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[求助]
分子优化总是出错，请大家帮忙
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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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