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高斯问题出现2070问题已有1人参与
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求助 新手刚接触高斯 想要计算一个盐物质的HOMO LOMO ，为了减小工作量，将物质质子化，. 计算几天一直出现2070错误。改了还多次。请大神指教。 Entering Link 1 = D:\G16W\l1.exe PID= 9260. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: EM64W-G16RevA.03 17-Dec-2016 23-Feb-2023 ****************************************** %mem=1000MB %chk=D:\G16W\qinyun\tu1.chk ------------------------- # opt freq b3lyp/6-31g(d) ------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=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; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -- 12 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -4.47494 1.12245 0. C -3.07978 1.12245 0. C -2.38224 2.3302 0. C -3.07989 3.53871 -0.0012 C -4.47472 3.53863 -0.00168 C -5.17232 2.33042 -0.00068 H -5.0247 0.17013 0.00045 H -1.28256 2.33028 0.00063 H -2.52969 4.49085 -0.00126 H -6.27192 2.33061 -0.00086 C -2.31022 -0.21149 0.00184 H -1.36793 -0.08031 -0.48782 C -2.07509 -0.66646 1.45419 C -3.01 -1.48516 2.08833 C -0.92705 -0.26155 2.13484 C -2.79692 -1.89827 3.40343 C -0.71411 -0.6744 3.45068 H -0.1898 0.38324 1.63486 C -1.64907 -1.49252 4.08477 H -3.53376 -2.54339 3.90344 H 0.19112 -0.35497 3.98717 C -3.13202 -1.27924 -0.74392 C -2.60208 -1.90381 -1.87332 C -4.40502 -1.623 -0.28947 C -3.34569 -2.87166 -2.54849 H -1.59823 -1.63297 -2.23119 C -5.14917 -2.59089 -0.9652 H -4.82253 -1.1312 0.6011 C -4.61949 -3.21493 -2.0946 H -2.92823 -3.36389 -3.43876 H -6.15289 -2.86172 -0.60673 N -5.40308 -4.23459 -2.80675 C -4.66727 -5.50718 -2.80572 H -3.82999 -5.4356 -3.4681 H -4.32156 -5.71848 -1.8154 C -5.62825 -3.7999 -4.19284 H -6.03333 -2.80954 -4.19471 H -4.69943 -3.80634 -4.72401 C -5.59904 -6.63928 -3.27664 H -5.57714 -6.69817 -4.34479 H -5.26926 -7.56862 -2.86135 H -6.59813 -6.43763 -2.95096 C -6.61796 -4.76061 -4.87776 H -7.18926 -4.22432 -5.6064 H -6.07593 -5.54799 -5.35851 H -7.27635 -5.17701 -4.14426 N -5.21004 4.8115 -0.00295 C -4.88381 5.56707 1.21508 H -3.87699 5.92418 1.15435 H -4.9852 4.92935 2.06827 C -4.82686 5.59756 -1.18455 H -4.8997 4.98542 -2.05912 H -3.81985 5.94158 -1.07285 C -5.84519 6.76247 1.35056 H -5.93807 7.03032 2.38232 H -5.45954 7.59457 0.79938 H -6.80592 6.49311 0.96411 C -5.76994 6.80695 -1.32446 H -5.34306 7.65173 -0.82543 H -5.90515 7.03578 -2.36092 H -6.71687 6.57364 -0.88423 S -1.37791 -2.0194 5.76324 O -0.46149 -3.07193 5.79361 O -1.18209 -0.9107 6.58847 S -4.47472 -2.00234 1.21911 O -4.45874 -3.38565 1.0327 O -5.60197 -1.39445 1.7744 O -2.93097 -2.60501 5.94756 H -3.03892 -2.95301 6.83573 O -4.04301 -1.22744 -0.19582 H -4.79213 -0.72814 -0.52917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3952 estimate D2E/DX2 ! ! R2 R(1,6) 1.3948 estimate D2E/DX2 ! ! R3 R(1,7) 1.0996 estimate D2E/DX2 ! ! R4 R(2,3) 1.3947 estimate D2E/DX2 ! ! R5 R(2,11) 1.54 estimate D2E/DX2 ! ! R6 R(3,4) 1.3954 estimate D2E/DX2 ! ! R7 R(3,8) 1.0997 estimate D2E/DX2 ! ! R8 R(4,5) 1.3948 estimate D2E/DX2 ! ! R9 R(4,9) 1.0997 estimate D2E/DX2 ! ! R10 R(5,6) 1.3951 estimate D2E/DX2 ! ! R11 R(5,47) 1.47 estimate D2E/DX2 ! ! R12 R(6,10) 1.0996 estimate D2E/DX2 ! ! R13 R(11,12) 1.07 estimate D2E/DX2 ! ! R14 R(11,13) 1.54 estimate D2E/DX2 ! ! R15 R(11,22) 1.54 estimate D2E/DX2 ! ! R16 R(13,14) 1.3952 estimate D2E/DX2 ! ! R17 