Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/128781/Gau-185273.inp" -scrdir="/scratch/webmo-1704971/128781/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 185274. Copyright (c) 1988-2019, 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 C.01, 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, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 8-Apr-2024 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 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=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; -------------------------------------- C14H11O3N exo product (B3LYP/6-31G(d)) -------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 N 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 O 4 B4 3 A3 2 D2 0 C 4 B5 5 A4 3 D3 0 H 6 B6 4 A5 5 D4 0 C 6 B7 4 A6 5 D5 0 H 8 B8 6 A7 4 D6 0 O 8 B9 6 A8 4 D7 0 C 1 B10 2 A9 3 D8 0 H 11 B11 1 A10 2 D9 0 C 11 B12 1 A11 2 D10 0 H 13 B13 11 A12 1 D11 0 C 8 B14 6 A13 4 D12 0 H 15 B15 8 A14 6 D13 0 C 3 B16 4 A15 5 D14 0 C 17 B17 3 A16 4 D15 0 C 18 B18 17 A17 3 D16 0 C 19 B19 18 A18 17 D17 0 C 20 B20 19 A19 18 D18 0 C 17 B21 3 A20 4 D19 0 H 22 B22 17 A21 3 D20 0 H 21 B23 22 A22 17 D21 0 H 20 B24 19 A23 18 D22 0 H 19 B25 18 A24 17 D23 0 H 18 B26 17 A25 3 D24 0 O 2 B27 3 A26 4 D25 0 H 1 B28 2 A27 3 D26 0 Variables: B1 1.51878 B2 1.40338 B3 1.40319 B4 1.20527 B5 1.51914 B6 1.0886 B7 1.57008 B8 1.0855 B9 1.4373 B10 1.57059 B11 1.08544 B12 1.52108 B13 1.08035 B14 1.5209 B15 1.08035 B16 1.43152 B17 1.39168 B18 1.38936 B19 1.39105 B20 1.39091 B21 1.39162 B22 1.08139 B23 1.08318 B24 1.08332 B25 1.08317 B26 1.0812 B27 1.2052 B28 1.08865 A1 108.50248 A2 112.64499 A3 125.24954 A4 126.22519 A5 109.5078 A6 111.79719 A7 115.44112 A8 100.46033 A9 111.94428 A10 115.48258 A11 106.30441 A12 125.45742 A13 106.48154 A14 125.46179 A15 123.70978 A16 119.7505 A17 119.49496 A18 120.31185 A19 119.82811 A20 119.6914 A21 119.93706 A22 119.53658 A23 120.08745 A24 119.50893 A25 119.91566 A26 125.24093 A27 109.53753 D1 0.00162 D2 179.43172 D3 179.71615 D4 55.22632 D5 -70.41608 D6 44.69376 D7 -75.19806 D8 -108.58215 D9 -44.13389 D10 -178.23256 D11 101.6859 D12 178.83997 D13 -101.7279 D14 1.48718 D15 51.08615 D16 -179.86345 D17 -0.38734 D18 0.14771 D19 -129.03934 D20 -0.50122 D21 179.72302 D22 -179.80825 D23 179.77937 D24 -0.34829 D25 -179.76014 D26 125.81833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5188 estimate D2E/DX2 ! ! R2 R(1,6) 1.5409 estimate D2E/DX2 ! ! R3 R(1,11) 1.5706 estimate D2E/DX2 ! ! R4 R(1,29) 1.0886 estimate D2E/DX2 ! ! R5 R(2,3) 1.4034 estimate D2E/DX2 ! ! R6 R(2,28) 1.2052 estimate D2E/DX2 ! ! R7 R(3,4) 1.4032 estimate D2E/DX2 ! ! R8 R(3,17) 1.4315 estimate D2E/DX2 ! ! R9 R(4,5) 1.2053 estimate D2E/DX2 ! ! R10 R(4,6) 1.5191 estimate D2E/DX2 ! ! R11 R(6,7) 1.0886 estimate D2E/DX2 ! ! R12 R(6,8) 1.5701 estimate D2E/DX2 ! ! R13 R(8,9) 1.0855 estimate D2E/DX2 ! ! R14 R(8,10) 1.4373 estimate D2E/DX2 ! ! R15 R(8,15) 1.5209 estimate D2E/DX2 ! ! R16 R(10,11) 1.4373 estimate D2E/DX2 ! ! R17 R(11,12) 1.0854 estimate D2E/DX2 ! ! R18 R(11,13) 1.5211 estimate D2E/DX2 ! ! R19 R(13,14) 1.0803 estimate D2E/DX2 ! ! R20 R(13,15) 1.3304 estimate D2E/DX2 ! ! R21 R(15,16) 1.0803 estimate D2E/DX2 ! ! R22 R(17,18) 1.3917 estimate D2E/DX2 ! ! R23 R(17,22) 1.3916 estimate D2E/DX2 ! ! R24 R(18,19) 1.3894 estimate D2E/DX2 ! ! R25 R(18,27) 1.0812 estimate D2E/DX2 ! ! R26 R(19,20) 1.391 estimate D2E/DX2 ! ! R27 R(19,26) 1.0832 estimate D2E/DX2 ! ! R28 R(20,21) 1.3909 estimate D2E/DX2 ! ! R29 R(20,25) 1.0833 estimate D2E/DX2 ! ! R30 R(21,22) 1.3895 estimate D2E/DX2 ! ! R31 R(21,24) 1.0832 estimate D2E/DX2 ! ! R32 R(22,23) 1.0814 estimate D2E/DX2 ! ! A1 A(2,1,6) 105.1889 estimate D2E/DX2 ! ! A2 A(2,1,11) 111.9443 estimate D2E/DX2 ! ! A3 A(2,1,29) 109.5375 estimate D2E/DX2 ! ! A4 A(6,1,11) 101.0687 estimate D2E/DX2 ! ! A5 A(6,1,29) 116.1413 estimate D2E/DX2 ! ! A6 A(11,1,29) 112.574 estimate D2E/DX2 ! ! A7 A(1,2,3) 108.5025 estimate D2E/DX2 ! ! A8 A(1,2,28) 126.2561 estimate D2E/DX2 ! ! A9 A(3,2,28) 125.2409 estimate D2E/DX2 ! ! A10 A(2,3,4) 112.645 estimate D2E/DX2 ! ! A11 A(2,3,17) 123.6112 estimate D2E/DX2 ! ! A12 A(4,3,17) 123.7098 estimate D2E/DX2 ! ! A13 A(3,4,5) 125.2495 estimate D2E/DX2 ! ! A14 A(3,4,6) 108.5248 estimate D2E/DX2 ! ! A15 A(5,4,6) 126.2252 estimate D2E/DX2 ! ! A16 A(1,6,4) 105.1362 estimate D2E/DX2 ! ! A17 A(1,6,7) 116.1965 estimate D2E/DX2 ! ! A18 A(1,6,8) 101.0948 estimate D2E/DX2 ! ! A19 A(4,6,7) 109.5078 estimate D2E/DX2 ! ! A20 A(4,6,8) 111.7972 estimate D2E/DX2 ! ! A21 A(7,6,8) 112.7062 estimate D2E/DX2 ! ! A22 A(6,8,9) 115.4411 estimate D2E/DX2 ! ! A23 A(6,8,10) 100.4603 estimate D2E/DX2 ! ! A24 A(6,8,15) 106.4815 estimate D2E/DX2 ! ! A25 A(9,8,10) 111.3808 estimate D2E/DX2 ! ! A26 A(9,8,15) 118.7659 estimate D2E/DX2 ! ! A27 A(10,8,15) 101.994 estimate D2E/DX2 ! ! A28 A(8,10,11) 96.5009 estimate D2E/DX2 ! ! A29 A(1,11,10) 100.5851 estimate D2E/DX2 ! ! A30 A(1,11,12) 115.4826 estimate D2E/DX2 ! ! A31 A(1,11,13) 106.3044 