101 1.395928
H 0 -3.320005 -0.505727 1.460215
H 0 -4.562730 -1.483881 2.300917
H 0 -5.051062 -0.066433 -1.236433
H 0 -4.603420 -1.591597 -2.076102
H 0 -3.347405 -0.571594 -1.307464
H 0 7.340502 4.111763 -0.098028
H 0 7.263639 6.536504 -0.239775
H 0 2.925090 6.455990 -0.272110
H 0 1.464699 4.959584 1.118461
H 0 1.018398 3.232717 1.223727
H 0 2.492562 3.826953 2.064154
H 0 1.493535 4.816717 -1.511925
H 0 2.534326 3.583808 -2.306010
H 0 1.041348 3.090882 -1.433781
H 0 5.539127 0.704605 -0.860990
H 0 5.593173 0.816963 0.963718
H 0 1.581243 1.332088 -0.020141
H 0 4.096769 -0.494913 0.177160
H 0 0.288714 -0.270265 0.040560
H 0 -1.812205 -1.145866 0.077679
H 0 -2.055708 -4.246204 0.165465
H 0 -4.681307 -7.668003 0.217319
H 0 -5.860081 -6.697097 1.133732
H 0 -5.871696 -6.706258 -0.695856
H 0 7.822165 0.613845 -0.038811
H 0 7.654314 2.159137 0.825233
H 0 7.585352 2.092847 -1.003286
H 0 0.533734 -4.187159 1.049525
H 0 -0.066194 -4.460735 -0.635532
H 0 1.922238 -3.486869 -1.638345
H 0 2.413368 -4.768255 -0.477372
H 0 3.832516 -2.731867 -0.246318
H 0 2.898864 -3.009566 1.267644

stop后的log文件如下
Entering Gaussian System, Link 0=/home_soft/soft/x86_64/apps/Chem/Gaussian03/g03/g03
Input=cyanine4.gjf
Output=cyanine4.log
Initial command:
/home_soft/soft/x86_64/apps/Chem/Gaussian03/g03/l1.exe /pbs/cn35/pub08/z07-8823/Gau-4441.inp -scrdir=/pbs/cn35/pub08/z07-8823/
Entering Link 1 = /home_soft/soft/x86_64/apps/Chem/Gaussian03/g03/l1.exe PID=    4449.

Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, 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 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 03, Revision E.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,
V. Bakken, 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., Wallingford CT, 2004.