R(13,15) 1.3947 estimate D2E/DX2 ! ! R18 R(14,16) 1.3948 estimate D2E/DX2 ! ! R19 R(14,65) 1.78 estimate D2E/DX2 ! ! R20 R(15,17) 1.3954 estimate D2E/DX2 ! ! R21 R(15,18) 1.0997 estimate D2E/DX2 ! ! R22 R(16,19) 1.3951 estimate D2E/DX2 ! ! R23 R(16,20) 1.0996 estimate D2E/DX2 ! ! R24 R(17,19) 1.3948 estimate D2E/DX2 ! ! R25 R(17,21) 1.0997 estimate D2E/DX2 ! ! R26 R(19,62) 1.78 estimate D2E/DX2 ! ! R27 R(22,23) 1.3952 estimate D2E/DX2 ! ! R28 R(22,24) 1.3947 estimate D2E/DX2 ! ! R29 R(22,70) 1.0644 estimate D2E/DX2 ! ! R30 R(23,25) 1.3948 estimate D2E/DX2 ! ! R31 R(23,26) 1.0996 estimate D2E/DX2 ! ! R32 R(24,27) 1.3954 estimate D2E/DX2 ! ! R33 R(24,28) 1.0997 estimate D2E/DX2 ! ! R34 R(24,65) 1.5571 estimate D2E/DX2 ! ! R35 R(24,70) 0.5443 estimate D2E/DX2 ! ! R36 R(24,71) 1.004 estimate D2E/DX2 ! ! R37 R(25,29) 1.3951 estimate D2E/DX2 ! ! R38 R(25,30) 1.0996 estimate D2E/DX2 ! ! R39 R(27,29) 1.3948 estimate D2E/DX2 ! ! R40 R(27,31) 1.0997 estimate D2E/DX2 ! ! R41 R(28,65) 1.1233 estimate D2E/DX2 ! ! R42 R(28,70) 1.1189 estimate D2E/DX2 ! ! R43 R(29,32) 1.47 estimate D2E/DX2 ! ! R44 R(32,33) 1.47 estimate D2E/DX2 ! ! R45 R(32,36) 1.47 estimate D2E/DX2 ! ! R46 R(33,34) 1.07 estimate D2E/DX2 ! ! R47 R(33,35) 1.07 estimate D2E/DX2 ! ! R48 R(33,39) 1.54 estimate D2E/DX2 ! ! R49 R(36,37) 1.07 estimate D2E/DX2 ! ! R50 R(36,38) 1.07 estimate D2E/DX2 ! ! R51 R(36,43) 1.54 estimate D2E/DX2 ! ! R52 R(39,40) 1.07 estimate D2E/DX2 ! ! R53 R(39,41) 1.07 estimate D2E/DX2 ! ! R54 R(39,42) 1.07 estimate D2E/DX2 ! ! R55 R(43,44) 1.07 estimate D2E/DX2 ! ! R56 R(43,45) 1.07 estimate D2E/DX2 ! ! R57 R(43,46) 1.07 estimate D2E/DX2 ! ! R58 R(47,48) 1.47 estimate D2E/DX2 ! ! R59 R(47,51) 1.47 estimate D2E/DX2 ! ! R60 R(48,49) 1.07 estimate D2E/DX2 ! ! R61 R(48,50) 1.07 estimate D2E/DX2 ! ! R62 R(48,54) 1.54 estimate D2E/DX2 ! ! R63 R(51,52) 1.07 estimate D2E/DX2 ! ! R64 R(51,53) 1.07 estimate D2E/DX2 ! ! R65 R(51,58) 1.54 estimate D2E/DX2 ! ! R66 R(54,55) 1.07 estimate D2E/DX2 ! ! R67 R(54,56) 1.07 estimate D2E/DX2 ! ! R68 R(54,57) 1.07 estimate D2E/DX2 ! ! R69 R(58,59) 1.07 estimate D2E/DX2 ! ! R70 R(58,60) 1.07 estimate D2E/DX2 ! ! R71 R(58,61) 1.07 estimate D2E/DX2 ! ! R72 R(62,63) 1.3959 estimate D2E/DX2 ! ! R73 R(62,64) 1.3959 estimate D2E/DX2 ! ! R74 R(62,68) 1.67 estimate D2E/DX2 ! ! R75 R(65,66) 1.3959 estimate D2E/DX2 ! ! R76 R(65,67) 1.3959 estimate D2E/DX2 ! ! R77 R(65,70) 1.67 estimate D2E/DX2 ! ! R78 R(68,69) 0.96 estimate D2E/DX2 ! ! R79 R(70,71) 0.96 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.9985 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.9972 estimate D2E/DX2 ! ! A3 A(6,1,7) 120.0043 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0086 estimate D2E/DX2 ! ! A5 A(1,2,11) 119.9808 estimate D2E/DX2 ! ! A6 A(3,2,11) 120.0105 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.9942 estimate D2E/DX2 ! ! A8 A(2,3,8) 120.0128 estimate D2E/DX2 ! ! A9 A(4,3,8) 119.993 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.994 estimate D2E/DX2 ! ! A11 A(3,4,9) 119.9811 estimate D2E/DX2 ! ! A12 A(5,4,9) 120.0249 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.0047 estimate D2E/DX2 ! ! A14 A(4,5,47) 120.0113 estimate D2E/DX2 ! ! A15 A(6,5,47) 119.984 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.0 estimate D2E/DX2 ! ! A17 A(1,6,10) 120.008 estimate