estimate D2E/DX2 ! ! A32 A(10,11,12) 111.3615 estimate D2E/DX2 ! ! A33 A(10,11,13) 101.969 estimate D2E/DX2 ! ! A34 A(12,11,13) 118.8258 estimate D2E/DX2 ! ! A35 A(11,13,14) 125.4574 estimate D2E/DX2 ! ! A36 A(11,13,15) 105.5232 estimate D2E/DX2 ! ! A37 A(14,13,15) 128.7843 estimate D2E/DX2 ! ! A38 A(8,15,13) 105.5268 estimate D2E/DX2 ! ! A39 A(8,15,16) 125.4618 estimate D2E/DX2 ! ! A40 A(13,15,16) 128.7832 estimate D2E/DX2 ! ! A41 A(3,17,18) 119.7505 estimate D2E/DX2 ! ! A42 A(3,17,22) 119.6914 estimate D2E/DX2 ! ! A43 A(18,17,22) 120.558 estimate D2E/DX2 ! ! A44 A(17,18,19) 119.495 estimate D2E/DX2 ! ! A45 A(17,18,27) 119.9157 estimate D2E/DX2 ! ! A46 A(19,18,27) 120.5876 estimate D2E/DX2 ! ! A47 A(18,19,20) 120.3118 estimate D2E/DX2 ! ! A48 A(18,19,26) 119.5089 estimate D2E/DX2 ! ! A49 A(20,19,26) 120.179 estimate D2E/DX2 ! ! A50 A(19,20,21) 119.8281 estimate D2E/DX2 ! ! A51 A(19,20,25) 120.0874 estimate D2E/DX2 ! ! A52 A(21,20,25) 120.0844 estimate D2E/DX2 ! ! A53 A(20,21,22) 120.2714 estimate D2E/DX2 ! ! A54 A(20,21,24) 120.1919 estimate D2E/DX2 ! ! A55 A(22,21,24) 119.5366 estimate D2E/DX2 ! ! A56 A(17,22,21) 119.5341 estimate D2E/DX2 ! ! A57 A(17,22,23) 119.9371 estimate D2E/DX2 ! ! A58 A(21,22,23) 120.5248 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.314 estimate D2E/DX2 ! ! D2 D(6,1,2,28) -179.9273 estimate D2E/DX2 ! ! D3 D(11,1,2,3) -108.5821 estimate D2E/DX2 ! ! D4 D(11,1,2,28) 71.1765 estimate D2E/DX2 ! ! D5 D(29,1,2,3) 125.8183 estimate D2E/DX2 ! ! D6 D(29,1,2,28) -54.423 estimate D2E/DX2 ! ! D7 D(2,1,6,4) -0.4841 estimate D2E/DX2 ! ! D8 D(2,1,6,7) 120.7555 estimate D2E/DX2 ! ! D9 D(2,1,6,8) -116.9099 estimate D2E/DX2 ! ! D10 D(11,1,6,4) 116.1108 estimate D2E/DX2 ! ! D11 D(11,1,6,7) -122.6495 estimate D2E/DX2 ! ! D12 D(11,1,6,8) -0.3149 estimate D2E/DX2 ! ! D13 D(29,1,6,4) -121.7666 estimate D2E/DX2 ! ! D14 D(29,1,6,7) -0.5269 estimate D2E/DX2 ! ! D15 D(29,1,6,8) 121.8077 estimate D2E/DX2 ! ! D16 D(2,1,11,10) 75.8368 estimate D2E/DX2 ! ! D17 D(2,1,11,12) -44.1339 estimate D2E/DX2 ! ! D18 D(2,1,11,13) -178.2326 estimate D2E/DX2 ! ! D19 D(6,1,11,10) -35.6716 estimate D2E/DX2 ! ! D20 D(6,1,11,12) -155.6423 estimate D2E/DX2 ! ! D21 D(6,1,11,13) 70.259 estimate D2E/DX2 ! ! D22 D(29,1,11,10) -160.2486 estimate D2E/DX2 ! ! D23 D(29,1,11,12) 79.7807 estimate D2E/DX2 ! ! D24 D(29,1,11,13) -54.3179 estimate D2E/DX2 ! ! D25 D(1,2,3,4) 0.0016 estimate D2E/DX2 ! ! D26 D(1,2,3,17) 177.9485 estimate D2E/DX2 ! ! D27 D(28,2,3,4) -179.7601 estimate