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chenhua_jsu铜虫 (小有名气)
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[求助]
分子优化总是出错，请大家帮忙 已有6人参与
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Entering Gaussian System, Link 0=g09 Input=1.gjf Output=1.log Initial command: /public/software/g09/l1.exe /tmp/g09/Gau-5815.inp -scrdir=/tmp/g09/ Entering Link 1 = /public/software/g09/l1.exe PID= 5816. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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, 2010. ****************************************** Gaussian 09: AM64L-G09RevB.01 12-Aug-2010 18-Dec-2013 ****************************************** %chk=1.chk ----------------------------------------------------------------- # opt b3lyp/6-31+g(d) scrf=(cpcm,solvent=water) geom=connectivity ----------------------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=11,11=2,16=1,25=1,30=1,70=2101,71=1,72=1,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=11,11=2,16=1,25=1,30=1,70=2105,71=1,72=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5,53=1/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------- Untitled ACS Document 1996-1 ---------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -8.91163 1.5971 -1.69574 C -9.40885 0.34374 -1.46622 C -8.44269 -0.85429 -1.35001 C -7.12941 -0.59821 -1.47883 C -6.57549 0.73426 -1.8067 C -7.38863 1.8114 -1.88393 N -6.02034 -1.45895 -1.32285 C -4.91821 -0.77638 -1.50064 C -5.02835 0.73059 -2.0396 C -3.55563 -1.43439 -1.18251 C -2.38129 -0.75139 -1.2608 C -1.08422 -1.49974 -0.87365 C -6.09599 -2.89021 -0.98512 C -1.2008 -2.99865 -0.51246 C 0.10758 -3.73092 -0.86339 C 1.23785 -3.1374 -0.01647 C 1.36082 -1.64274 -0.32054 C 0.12839 -0.86811 -0.84807 C 2.53829 -1.02716 -0.0998 C 3.75017 -1.84913 0.38078 C 4.19624 -2.42503 1.52667 N 5.47801 -3.10532 1.55288 C 5.80914 -2.93246 2.91128 C 4.73436 -2.58751 3.61367 C 7.19742 -3.08746 3.53924 C 7.32792 -2.89182 4.87423 C 6.08918 -2.51618 5.72136 C 4.87064 -2.36976 5.13087 C 6.47318 -2.54129 0.62985 C 2.61882 0.48193 -0.30283 C 1.38856 1.21442 -0.86394 O 0.22924 0.49042 -1.32226 C 3.74482 1.16963 0.01174 C 3.76893 2.70173 -0.13077 C 2.66694 3.35501 -0.56818 C 1.39704 2.56616 -0.94708 C 2.55617 -1.25688 2.2227 O 2.68476 4.7784 -0.68002 H -9.57793 2.43264 -1.74906 H -10.46349 0.19356 -1.36295 H -8.80212 -1.84651 -1.17065 H -6.99137 2.78743 -2.07568 H -3.5347 -2.46264 -0.88467 H -2.35894 0.27408 -1.57021 H -5.26594 -3.40432 -1.42286 H -1.3898 -3.10224 0.53315 H -2.00897 -3.42533 -1.0673 H 0.00726 -4.77351 -0.64675 H 0.32425 -3.60562 -1.90374 H 1.0066 -3.26951 1.01924 H 2.15991 -3.6301 -0.24173 H 4.43657 -2.02088 -0.42096 H 8.04252 -3.34749 2.93953 H 8.28393 -2.99859 5.34178 H 6.19134 -2.37052 6.77645 H 4.01573 -2.10561 5.71696 H 6.61394 -1.50341 0.8487 H 4.61299 0.65005 0.36399 H 4.65608 3.25142 0.11499 H 0.52248 3.08542 -1.28402 H 1.86823 -0.85667 2.93575 H 2.01784 -1.6315 1.37831 H 3.22809 -0.48703 1.90446 H 3.57631 5.06727 -0.88347 C 7.8112 -3.28582 0.79405 H 8.55362 -2.60837 1.16117 H 7.68857 -4.09088 1.48813 H 6.12674 -2.64923 -0.37674 C 3.35437 -2.40332 2.86661 C 2.50126 -3.68181 2.96296 H 3.03103 -4.4226 3.52463 H 1.57633 -3.4574 3.45189 H 2.30368 -4.05372 1.97933 H 8.12109 -3.67552 -0.15305 H -7.00908 -3.29857 -1.36513 C -6.05558 -3.05942 0.54502 H -5.17287 -2.59474 0.93206 H -6.91957 -2.59978 0.97763 H -6.04622 -4.1013 0.78852 C -4.29173 1.73723 -1.13646 C -4.65386 0.85539 -3.52815 H -3.35391 1.99617 -1.5818 H -4.88836 2.61827 -1.02367 H -4.12113 1.29669 -0.1764 H -3.7197 0.36391 -3.70333 H -5.41455 0.3994 -4.12675 H -4.56713 1.88957 -3.78862 End of file reading connectivity. Error termination via Lnk1e in /public/software/g09/l101.exe at Wed Dec 18 20:32:25 2013. Job cpu time: 0 days 0 hours 0 minutes 0.3 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 有机分子，分子结构有点大，我是新手，不懂，最开始以为是我最开始的分子结构画的有问题，仔细检查，没有问题，但是一直出错 |
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枪下游魂
木虫 (著名写手)
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【答案】应助回帖
★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★
chenhua_jsu: 金币+50, ★有帮助 2013-12-25 09:12:16
chenhua_jsu: 金币+50, ★有帮助 2013-12-25 09:12:16
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如果你的分子是GV画的，默认是带geom=connectivity，你可以打开gjf文件看下，如果在分子坐标后面还有分子成键描述的，就不要去掉。没有的话需要去掉。 我指的比较耗时是在正常计算的情况下。 你一提交就停，问题可能出在输入文件里，但是一般这种情况报错信息里会给出的。但是你的这种情况并没有给出，那么我建议先掉大内存试试看。 |
7楼2013-12-19 10:03:21
jerkwin
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2楼2013-12-18 22:46:16
chenhua_jsu
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3楼2013-12-18 23:26:09
【答案】应助回帖
感谢参与，应助指数 +1
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我这里可以运行, GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3678 estimate D2E/DX2 ! ! R2 R(1,6) 1.5495 estimate D2E/DX2 ! ! R3 R(1,39) 1.07 estimate D2E/DX2 ! ! R4 R(2,3) 1.5435 estimate D2E/DX2 ! ! R5 R(2,40) 1.0703 estimate D2E/DX2 ! ! R6 R(3,4) 1.3442 estimate D2E/DX2 ! ! R7 R(3,41) 1.0704 estimate D2E/DX2 ! ..... 不过, 提示内存太小. |
4楼2013-12-18 23:33:57
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