D2E/DX2 ! ! A18 A(5,6,10) 119.992 estimate D2E/DX2 ! ! A19 A(2,11,12) 109.4712 estimate D2E/DX2 ! ! A20 A(2,11,13) 109.4712 estimate D2E/DX2 ! ! A21 A(2,11,22) 109.4712 estimate D2E/DX2 ! ! A22 A(12,11,13) 109.4712 estimate D2E/DX2 ! ! A23 A(12,11,22) 109.4712 estimate D2E/DX2 ! ! A24 A(13,11,22) 109.4713 estimate D2E/DX2 ! ! A25 A(11,13,14) 119.9808 estimate D2E/DX2 ! ! A26 A(11,13,15) 120.0105 estimate D2E/DX2 ! ! A27 A(14,13,15) 120.0086 estimate D2E/DX2 ! ! A28 A(13,14,16) 119.9985 estimate D2E/DX2 ! ! A29 A(13,14,65) 119.9972 estimate D2E/DX2 ! ! A30 A(16,14,65) 120.0043 estimate D2E/DX2 ! ! A31 A(13,15,17) 119.9942 estimate D2E/DX2 ! ! A32 A(13,15,18) 120.0128 estimate D2E/DX2 ! ! A33 A(17,15,18) 119.993 estimate D2E/DX2 ! ! A34 A(14,16,19) 120.0 estimate D2E/DX2 ! ! A35 A(14,16,20) 120.008 estimate D2E/DX2 ! ! A36 A(19,16,20) 119.992 estimate D2E/DX2 ! ! A37 A(15,17,19) 119.994 estimate D2E/DX2 ! ! A38 A(15,17,21) 119.9811 estimate D2E/DX2 ! ! A39 A(19,17,21) 120.0249 estimate D2E/DX2 ! ! A40 A(16,19,17) 120.0047 estimate D2E/DX2 ! ! A41 A(16,19,62) 119.984 estimate D2E/DX2 ! ! A42 A(17,19,62) 120.0113 estimate D2E/DX2 ! ! A43 A(11,22,23) 119.9808 estimate D2E/DX2 ! ! A44 A(11,22,24) 120.0106 estimate D2E/DX2 ! ! A45 A(11,22,70) 99.9977 estimate D2E/DX2 ! ! A46 A(23,22,24) 120.0086 estimate D2E/DX2 ! ! A47 A(23,22,70) 139.7927 estimate D2E/DX2 ! ! A48 A(22,23,25) 119.9985 estimate D2E/DX2 ! ! A49 A(22,23,26) 119.9972 estimate D2E/DX2 ! ! A50 A(25,23,26) 120.0043 estimate D2E/DX2 ! ! A51 A(22,24,27) 119.9942 estimate D2E/DX2 ! ! A52 A(22,24,28) 120.0128 estimate D2E/DX2 ! ! A53 A(22,24,65) 114.6193 estimate D2E/DX2 ! ! A54 A(22,24,71) 93.1218 estimate D2E/DX2 ! ! A55 A(27,24,28) 119.993 estimate D2E/DX2 ! ! A56 A(27,24,65) 106.0401 estimate D2E/DX2 ! ! A57 A(27,24,70) 160.3951 estimate D2E/DX2 ! ! A58 A(27,24,71) 107.2756 estimate D2E/DX2 ! ! A59 A(28,24,71) 69.4127 estimate D2E/DX2 ! ! A60 A(65,24,71) 115.542 estimate D2E/DX2 ! ! A61 A(23,25,29) 120.0 estimate D2E/DX2 ! ! A62 A(23,25,30) 120.008 estimate D2E/DX2 ! ! A63 A(29,25,30) 119.992 estimate D2E/DX2 ! ! A64 A(24,27,29) 119.994 estimate D2E/DX2 ! ! A65 A(24,27,31) 119.9811 estimate D2E/DX2 ! ! A66 A(29,27,31) 120.0249 estimate D2E/DX2 ! ! A67 A(25,29,27) 120.0047 estimate D2E/DX2 ! ! A68 A(25,29,32) 119.984 estimate D2E/DX2 ! ! A69 A(27,29,32) 120.0113 estimate D2E/DX2 ! ! A70 A(29,32,33) 109.4712 estimate D2E/DX2 ! ! A71 A(29,32,36) 109.4712 estimate D2E/DX2 ! ! A72 A(33,32,36) 109.4713 estimate D2E/DX2 ! ! A73 A(32,33,34) 109.4712 estimate D2E/DX2 ! ! A74 A(32,33,35) 109.4712 estimate D2E/DX2 ! ! A75 A(32,33,39) 109.4712 estimate D2E/DX2 ! ! A76 A(34,33,35) 109.4712 estimate D2E/DX2 ! ! A77 A(34,33,39) 109.4713 estimate D2E/DX2 ! ! A78 A(35,33,39) 109.4712 estimate D2E/DX2 ! ! A79 A(32,36,37) 109.4712 estimate D2E/DX2 ! ! A80 A(32,36,38) 109.4712 estimate D2E/DX2 ! ! A81 A(32,36,43) 109.4712 estimate D2E/DX2 ! ! A82 A(37,36,38) 109.4712 estimate D2E/DX2 ! ! A83 A(37,36,43) 109.4713 estimate D2E/DX2 ! ! A84 A(38,36,43) 109.4712 estimate D2E/DX2 ! ! A85 A(33,39,40) 109.4712 estimate D2E/DX2 ! ! A86 A(33,39,41) 109.4712 estimate D2E/DX2 ! ! A87 A(33,39,42) 109.4712 estimate D2E/DX2 ! ! A88 A(40,39,41) 109.4713 estimate D2E/DX2 ! ! A89 A(40,39,42) 109.4712 estimate D2E/DX2 ! ! A90 A(41,39,42) 109.4712 