D2E/DX2 ! ! D28 D(28,2,3,17) -1.8132 estimate D2E/DX2 ! ! D29 D(2,3,4,5) 179.4317 estimate D2E/DX2 ! ! D30 D(2,3,4,6) -0.3268 estimate D2E/DX2 ! ! D31 D(17,3,4,5) 1.4872 estimate D2E/DX2 ! ! D32 D(17,3,4,6) -178.2713 estimate D2E/DX2 ! ! D33 D(2,3,17,18) -126.6359 estimate D2E/DX2 ! ! D34 D(2,3,17,22) 53.2386 estimate D2E/DX2 ! ! D35 D(4,3,17,18) 51.0861 estimate D2E/DX2 ! ! D36 D(4,3,17,22) -129.0393 estimate D2E/DX2 ! ! D37 D(3,4,6,1) 0.5025 estimate D2E/DX2 ! ! D38 D(3,4,6,7) -125.0182 estimate D2E/DX2 ! ! D39 D(3,4,6,8) 109.3394 estimate D2E/DX2 ! ! D40 D(5,4,6,1) -179.253 estimate D2E/DX2 ! ! D41 D(5,4,6,7) 55.2263 estimate D2E/DX2 ! ! D42 D(5,4,6,8) -70.4161 estimate D2E/DX2 ! ! D43 D(1,6,8,9) 156.1013 estimate D2E/DX2 ! ! D44 D(1,6,8,10) 36.2095 estimate D2E/DX2 ! ! D45 D(1,6,8,15) -69.7525 estimate D2E/DX2 ! ! D46 D(4,6,8,9) 44.6938 estimate D2E/DX2 ! ! D47 D(4,6,8,10) -75.1981 estimate D2E/DX2 ! ! D48 D(4,6,8,15) 178.84 estimate D2E/DX2 ! ! D49 D(7,6,8,9) -79.1688 estimate D2E/DX2 ! ! D50 D(7,6,8,10) 160.9393 estimate D2E/DX2 ! ! D51 D(7,6,8,15) 54.9774 estimate D2E/DX2 ! ! D52 D(6,8,10,11) -59.9793 estimate D2E/DX2 ! ! D53 D(9,8,10,11) 177.2409 estimate D2E/DX2 ! ! D54 D(15,8,10,11) 49.5423 estimate D2E/DX2 ! ! D55 D(6,8,15,13) 73.1784 estimate D2E/DX2 ! ! D56 D(6,8,15,16) -101.7279 estimate D2E/DX2 ! ! D57 D(9,8,15,13) -154.4852 estimate D2E/DX2 ! ! D58 D(9,8,15,16) 30.6085 estimate D2E/DX2 ! ! D59 D(10,8,15,13) -31.679 estimate D2E/DX2 ! ! D60 D(10,8,15,16) 153.4147 estimate D2E/DX2 ! ! D61 D(8,10,11,1) 59.7921 estimate D2E/DX2 ! ! D62 D(8,10,11,12) -177.3155 estimate D2E/DX2 ! ! D63 D(8,10,11,13) -49.5716 estimate D2E/DX2 ! ! D64 D(1,11,13,14) 101.6859 estimate D2E/DX2 ! ! D65 D(1,11,13,15) -73.1447 estimate D2E/DX2 ! ! D66 D(10,11,13,14) -153.3832 estimate D2E/DX2 ! ! D67 D(10,11,13,15) 31.7861 estimate D2E/DX2 ! ! D68 D(12,11,13,14) -30.5854 estimate D2E/DX2 ! ! D69 D(12,11,13,15) 154.584 estimate D2E/DX2 ! ! D70 D(11,13,15,8) -0.0632 estimate D2E/DX2 ! ! D71 D(11,13,15,16) 174.6139 estimate D2E/DX2 ! ! D72 D(14,13,15,8) -174.6608 estimate D2E/DX2 ! ! D73 D(14,13,15,16) 0.0163 estimate D2E/DX2 ! ! D74 D(3,17,18,19) -179.8635 estimate D2E/DX2 ! ! D75 D(3,17,18,27) -0.3483 estimate D2E/DX2 ! ! D76 D(22,17,18,19) 0.2631 estimate D2E/DX2 ! ! D77 D(22,17,18,27) 179.7783 estimate D2E/DX2 ! ! D78 D(3,17,22,21) -179.7727 estimate D2E/DX2 ! ! D79 D(3,17,22,23) -0.5012 estimate D2E/DX2 ! ! D80 D(18,17,22,21) 0.1008 estimate D2E/DX2 ! ! D81 