******************************************
Gaussian 03:  EM64L-G03RevE.01 11-Sep-2007
            23-Sep-2011
******************************************
%chk=cyanine.chk
%nprocshared=8
Will use up to 8 processors via shared memory.
%rwf=1.rwf
%mem=2000MW
-------------------------------------------------
# opt b3lyp/3-21g* geom=connectivity pop=reg test
-------------------------------------------------
1/14=-1,18=20,26=3,38=1,57=2/1,3;
2/9=110,17=6,18=5,40=1/2;
3/5=5,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3;
4//1;
5/5=2,38=5/2;
6/28=1/1;
7//1,2,3,16;
1/14=-1,18=20/3(3);
2/9=110/2;
6/19=2,28=1/1;
99//99;
2/9=110/2;
3/5=5,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3;
4/5=5,16=3/1;
5/5=2,38=5/2;
7//1,2,3,16;
1/14=-1,18=20/3(-5);
2/9=110/2;
6/19=2,28=1/1;
99/9=1/99;
-------
cyanine
-------
Symbolic Z-matrix:
Charge = -1 Multiplicity = 1
N                   0 -4.72045  -4.12057 0.18224
C                   0 -3.82767  -3.06598 0.14457
C                   0 -4.58502  -1.73804 0.11724
C                   0 -6.00454  -2.2895 0.14571
C                   0 -7.17098  -1.52461 0.1357
C                   0 -8.41927  -2.15715 0.16272
C                   0 -8.47649  -3.55555 0.20236
C                   0 -7.313 -4.32897 0.21346
C                   0 -6.06784  -3.69257 0.18439
C                   0 -4.25036  -5.52201 0.20259
C                   0 -4.35747  -0.89202 1.3797
C                   0 -4.38229  -0.95499  -1.18909
S                   0 -9.9577 -1.20096 0.15
O                   0 -10.61186  -1.54438 1.40501
O                   0 -10.67558  -1.67472  -1.02522
O                   0 -9.58637 0.20357 0.06424
C                   0    3.43773 2.288 -0.03223
C                   0    2.72542 3.64298  -0.11543
C                   0    3.9365 4.55358  -0.15377
N                   0    4.80718 2.48465  -0.03391
C                   0    5.15616 3.86112  -0.10537
C                   0    6.35342 4.58542  -0.13502
C                   0    6.31233 5.97925  -0.21552
C                   0    5.09492 6.67037  -0.26614
C                   0    3.89918 5.94594  -0.2336
C                   0    1.88271 3.92802 1.13744
C                   0    1.90754 3.78861  -1.40818
C                   0    5.76872 1.36904 0.00804
S                   0    5.09714 8.4785 -0.37433
O                   0    3.70609 8.90525  -0.40202
O                   0    5.80963 8.77073  -1.61042
O                   0    5.80616 8.91714 0.81973
C                   0    2.66199 1.13354 0.02012
C                   0    3.03322  -0.24025 0.10854
C                   0    2.18019  -1.34976 0.11401
C                   0    0.7691 -1.25928 0.05536
C                   0 -0.07726  -2.39246 0.0501
C                   0 -1.46456  -2.18752 0.07971
C                   0 -2.4444 -3.21966 0.13065
C                   0 -5.23111  -6.69782 0.21497
C                   0    7.28302 1.58998  -0.05676
C                   0    0.5299 -3.77677 0.01231
C                   0    1.95343  -3.7538 -0.55401
C                   0    2.80694  -2.7265 0.1926
H                   0 -7.0947 -0.42751 0.10629
H                   0 -9.45275  -4.0679 0.22559
H                   0 -7.4261 -5.41844 0.24503
H                   0 -3.60688  -5.67663  -0.69871
H                   0 -3.60672  -5.65095 1.10763
H                   0 -5.02459  -0.0011 1.39593
H                   0 -3.32001  -0.50573 1.46022
H                   0 -4.56273  -1.48388 2.30092
H                   0 -5.05106  -0.06643  -1.23643
H                   0 -4.60342  -1.5916 -2.0761
H                   0 -3.34741  -0.57159  -1.30746
H                   0    7.3405 4.11176  -0.09803
H                   0    7.26364 6.5365 -0.23978
H                   0    2.92509 6.45599  -0.27211
H                   0    1.4647 4.95958 1.11846
H                   0    1.0184 3.23272 1.22373
H                   0    2.49256 3.82695 2.06415
H                   0    1.49354 4.81672  -1.51193
H                   0    2.53433 3.58381  -2.30601
H                   0    1.04135 3.09088  -1.43378
H                   0    5.53913 0.70461  -0.86099
H                   0    5.59317 0.81696 0.96372
H                   0    1.58124 1.33209  -0.02014
H                   0    4.09677  -0.49491 0.17716
H                   0    0.28871  -0.27027 0.04056
H                   0 -1.81221  -1.14587 0.07768
H                   0 -2.05571  -4.2462 0.16547
H                   0 -4.68131  -7.668    0.21732
H                   0 -5.86008  -6.6971 1.13373
H                   0 -5.8717 -6.70626  -0.69586
H                   0    7.82217 0.61385  -0.03881
H                   0    7.65431 2.15914 0.82523
H                   0    7.58535 2.09285  -1.00329
H                   0    0.53373  -4.18716 1.04953
H                   0 -0.06619  -4.46074  -0.63553
H                   0    1.92224  -3.48687  -1.63835
H                   0    2.41337  -4.76825  -0.47737
H                   0    3.83252  -2.73187  -0.24632
H                   0    2.89886  -3.00957 1.26764

End of file reading connectivity.
Error termination via Lnk1e in /home_soft/soft/x86_64/apps/Chem/Gaussian03/g03/l101.exe at Fri Sep 23 15:01:38 2011.
Job cpu time:  0 days  0 hours  0 minutes 18.5 seconds.
File lengths (MBytes):  RWF=    8 Int=    0 D2E=    0 Chk=    1 Scr=    1

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