estimate D2E/DX2 ! ! A91 A(36,43,44) 109.4712 estimate D2E/DX2 ! ! A92 A(36,43,45) 109.4712 estimate D2E/DX2 ! ! A93 A(36,43,46) 109.4712 estimate D2E/DX2 ! ! A94 A(44,43,45) 109.4713 estimate D2E/DX2 ! ! A95 A(44,43,46) 109.4712 estimate D2E/DX2 ! ! A96 A(45,43,46) 109.4712 estimate D2E/DX2 ! ! A97 A(5,47,48) 109.4712 estimate D2E/DX2 ! ! A98 A(5,47,51) 109.4712 estimate D2E/DX2 ! ! A99 A(48,47,51) 109.4713 estimate D2E/DX2 ! ! A100 A(47,48,49) 109.4712 estimate D2E/DX2 ! ! A101 A(47,48,50) 109.4712 estimate D2E/DX2 ! ! A102 A(47,48,54) 109.4712 estimate D2E/DX2 ! ! A103 A(49,48,50) 109.4712 estimate D2E/DX2 ! ! A104 A(49,48,54) 109.4713 estimate D2E/DX2 ! ! A105 A(50,48,54) 109.4712 estimate D2E/DX2 ! ! A106 A(47,51,52) 109.4712 estimate D2E/DX2 ! ! A107 A(47,51,53) 109.4712 estimate D2E/DX2 ! ! A108 A(47,51,58) 109.4712 estimate D2E/DX2 ! ! A109 A(52,51,53) 109.4712 estimate D2E/DX2 ! ! A110 A(52,51,58) 109.4713 estimate D2E/DX2 ! ! A111 A(53,51,58) 109.4712 estimate D2E/DX2 ! ! A112 A(48,54,55) 109.4712 estimate D2E/DX2 ! ! A113 A(48,54,56) 109.4712 estimate D2E/DX2 ! ! A114 A(48,54,57) 109.4712 estimate D2E/DX2 ! ! A115 A(55,54,56) 109.4713 estimate D2E/DX2 ! ! A116 A(55,54,57) 109.4712 estimate D2E/DX2 ! ! A117 A(56,54,57) 109.4712 estimate D2E/DX2 ! ! A118 A(51,58,59) 109.4712 estimate D2E/DX2 ! ! A119 A(51,58,60) 109.4712 estimate D2E/DX2 ! ! A120 A(51,58,61) 109.4712 estimate D2E/DX2 ! ! A121 A(59,58,60) 109.4713 estimate D2E/DX2 ! ! A122 A(59,58,61) 109.4712 estimate D2E/DX2 ! ! A123 A(60,58,61) 109.4712 estimate D2E/DX2 ! ! A124 A(19,62,63) 110.1037 estimate D2E/DX2 ! ! A125 A(19,62,64) 110.1041 estimate D2E/DX2 ! ! A126 A(19,62,68) 93.7959 estimate D2E/DX2 ! ! A127 A(63,62,64) 119.5981 estimate D2E/DX2 ! ! A128 A(63,62,68) 110.1037 estimate D2E/DX2 ! ! A129 A(64,62,68) 110.1041 estimate D2E/DX2 ! ! A130 A(14,65,24) 111.4376 estimate D2E/DX2 ! ! A131 A(14,65,28) 107.3455 estimate D2E/DX2 ! ! A132 A(14,65,66) 110.1037 estimate D2E/DX2 ! ! A133 A(14,65,67) 110.1041 estimate D2E/DX2 ! ! A134 A(14,65,70) 93.7959 estimate D2E/DX2 ! ! A135 A(24,65,66) 96.4034 estimate D2E/DX2 ! ! A136 A(24,65,67) 108.3882 estimate D2E/DX2 ! ! A137 A(28,65,66) 134.3142 estimate D2E/DX2 ! ! A138 A(28,65,67) 68.3516 estimate D2E/DX2 ! ! A139 A(66,65,67) 119.5981 estimate D2E/DX2 ! ! A140 A(66,65,70) 110.1037 estimate D2E/DX2 ! ! A141 A(67,65,70) 110.1041 estimate D2E/DX2 ! ! A142 A(62,68,69) 109.5 estimate D2E/DX2 ! ! A143 A(22,70,65) 129.4154 estimate D2E/DX2 ! ! A144 A(22,70,71) 120.9556 estimate D2E/DX2 ! ! A145 A(28,70,71) 70.0582 estimate D2E/DX2 ! ! A146 A(65,70,71) 109.5 estimate D2E/DX2 ! ! A147 L(22,70,28,71,-1) 191.0138 estimate D2E/DX2 ! ! A148 L(22,70,28,71,-2) 190.8501 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0323 estimate D2E/DX2 ! ! D2 D(6,1,2,11) 179.9532 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -179.9729 estimate D2E/DX2 ! ! D4 D(7,1,2,11) -0.052 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0149 estimate D2E/DX2 ! ! D6 D(2,1,6,10) 179.9892 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -179.9798 estimate D2E/DX2 ! ! D8 D(7,1,6,10) -0.0056 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.0568 estimate D2E/DX2 ! ! D10 D(1,2,3,8) 179.9619 estimate D2E/DX2 ! ! D11 D(11,2,3,4) -179.9777 estimate D2E/DX2 ! ! D12 D(11,2,3,8) 