| 查看: 2090 | 回复: 9 | ||
liu261591984新虫 (初入文坛)
|
[求助]
求助高斯中出现错误 希望帮忙解决
|
|
Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4969442349. Defaulting to unpruned grid for atomic number 48. Defaulting to unpruned grid for atomic number 48. Defaulting to unpruned grid for atomic number 48. Defaulting to unpruned grid for atomic number 48. Defaulting to unpruned grid for atomic number 48. Defaulting to unpruned grid for atomic number 48. Defaulting to unpruned grid for atomic number 48. Defaulting to unpruned grid for atomic number 48. 求助诸位大神 帮我看看这个输出命令什么意思 最后还有一句l103的错误 可是我把内坐标都标准化了还是出现了上面的问题 想请教一下 究竟是什么地方出现问题了 下面的是我的输入文件 请大家帮帮忙吧 真的很着急计算 %chk=5.chk %nprocshared=8 %mem=100GB # opt b3lyp/lanl2dz geom=connectivity 656675 0 1 Cd 4.96800000 14.70540000 22.62650000 N 4.48810000 13.36260000 20.87280000 N 5.44790000 13.36260000 24.38020000 C 3.52430000 13.63650000 19.89800000 C 5.24420000 12.40720000 20.37780000 O 6.04010000 16.37080000 21.38250000 O 3.89590000 16.37080000 23.87050000 O 2.53370000 14.84010000 23.28830000 O 7.40230000 14.84010000 21.96460000 C 6.41170000 13.63650000 25.35500000 C 4.69170000 12.40720000 24.87520000 C 3.74390000 12.81850000 18.79610000 C 2.45520000 14.53050000 19.92790000 N 4.83480000 12.03170000 19.12670000 H 6.35550000 12.63440000 20.26430000 C 7.18170000 15.88530000 21.41910000 C 2.75420000 15.88530000 23.83390000 C 6.19210000 12.81850000 26.45680000 C 7.48080000 14.53050000 25.32500000 N 5.10110000 12.03170000 26.12620000 H 3.57710000 12.29690000 24.66320000 C 2.95300000 12.87530000 17.66640000 C 1.65530000 14.58820000 18.79270000 H 2.28530000 15.06180000 20.67120000 H 5.66210000 12.18960000 18.40370000 C 8.32730000 16.48160000 20.62420000 C 1.60860000 16.48160000 24.62870000 C 6.98300000 12.87530000 27.58650000 C 8.28060000 14.58820000 26.46020000 H 7.65070000 15.06180000 24.58170000 H 4.27380000 12.18960000 26.84920000 C 1.91170000 13.77480000 17.67830000 H 3.11690000 12.33120000 16.93020000 H 0.93700000 15.17810000 18.77150000 C 8.43060000 17.63300000 20.23580000 H 9.02780000 15.90730000 20.41160000 C 1.50530000 17.63300000 25.01710000 H 0.90810000 15.90730000 24.84130000 C 8.02430000 13.77480000 27.57470000 H 6.81900000 12.33120000 28.32270000 H 8.99900000 15.17810000 26.48150000 H 1.36420000 13.84530000 16.93060000 C 9.55040000 18.23570000 19.50430000 H 7.71530000 18.19630000 20.42530000 C 0.38550000 18.23570000 25.74870000 H 2.22070000 18.19630000 24.82770000 H 8.57170000 13.84530000 28.32230000 C 10.36520000 17.56250000 18.68540000 C 9.77800000 19.57490000 19.66530000 C -0.42920000 17.56250000 26.56750000 C 0.15800000 19.57490000 25.58760000 C 11.35980000 18.16890000 18.03130000 H 10.23600000 16.64830000 18.56760000 C 10.80630000 20.21700000 19.03170000 H 9.21660000 20.06410000 20.22190000 C -1.42380000 18.16890000 27.22160000 H -0.30010000 