D(18,17,22,23) 179.3723 estimate D2E/DX2 ! ! D82 D(17,18,19,20) -0.3873 estimate D2E/DX2 ! ! D83 D(17,18,19,26) 179.7794 estimate D2E/DX2 ! ! D84 D(27,18,19,20) -179.8992 estimate D2E/DX2 ! ! D85 D(27,18,19,26) 0.2675 estimate D2E/DX2 ! ! D86 D(18,19,20,21) 0.1477 estimate D2E/DX2 ! ! D87 D(18,19,20,25) -179.8083 estimate D2E/DX2 ! ! D88 D(26,19,20,21) 179.9799 estimate D2E/DX2 ! ! D89 D(26,19,20,25) 0.0239 estimate D2E/DX2 ! ! D90 D(19,20,21,22) 0.2206 estimate D2E/DX2 ! ! D91 D(19,20,21,24) -179.8462 estimate D2E/DX2 ! ! D92 D(25,20,21,22) -179.8234 estimate D2E/DX2 ! ! D93 D(25,20,21,24) 0.1097 estimate D2E/DX2 ! ! D94 D(20,21,22,17) -0.3434 estimate D2E/DX2 ! ! D95 D(20,21,22,23) -179.6105 estimate D2E/DX2 ! ! D96 D(24,21,22,17) 179.723 estimate D2E/DX2 ! ! D97 D(24,21,22,23) 0.4559 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= 174 maximum allowed number of steps= 174. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.518780 3 7 0 1.330841 0.000000 1.964137 4 6 0 2.254138 0.000037 0.907511 5 8 0 3.452992 0.009806 1.031329 6 6 0 1.487071 -0.008151 -0.403724 7 1 0 1.815370 -0.849370 -1.011687 8 6 0 1.603481 1.365138 -1.155846 9 1 0 2.600131 1.793675 -1.192572 10 8 0 0.715015 2.171949 -0.364954 11 6 0 -0.464228 1.380848 -0.586935 12 1 0 -1.332737 1.823107 -0.109160 13 6 0 -0.459355 1.225053 -2.100011 14 1 0 -1.332012 1.064412 -2.716306 15 6 0 0.823385 1.214323 -2.452709 16 1 0 1.255665 1.042998 -3.427866 17 6 0 1.704212 0.042677 3.345447 18 6 0 2.591335 1.017906 3.791210 19 6 0 2.952294 1.052667 5.132414 20 6 0 2.425474 0.125387 6.025509 21 6 0 1.535537 -0.842939 5.572740 22 6 0 1.174574 -0.890313 4.231799 23 1 0 0.478200 -1.637468 3.876517 24 1 0 1.119817 -1.566324 6.263519 25 1 0 2.707026 0.157761 7.071098 26 1 0 3.645530 1.809389 5.478915 27 1 0 2.999337 1.735443 3.092879 28 8 0 -0.971840 0.004093 2.231529 29 1 0 -0.600413 -0.831932 -0.364070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518780 0.000000 3 N 2.372545 1.403382 0.000000 4 C 2.429961 2.335548 1.403188 0.000000 5 O 3.603732 3.487242 2.318135 1.205271 0.000000 6 C 1.540921 2.430528 2.373024 1.519143 2.434039 7 H 2.245108 3.228043 3.132368 2.144138 2.755704 8 C 2.402235 3.404171 3.416464 2.558182 3.168809 9 H 3.376415 4.162857 3.846190 2.783379 2.975784 10 O 2.315556 2.962611 3.243650 2.950469 3.757789 11 C 1.570586 2.560524 3.411302 3.395515 4.454564 12 H 2.260934 2.783899 3.836264 4.150045 5.243278 13 C 2.474229 3.848039 4.606827 4.231890 5.156411 14 H 3.207108 4.565433 