0.041 estimate D2E/DX2 ! ! D13 D(1,2,11,12) 150.974 estimate D2E/DX2 ! ! D14 D(1,2,11,13) -89.026 estimate D2E/DX2 ! ! D15 D(1,2,11,22) 30.974 estimate D2E/DX2 ! ! D16 D(3,2,11,12) -29.1051 estimate D2E/DX2 ! ! D17 D(3,2,11,13) 90.8949 estimate D2E/DX2 ! ! D18 D(3,2,11,22) -149.1051 estimate D2E/DX2 ! ! D19 D(2,3,4,5) 0.0341 estimate D2E/DX2 ! ! D20 D(2,3,4,9) -179.9964 estimate D2E/DX2 ! ! D21 D(8,3,4,5) -179.9846 estimate D2E/DX2 ! ! D22 D(8,3,4,9) -0.0151 estimate D2E/DX2 ! ! D23 D(3,4,5,6) 0.0131 estimate D2E/DX2 ! ! D24 D(3,4,5,47) -179.9995 estimate D2E/DX2 ! ! D25 D(9,4,5,6) -179.9563 estimate D2E/DX2 ! ! D26 D(9,4,5,47) 0.0311 estimate D2E/DX2 ! ! D27 D(4,5,6,1) -0.0376 estimate D2E/DX2 ! ! D28 D(4,5,6,10) 179.9881 estimate D2E/DX2 ! ! D29 D(47,5,6,1) 179.975 estimate D2E/DX2 ! ! D30 D(47,5,6,10) 0.0007 estimate D2E/DX2 ! ! D31 D(4,5,47,48) -61.5473 estimate D2E/DX2 ! ! D32 D(4,5,47,51) 58.4527 estimate D2E/DX2 ! ! D33 D(6,5,47,48) 118.4401 estimate D2E/DX2 ! ! D34 D(6,5,47,51) -121.5599 estimate D2E/DX2 ! ! D35 D(2,11,13,14) 90.5198 estimate D2E/DX2 ! ! D36 D(2,11,13,15) -89.5593 estimate D2E/DX2 ! ! D37 D(12,11,13,14) -149.4802 estimate D2E/DX2 ! ! D38 D(12,11,13,15) 30.4407 estimate D2E/DX2 ! ! D39 D(22,11,13,14) -29.4802 estimate D2E/DX2 ! ! D40 D(22,11,13,15) 150.4407 estimate D2E/DX2 ! ! D41 D(2,11,22,23) 120.1388 estimate D2E/DX2 ! ! D42 D(2,11,22,24) -59.9403 estimate D2E/DX2 ! ! D43 D(2,11,22,70) -55.411 estimate D2E/DX2 ! ! D44 D(12,11,22,23) 0.1388 estimate D2E/DX2 ! ! D45 D(12,11,22,24) -179.9403 estimate D2E/DX2 ! ! D46 D(12,11,22,70) -175.411 estimate D2E/DX2 ! ! D47 D(13,11,22,23) -119.8612 estimate D2E/DX2 ! ! D48 D(13,11,22,24) 60.0597 estimate D2E/DX2 ! ! D49 D(13,11,22,70) 64.589 estimate D2E/DX2 ! ! D50 D(11,13,14,16) 179.9532 estimate D2E/DX2 ! ! D51 D(11,13,14,65) -0.052 estimate D2E/DX2 ! ! D52 D(15,13,14,16) 0.0323 estimate D2E/DX2 ! ! D53 D(15,13,14,65) -179.9729 estimate D2E/DX2 ! ! D54 D(11,13,15,17) -179.9777 estimate D2E/DX2 ! ! D55 D(11,13,15,18) 0.041 estimate D2E/DX2 ! ! D56 D(14,13,15,17) -0.0568 estimate D2E/DX2 ! ! D57 D(14,13,15,18) 179.9619 estimate D2E/DX2 ! ! D58 D(13,14,16,19) 0.0149 estimate D2E/DX2 ! ! D59 D(13,14,16,20) 179.9892 estimate D2E/DX2 ! ! D60 D(65,14,16,19) -179.9798 estimate D2E/DX2 ! ! D61 D(65,14,16,20) -0.0056 estimate D2E/DX2 ! ! D62 D(13,14,65,24) 9.0712 estimate D2E/DX2 ! ! D63 D(13,14,65,28) -38.5262 estimate D2E/DX2 ! ! D64 D(13,14,65,66) 114.8134 estimate D2E/DX2 ! ! D65 D(13,14,65,67) -111.2343 estimate D2E/DX2 ! ! D66 D(13,14,65,70) 1.7898 estimate D2E/DX2 ! ! D67 D(16,14,65,24) -170.9341 estimate D2E/DX2 ! ! D68 D(16,14,65,28) 141.4686 estimate D2E/DX2 ! ! D69 D(16,14,65,66) -65.1918 estimate D2E/DX2 ! ! D70 D(16,14,65,67) 68.7604 estimate D2E/DX2 ! ! D71 D(16,14,65,70) -178.2155 estimate D2E/DX2 ! ! D72 D(13,15,17,19) 0.0341 estimate D2E/DX2 ! ! D73 D(13,15,17,21) -179.9964 estimate D2E/DX2 ! ! D74 D(18,15,17,19) -179.9846 estimate D2E/DX2 ! ! D75 D(18,15,17,21) -0.0151 estimate D2E/DX2 ! ! D76 D(14,16,19,17) -0.0376 estimate D2E/DX2 ! ! D77 D(14,16,19,62) 179.975 estimate D2E/DX2 ! ! D78 D(20,16,19,17) 179.9881 estimate D2E/DX2 ! ! D79 D(20,16,19,62) 0.0007 estimate D2E/DX2 ! ! D80 D(15,17,19,16) 0.0131 estimate D2E/DX2 ! ! D81 D(15,17,19,62) -179.9995 estimate D2E/DX2 ! ! D82 