16.64830000 26.68540000 C -0.87040000 20.21700000 26.22120000 H 0.71940000 20.06410000 25.03100000 C 11.62010000 19.53190000 18.24360000 H 11.88340000 17.68520000 17.43220000 H 10.93350000 21.13030000 19.15380000 C -1.68410000 19.53190000 27.00940000 H -1.94740000 17.68520000 27.82070000 H -0.99760000 21.13030000 26.09910000 H 12.34840000 19.94500000 17.83770000 H -2.41240000 19.94500000 27.41530000 O 9.93590000 13.40200000 21.44290000 H 9.11130000 13.89570000 21.69650000 H 10.76060000 13.89570000 21.18930000 1 2 1.0 6 1.0 9 1.0 3 1.0 7 1.0 8 1.0 2 5 1.0 4 1.0 3 11 1.0 10 1.0 4 12 1.0 13 1.0 5 14 1.0 15 1.0 6 16 1.0 7 17 1.0 8 17 1.0 9 16 1.0 10 18 1.0 19 1.0 11 20 1.0 21 1.0 12 22 1.0 14 1.0 13 23 1.0 24 1.0 14 25 1.0 15 16 26 1.0 17 27 1.0 18 28 1.0 20 1.0 19 29 1.0 30 1.0 20 31 1.0 21 22 32 1.0 33 1.0 23 32 1.0 34 1.0 24 25 26 35 1.0 36 1.0 27 37 1.0 38 1.0 28 39 1.0 40 1.0 29 39 1.0 41 1.0 30 31 32 42 1.0 33 34 35 43 1.0 44 1.0 36 37 45 1.0 46 1.0 38 39 47 1.0 40 41 42 43 48 1.0 49 1.0 44 45 50 1.0 51 1.0 46 47 48 52 1.0 53 1.0 49 54 1.0 55 1.0 50 56 1.0 57 1.0 51 58 1.0 59 1.0 52 60 1.0 61 1.0 53 54 60 1.0 62 1.0 55 56 63 1.0 64 1.0 57 58 63 1.0 65 1.0 59 60 66 1.0 61 62 63 67 1.0 64 65 66 67 68 69 1.0 70 1.0 69 70 |
回复此楼» 猜你喜欢
招贤纳博（已结束）
已经有29人回复
-
表征测试机构后台私聊我
已经有0人回复
-
物理化学论文润色/翻译怎么收费?
已经有229人回复
-
Coordination Chemistry Reviews
已经有1人回复
-
请问现在还有电池材料方向的博导招人吗
已经有4人回复
» 本主题相关价值贴推荐，对您同样有帮助:
origin处理DSC曲线
已经有3人回复- 求助：gaussian的计算完成后 utilities—External PDB Viewer时出问题
已经有0人回复
- 高斯输出文件
已经有7人回复
- 高斯输出文件
已经有8人回复
- 求助：用高斯计算，总是出现2070错误代码，请大侠们帮帮忙
已经有5人回复
- fluent求助
已经有4人回复
- 【求助】高斯分层计算中有6个收敛项？为什么还出现link 9999错误？
已经有6人回复
- 在网上求助计算化学问题时的注意事项-Sobereva
已经有6人回复
- 【求助】高斯计算出现Fatal Problem: The smallest alpha delta epsilon is -0.785373
已经有7人回复
- 小木虫是个好地方
已经有21人回复
- 【求助】MS的Amorphous cell使用出问题
已经有16人回复
- 【求助】高斯安装的问题
已经有0人回复
- 【求助】origin 中高斯拟合中的问题
已经有1人回复
- 【求助】向各位高手请教一个奇怪的问题
已经有25人回复
- 【求助】关于高斯计算出错及G98链接
已经有0人回复
- 【求助】预测激发态寿命
已经有20人回复
- 【求助】ubuntu中安装高斯
已经有18人回复
- 【求助】高斯计算N BO时,出现错误L607
已经有10人回复
2楼2012-07-22 13:00:28
zhangmt
至尊木虫 (著名写手)
我叫MT
- QC强帖: 5
- 应助: 99 (初中生)
- 金币: 6961.8
- 散金: 10406
- 红花: 49
- 帖子: 1761
- 在线: 763.2小时
- 虫号: 880392
- 注册: 2009-10-22
- 性别: GG
- 专业: 理论和计算化学
3楼2012-07-22 19:56:19
lishijunzong
铁杆木虫 (正式写手)
- 应助: 214 (大学生)
- 金币: 5034
- 红花: 10
- 帖子: 574
- 在线: 195.1小时
- 虫号: 1121020
- 注册: 2010-10-13
- 性别: GG
- 专业: 理论和计算化学
4楼2012-07-22 20:05:52
5楼2012-07-22 22:00:39
6楼2012-07-22 22:06:45
飞行鸟
至尊木虫 (文坛精英)
- 应助: 2135 (讲师)
- 金币: 22804.4
- 散金: 5054
- 红花: 377
- 沙发: 6
- 帖子: 16032
- 在线: 1486.8小时
- 虫号: 638457
- 注册: 2008-10-27
- 专业: 宇宙学
7楼2012-07-23 22:26:10
左手疗伤
金虫 (正式写手)
- 应助: 33 (小学生)
- 金币: 5066.2
- 红花: 5
- 帖子: 359
- 在线: 261小时
- 虫号: 1482337
- 注册: 2011-11-08
- 性别: GG
- 专业: 金属有机化学
8楼2012-07-24 09:12:56
liu261591984
新虫 (初入文坛)
- 应助: 0 (幼儿园)
- 金币: 1.9
- 散金: 1
- 帖子: 22
- 在线: 20.5小时
- 虫号: 1225996
