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lorna639木虫 (著名写手)
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[交流]
【求助】请问我用MPWB1K优化C6H5N,为何进行不下去啊？急求
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输入文件为 #P MPWB1K/6-31G** OPT FREQ No title specified 0 2 C C,1,R2 N,1,R3,2,A3 H,1,R4,2,A4,3,180.,0 C,2,R5,1,A5,3,0.,0 C,3,R6,1,A6,2,0.,0 H,2,R7,1,A7,3,180.,0 C,5,R8,2,A8,1,0.,0 H,5,R9,2,A9,1,180.,0 H,6,R10,3,A10,1,180.,0 H,8,R11,5,A11,2,180.,0 Variables: R2=1.34272112 R3=1.26491146 R4=1.10320714 R5=1.34182152 R6=1.26416613 R7=1.10338117 R8=1.34281235 R9=1.10414673 R10=1.10282773 R11=1.10335216 A3=123.5951757 A4=120.76061295 A5=118.12652261 A6=118.39165807 A7=120.88204513 A8=118.17565395 A9=120.93848762 A10=115.71281458 A11=120.94151233 输出为： Entering Link 1 = d:\program files\G03W\l1.exe PID= 2416. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, 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 D.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: IA32W-G03RevD.01 13-Oct-2005 13-Mar-2009 ****************************************** -------------------------- #P MPWB1K/6-31G** OPT FREQ -------------------------- QPERR --- A SYNTAX ERROR WAS DETECTED IN THE INPUT LINE. #P MPWB1K/6-31G** OPT FREQ ' Last state="GCL" TCursr= 1020 LCursr= 3 Error termination via Lnk1e in d:\program files\G03W\l1.exe at Fri Mar 13 13:22:18 2009. Job cpu time: 0 days 0 hours 0 minutes 0.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 1 Scr= 1 麻烦各位了，谢谢 [ Last edited by lei0736 on 2009-3-13 at 15:38 ] |
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