D(21,17,19,16) -179.9563 estimate D2E/DX2 ! ! D83 D(21,17,19,62) 0.0311 estimate D2E/DX2 ! ! D84 D(16,19,62,63) 101.3226 estimate D2E/DX2 ! ! D85 D(16,19,62,64) -124.7252 estimate D2E/DX2 ! ! D86 D(16,19,62,68) -11.701 estimate D2E/DX2 ! ! D87 D(17,19,62,63) -78.6648 estimate D2E/DX2 ! ! D88 D(17,19,62,64) 55.2875 estimate D2E/DX2 ! ! D89 D(17,19,62,68) 168.3116 estimate D2E/DX2 ! ! D90 D(11,22,23,25) 179.9532 estimate D2E/DX2 ! ! D91 D(11,22,23,26) -0.052 estimate D2E/DX2 ! ! D92 D(24,22,23,25) 0.0323 estimate D2E/DX2 ! ! D93 D(24,22,23,26) -179.9729 estimate D2E/DX2 ! ! D94 D(70,22,23,25) -6.8447 estimate D2E/DX2 ! ! D95 D(70,22,23,26) 173.1501 estimate D2E/DX2 ! ! D96 D(11,22,24,27) -179.9777 estimate D2E/DX2 ! ! D97 D(11,22,24,28) 0.041 estimate D2E/DX2 ! ! D98 D(11,22,24,65) -51.9936 estimate D2E/DX2 ! ! D99 D(11,22,24,71) 68.0054 estimate D2E/DX2 ! ! D100 D(23,22,24,27) -0.0568 estimate D2E/DX2 ! ! D101 D(23,22,24,28) 179.9619 estimate D2E/DX2 ! ! D102 D(23,22,24,65) 127.9273 estimate D2E/DX2 ! ! D103 D(23,22,24,71) -112.0738 estimate D2E/DX2 ! ! D104 D(11,22,70,65) -85.4121 estimate D2E/DX2 ! ! D105 D(11,22,70,71) 99.1747 estimate D2E/DX2 ! ! D106 D(23,22,70,65) 100.5638 estimate D2E/DX2 ! ! D107 D(23,22,70,71) -74.8494 estimate D2E/DX2 ! ! D108 D(22,23,25,29) 0.0149 estimate D2E/DX2 ! ! D109 D(22,23,25,30) 179.9892 estimate D2E/DX2 ! ! D110 D(26,23,25,29) -179.9798 estimate D2E/DX2 ! ! D111 D(26,23,25,30) -0.0056 estimate D2E/DX2 ! ! D112 D(22,24,27,29) 0.0341 estimate D2E/DX2 ! ! D113 D(22,24,27,31) -179.9964 estimate D2E/DX2 ! ! D114 D(28,24,27,29) -179.9846 estimate D2E/DX2 ! ! D115 D(28,24,27,31) -0.0151 estimate D2E/DX2 ! ! D116 D(65,24,27,29) -131.7588 estimate D2E/DX2 ! ! D117 D(65,24,27,31) 48.2106 estimate D2E/DX2 ! ! D118 D(70,24,27,29) 26.9362 estimate D2E/DX2 ! ! D119 D(70,24,27,31) -153.0943 estimate D2E/DX2 ! ! D120 D(71,24,27,29) 104.2374 estimate D2E/DX2 ! ! D121 D(71,24,27,31) -75.7931 estimate D2E/DX2 ! ! D122 D(22,24,65,14) 15.4001 estimate D2E/DX2 ! ! D123 D(22,24,65,66) -99.1603 estimate D2E/DX2 ! ! D124 D(22,24,65,67) 136.7103 estimate D2E/DX2 ! ! D125 D(27,24,65,14) 150.1426 estimate D2E/DX2 ! ! D126 D(27,24,65,66) 35.5822 estimate D2E/DX2 ! ! D127 D(27,24,65,67) -88.5472 estimate D2E/DX2 ! ! D128 D(71,24,65,14) -91.1812 estimate D2E/DX2 ! ! D129 D(71,24,65,66) 154.2583 estimate D2E/DX2 ! ! D130 D(71,24,65,67) 30.129 estimate D2E/DX2 ! ! D131 D(23,25,29,27) -0.0376 estimate D2E/DX2 ! ! D132 D(23,25,29,32) 179.975 estimate D2E/DX2 ! ! D133 D(30,25,29,27) 179.9881 estimate D2E/DX2 ! ! D134 D(30,25,29,32) 0.0007 estimate D2E/DX2 ! ! D135 D(24,27,29,25) 0.0131 estimate D2E/DX2 ! ! D136 D(24,27,29,32) -179.9995 estimate D2E/DX2 ! ! D137 D(31,27,29,25) -179.9563 estimate D2E/DX2 ! ! D138 D(31,27,29,32) 0.0311 estimate D2E/DX2 ! ! D139 D(24,28,65,70) 27.464 estimate D2E/DX2 ! ! D140 D(25,29,32,33) 59.833 estimate D2E/DX2 ! ! D141 D(25,29,32,36) -60.1671 estimate D2E/DX2 ! ! D142 D(27,29,32,33) -120.1544 estimate D2E/DX2 ! ! D143 D(27,29,32,36) 119.8456 estimate D2E/DX2 ! ! D144 D(29,32,33,34) -71.9961 estimate D2E/DX2 ! ! D145 D(29,32,33,35) 48.0039 estimate D2E/DX2 ! ! D146 D(29,32,33,39) 168.0039 estimate D2E/DX2 ! ! D147 D(36,32,33,34) 48.0039 estimate D2E/DX2 ! ! D148 D(36,32,33,35) 168.0039 estimate D2E/DX2 ! ! D149 D(36,32,33,39) -71.9961 estimate