- 注册: 2011-03-08
- 性别: GG
- 专业: 理论和计算化学
9楼2012-07-24 10:36:54
liu261591984
新虫 (初入文坛)
- 应助: 0 (幼儿园)
- 金币: 1.9
- 散金: 1
- 帖子: 22
- 在线: 20.5小时
- 虫号: 1225996
- 注册: 2011-03-08
- 性别: GG
- 专业: 理论和计算化学
|
Entering Gaussian System, Link 0=g09 Input=5wushui.gjf Output=5wushui.log Initial command: /home/qchem/soft/g09/l1.exe /tmp/2861.node1/Gau-15161.inp -scrdir=/tmp/2861.node1/ Entering Link 1 = /home/qchem/soft/g09/l1.exe PID= 15162. 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: EM64L-G09RevB.01 12-Aug-2010 24-Jul-2012 ****************************************** %chk=5wushui.chk %nprocshared=8 Will use up to 8 processors via shared memory. %mem=24GB ------------------------------------- # opt b3lyp/lanl2dz 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=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 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=6,6=3,11=2,16=1,25=1,30=1,71=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=20,19=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; ------- 5wushui ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 7.182 15.885 21.419 C 8.327 16.482 20.624 H 9.028 15.907 20.412 C 8.431 17.633 20.236 H 7.715 18.196 20.425 C 9.55 18.236 19.504 C 10.365 17.562 18.685 H 10.236 16.648 18.568 C 11.36 18.169 18.031 H 11.883 17.685 17.432 C 11.62 19.532 18.244 H 12.348 19.945 17.838 C 10.806 20.217 19.032 H 10.934 21.13 19.154 C 9.778 19.575 19.665 H 9.217 20.064 20.222 C 5.244 12.407 20.378 C 3.744 12.819 18.796 C 3.524 13.636 19.898 C 2.455 14.531 19.928 H 2.285 15.062 20.671 C 1.655 14.588 18.793 H 0.937 15.178 18.771 C 1.912 13.775 17.678 H 1.364 13.845 16.931 C 2.953 12.875 17.666 H 3.117 12.331 16.93 N 4.488 13.363 20.873 N 4.835 12.032 19.127 O 7.402 14.84 21.965 O 6.04 16.371 21.382 C 2.754 15.885 23.834 C 1.609 16.482 24.629 H 0.908 15.907 24.841 C 1.505 17.633 25.017 H 2.221 18.196 24.828 C 0.386 18.236 25.749 C -0.429 17.562 26.568 H -0.3 16.648 26.685 C -1.424 18.169 27.222 H -1.947 17.685 27.821 C -1.684 19.532 27.009 H -2.412 19.945 27.415 C -0.87 20.217 26.221 H -0.998 21.13 26.099 C 0.158 19.575 25.588 H 0.719 20.064 25.031 C 4.692 12.407 24.875 C 6.192 12.819 26.457 C 6.412 13.636 25.355 C 7.481 14.531 25.325 H 7.651 15.062 24.582 C 8.281 14.588 26.46 H 8.999 15.178 26.481 C 8.024 13.775 27.575 H 8.572 13.845 28.322 C 6.983 12.875 27.587 H 6.819 12.331 28.323 N 5.448 13.363 24.38 N 5.101 12.032 26.126 O 2.534 14.84 23.288 O 3.896 16.371 23.87 Cd 4.968 14.705 22.626 H 5.662 12.19 18.404 H 6.356 12.634 20.264 H 4.274 12.19 26.849 H 3.577 12.297 24.663 WANTED AN INTEGER AS INPUT. FOUND A FLOATING POINT NUMBER AS INPUT. 1 30 1.0 2 1.0 31 1.0 ? Error termination via Lnk1e in /home/qchem/soft/g09/l101.exe at Tue Jul 24 04:54:13 2012. 诸位神奇的大神们 再帮我看看这个问题是出现在什么地方了呗 如果有人能帮我把所有的错误分析发给我最好了 谢谢哦 |
10楼2012-07-24 10:38:34