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水上漂0銀蟲 (小有名氣)
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[求助]
Gaussian算不了，求助！ 已有1人參與
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Gaussian 算不了，不知道是哪里錯(cuò)了！還有幾個(gè)類似化合物卻能算！ gif如下： %chk=C:\G09W\20151202 9150\20151202 xb9150.chk # opt freq hf/6-311g geom=connectivity xb9150 0 1 Cl -0.51960000 2.50800000 9.57840000 Cl 0.42160000 5.56810000 12.20330000 S 4.24920000 0.35500000 9.48040000 N 2.58630000 2.49170000 9.59110000 H 2.16060000 3.02810000 10.11080000 N 3.42370000 1.69750000 11.57960000 H 3.96090000 1.15090000 11.96930000 N 2.00720000 3.54710000 11.95800000 N 2.97600000 2.27990000 13.74940000 O 3.04410000 2.14910000 7.36580000 O 2.51790000 2.91630000 15.91400000 C 0.01090000 3.66510000 8.42530000 C -0.90320000 4.61660000 7.98490000 H -1.76280000 4.62050000 8.34000000 C -0.56500000 5.54620000 7.03950000 H -1.19610000 6.16070000 6.74210000 C 0.69380000 5.56640000 6.54150000 H 0.93510000 6.21860000 5.92360000 C 1.61650000 4.63460000 6.93810000 H 2.47040000 4.64300000 6.56920000 C 1.28420000 3.66960000 7.89500000 C 2.37490000 2.68890000 8.21780000 C 3.37740000 1.56150000 10.21920000 C 2.75320000 2.57030000 12.45350000 C 1.40700000 4.31160000 12.88240000 C 1.52990000 4.17010000 14.21740000 H 1.10810000 4.72950000 14.82850000 C 2.35550000 3.09610000 14.59790000 C 3.31650000 1.85590000 16.34110000 H 3.00200000 1.03910000 15.94680000 H 3.27150000 1.78620000 17.29800000 H 4.22510000 2.01140000 16.07360000 1 12 1.0 2 25 1.0 3 23 1.0 4 5 1.0 22 1.0 23 1.0 5 6 7 1.0 23 1.0 24 1.0 7 8 24 1.0 25 1.0 9 24 1.0 28 1.0 10 22 2.0 11 28 1.0 29 1.0 12 13 1.0 21 1.0 13 14 1.0 15 1.0 14 15 16 1.0 17 1.0 16 17 18 1.0 19 1.0 18 19 20 1.0 21 1.0 20 21 22 1.0 22 23 24 25 26 1.0 26 27 1.0 28 1.0 27 28 29 30 1.0 31 1.0 32 1.0 30 31 32 out文件如下： Entering Link 1 = C:\G03W\l1.exe PID= 5688. 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 14-Jan-2017 ****************************************** %chk=C:\G09W\20151202 9150\20151202 xb9150.chk fname=C:\G09W\20151202 9150\20151202 xb9150.chk fd = -1 open-new-file |
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kyuu
木蟲 (小有名氣)
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【答案】應(yīng)助回帖
★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★
感謝參與，應(yīng)助指數(shù) +1
水上漂0: 金幣+30, ★★★很有幫助, 謝謝！不過這就納悶了，為什么我這就算不了？其它的化合物都可以。 2017-01-16 22:26:29
感謝參與，應(yīng)助指數(shù) +1
水上漂0: 金幣+30, ★★★很有幫助, 謝謝！不過這就納悶了，為什么我這就算不了？其它的化合物都可以。 2017-01-16 22:26:29
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沒毛病，替你算了一遍， gaussian有的時(shí)候SCF不能收斂，可能會(huì)出錯(cuò)， 結(jié)構(gòu)在鏈接里 G09算的 https://pan.baidu.com/s/1boLlGJX |
2樓2017-01-16 00:31:44
kyuu
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水上漂03樓2017-01-18 12:50:19
水上漂0
銀蟲 (小有名氣)
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4樓2017-02-05 09:04:12
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