D2E/DX2 ! ! D150 D(29,32,36,37) -51.7351 estimate D2E/DX2 ! ! D151 D(29,32,36,38) 68.2649 estimate D2E/DX2 ! ! D152 D(29,32,36,43) -171.7351 estimate D2E/DX2 ! ! D153 D(33,32,36,37) -171.7351 estimate D2E/DX2 ! ! D154 D(33,32,36,38) -51.7351 estimate D2E/DX2 ! ! D155 D(33,32,36,43) 68.2649 estimate D2E/DX2 ! ! D156 D(32,33,39,40) 86.5224 estimate D2E/DX2 ! ! D157 D(32,33,39,41) -153.4776 estimate D2E/DX2 ! ! D158 D(32,33,39,42) -33.4776 estimate D2E/DX2 ! ! D159 D(34,33,39,40) -33.4776 estimate D2E/DX2 ! ! D160 D(34,33,39,41) 86.5224 estimate D2E/DX2 ! ! D161 D(34,33,39,42) -153.4776 estimate D2E/DX2 ! ! D162 D(35,33,39,40) -153.4776 estimate D2E/DX2 ! ! D163 D(35,33,39,41) -33.4776 estimate D2E/DX2 ! ! D164 D(35,33,39,42) 86.5224 estimate D2E/DX2 ! ! D165 D(32,36,43,44) 148.8823 estimate D2E/DX2 ! ! D166 D(32,36,43,45) -91.1177 estimate D2E/DX2 ! ! D167 D(32,36,43,46) 28.8823 estimate D2E/DX2 ! ! D168 D(37,36,43,44) 28.8823 estimate D2E/DX2 ! ! D169 D(37,36,43,45) 148.8823 estimate D2E/DX2 ! ! D170 D(37,36,43,46) -91.1177 estimate D2E/DX2 ! ! D171 D(38,36,43,44) -91.1177 estimate D2E/DX2 ! ! D172 D(38,36,43,45) 28.8823 estimate D2E/DX2 ! ! D173 D(38,36,43,46) 148.8823 estimate D2E/DX2 ! ! D174 D(5,47,48,49) 70.7709 estimate D2E/DX2 ! ! D175 D(5,47,48,50) -49.2291 estimate D2E/DX2 ! ! D176 D(5,47,48,54) -169.2291 estimate D2E/DX2 ! ! D177 D(51,47,48,49) -49.2291 estimate D2E/DX2 ! ! D178 D(51,47,48,50) -169.2291 estimate D2E/DX2 ! ! D179 D(51,47,48,54) 70.7709 estimate D2E/DX2 ! ! D180 D(5,47,51,52) 49.9697 estimate D2E/DX2 ! ! D181 D(5,47,51,53) -70.0303 estimate D2E/DX2 ! ! D182 D(5,47,51,58) 169.9697 estimate D2E/DX2 ! ! D183 D(48,47,51,52) 169.9697 estimate D2E/DX2 ! ! D184 D(48,47,51,53) 49.9697 estimate D2E/DX2 ! ! D185 D(48,47,51,58) -70.0303 estimate D2E/DX2 ! ! D186 D(47,48,54,55) 153.757 estimate D2E/DX2 ! ! D187 D(47,48,54,56) -86.243 estimate D2E/DX2 ! ! D188 D(47,48,54,57) 33.757 estimate D2E/DX2 ! ! D189 D(49,48,54,55) -86.243 estimate D2E/DX2 ! ! D190 D(49,48,54,56) 33.757 estimate D2E/DX2 ! ! D191 D(49,48,54,57) 153.757 estimate D2E/DX2 ! ! D192 D(50,48,54,55) 33.757 estimate D2E/DX2 ! ! D193 D(50,48,54,56) 153.757 estimate D2E/DX2 ! ! D194 D(50,48,54,57) -86.243 estimate D2E/DX2 ! ! D195 D(47,51,58,59) 92.5907 estimate D2E/DX2 ! ! D196 D(47,51,58,60) -147.4093 estimate D2E/DX2 ! ! D197 D(47,51,58,61) -27.4093 estimate D2E/DX2 ! ! D198 D(52,51,58,59) -147.4093 estimate D2E/DX2 ! ! D199 D(52,51,58,60) -27.4093 estimate D2E/DX2 ! ! D200 D(52,51,58,61) 92.5907 estimate D2E/DX2 ! ! D201 D(53,51,58,59) -27.4093 estimate D2E/DX2 ! ! D202 D(53,51,58,60) 92.5907 estimate D2E/DX2 ! ! D203 D(53,51,58,61) -147.4093 estimate D2E/DX2 ! ! D204 D(19,62,68,69) -179.1695 estimate D2E/DX2 ! ! D205 D(63,62,68,69) 67.8069 estimate D2E/DX2 ! ! D206 D(64,62,68,69) -66.1453 estimate D2E/DX2 ! ! D207 D(14,65,70,22) 51.4211 estimate D2E/DX2 ! ! D208 D(14,65,70,71) -132.751 estimate D2E/DX2 ! ! D209 D(66,65,70,22) -61.6025 estimate D2E/DX2 ! ! D210 D(66,65,70,71) 114.2254 estimate D2E/DX2 ! ! D211 D(67,65,70,22) 164.4452 estimate D2E/DX2 ! ! D212 D(67,65,70,71) -19.7268 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 426 maximum allowed number of steps= 426. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H34N2O6S2 Framework group C1[X(C27H34N2O6S2)] Deg. of freedom 207 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.395964 -1.359884 -0.205620 2 6 0 1.461512 -0.749817 1.047373 3 6 0 2.644491 -0.796079 1.784695 4 6 0 3.762281 -1.453664 1.269579 5 6 0 3.696531 -2.063969 0.017085 6 6 0 2.513416 -2.016755 -0.720763 7 1 0 0.463328 -1.322913 -0.786968 8 1 0 2.696423 -0.314702 2.772052 9 1 0 4.694890 -1.490059 1.851138 10 1 0 2.461874 -2.497789 -1.708224 11 6 0 0.227842 -0.023766 1.615271 12 1 0 0.249477 -0.066576 2.684196 13 6 0 0.243261 1.447326 1.160025 14 6 0 -0.389258 1.816288 -0.027518 15 6 0 0.887933 2.410798 1.935488 16 6 0 -0.376357 3.148762 -0.439703 17 6 0 0.901294 3.743766 1.522891 18 1 0 1.385974 2.120158 2.871853 19 6 0 0.269313 4.112487 0.335381 20 1 0 -0.874678 3.439706 -1.375735 21 1 0 1.409709 4.503243 2.134451 22 6 0 -1.052386 -0.707194 1.099964 23 6 0 -1.962648 -1.254925 2.004334 24 6 0 -1.302618 -0.777124 -0.270334 25 6 0 -3.122788 -1.873152 1.538050 26 1 0 -1.765392 -1.199292 3.084675 27 6 0 -2.462996 -1.396062 -0.736869 28 1 0 -0.585493 -0.344865 -0.983201 29 6 0 -3.372763 -1.944058 0.167322 30 1 0 -3.840236 -2.305059 2.250688 31 1 0 -2.660052 -1.451130 -1.817347 32 7 0 -4.595269 -2.596169 -0.323726 33 6 0 -5.772344 -1.903405 0.219849 34 1 0 -5.864443 -2.121785 1.263270 35 1 0 -5.658900 -0.848016 0.084995 36 6 0 -4.609566 -4.000619 0.110112 37 1 0 -3.685984 -4.467382 -0.161973 38 1 0 -4.732134 -4.044616 1.172158 39 6 0 -7.036189 -2.382319 -0.518349 40 1 0 -7.413134 -3.264608 -0.044663 41 1 0 -7.780615 -1.614407 -0.486095 42 1 0 -6.792943 -2.600693 -1.537194 43 6 0 -5.777402 -4.736835 -0.572342 44 1 0 -5.513086 -5.762699 -0.722807 45 1 0 -6.646681 -4.679921 0.048958 46 1 0 -5.983856 -4.279411 -1.517350 47 7 0 4.873823 -2.756808 -0.525921 48 6 0 5.975772 -1.797374 -0.687460 49 1 0 6.344868 -1.512668 0.275666 50 1 0 5.620787 -0.930163 -1.204017 51 6 0 5.284356 -3.823421 0.398579 52 1 0 4.434402 -4.421487 0.653126 53 1 0 5.692958 -3.388082 1.286511 54 6 0 7.109885 -2.450151 -1.499415 55 1 0 7.671529 -1.690644 -2.002013 56 1 0 7.754351 -2.992588 -0.839623 57 1 0 6.691761 -3.120773 -2.220760 58 6 0 6.349656 -4.706619 -0.277216 59 1 0 7.324621 -4.340989 -0.030927 60 1 0 6.248889 -5.714326 0.068143 61 1 0 6.215633 -4.678192 -1.338408 62 16 0 0.286083 5.812679 -0.191370 63 8 0 -0.664091 6.545386 0.521983 64 8 0 1.599847 6.278107 -0.268667 65 16 0 -1.212547 0.586527 -1.016600 66 8 0 -2.585378 0.837214 -1.049050 67 8 0 -0.519247 0.389348 -2.212020 68 8 0 -0.289048 5.460750 -1.719202 69 1 0 -0.357883 6.270589 -2.230106 70 8 0 -0.880678 -0.654189 0.050820 71 1 0 -0.540826 -1.410658 -0.432767 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0824013 0.0742028 0.0431543 Standard basis: 6-31G(d) (6D, 7F) There are 631 symmetry adapted cartesian basis functions of A symmetry. There are 631 symmetry adapted basis functions of A symmetry. 631 basis functions, 1220 primitive gaussians, 631 cartesian basis functions 145 alpha electrons 145 beta electrons nuclear repulsion energy 4881.6579880845 Hartrees. NAtoms= 71 NActive= 71 NUniq= 71 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. |
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paramecium86
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- 专业: 理论和计算化学
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2楼2023-02-23 23:18:52
3楼2023-02-24 07:47:10