5.489108 5.208206 6.168729 15 C 2.858028 4.233825 4.608755 3.848717 4.528158 16 H 3.796684 5.209016 5.492467 4.569487 5.077416 17 C 3.754754 2.498574 1.431518 2.499554 2.900768 18 C 4.703661 3.593757 2.441961 3.076602 3.061970 19 C 6.013803 4.783566 3.711495 4.409678 4.261122 20 C 6.496569 5.119497 4.208169 5.122399 5.100097 21 C 5.841563 4.416222 3.711397 4.794931 5.002822 22 C 4.481117 3.087516 2.441182 3.606809 4.030436 23 H 4.235253 2.910138 2.658100 3.827581 4.433734 24 H 6.552788 5.120538 4.580675 5.694470 5.941692 25 H 7.573196 6.179087 5.291486 6.182216 6.087460 26 H 6.825122 5.678596 4.580976 5.109547 4.801728 27 H 4.644748 3.805992 2.658890 2.888389 2.726465 28 O 2.433970 1.205197 2.318158 3.487115 4.584719 29 H 1.088648 2.144233 3.137261 3.233814 4.368725 6 7 8 9 10 6 C 0.000000 7 H 1.088600 0.000000 8 C 1.570083 2.229288 0.000000 9 H 2.260035 2.763016 1.085497 0.000000 10 O 2.313095 3.279849 1.437298 2.093252 0.000000 11 C 2.402176 3.217274 2.144604 3.150796 1.437265 12 H 3.375142 4.226969 3.150661 4.079473 2.092943 13 C 2.861250 3.265280 2.272964 3.241486 2.299169 14 H 3.800743 4.058854 3.338052 4.279642 3.308446 15 C 2.476542 2.705441 1.520904 2.253979 2.299460 16 H 3.209968 3.119655 2.320954 2.714341 3.308816 17 C 3.755798 4.448902 4.692621 4.945936 4.390830 18 C 4.457540 5.211206 5.056658 5.043806 4.703838 19 C 5.824177 6.531487 6.438878 6.377975 6.039807 20 C 6.498729 7.130534 7.333793 7.410424 6.924746 21 C 6.034679 6.590374 7.081956 7.338566 6.709621 22 C 4.729053 5.282655 5.856428 6.217701 5.542453 23 H 4.689666 5.128710 5.967125 6.478503 5.705946 24 H 6.856742 7.343463 7.992145 8.311090 7.620709 25 H 7.575538 8.193947 8.387978 8.424718 7.957382 26 H 6.524404 7.248890 6.956104 6.752914 6.547532 27 H 4.189666 4.993045 4.487450 4.304398 4.167166 28 O 3.604296 4.360664 4.467553 5.261753 3.779789 29 H 2.244499 2.501144 3.211102 4.221814 3.279277 11 12 13 14 15 11 C 0.000000 12 H 1.085436 0.000000 13 C 1.521083 2.254762 0.000000 14 H 2.321077 2.715295 1.080350 0.000000 15 C 2.273057 3.242176 1.330388 2.176624 0.000000 16 H 3.338122 4.280445 2.176612 2.683813 1.080347 17 C 4.685772 4.932270 5.977629 6.856197 5.980571 18 C 5.351294 5.591026 6.637477 7.598854 6.492362 19 C 6.670179 6.813895 7.998565 8.941914 7.879879 20 C 7.324683 7.391925 8.692271 9.561370 8.696704 21 C 6.847327 6.900636 8.193125 8.976030 8.315488 22 C 5.573513 5.700279 6.872868 7.640686 7.016800 23 H 5.469992 5.580384 6.692677 7.351349 6.950610 24 H 7.623893 7.623273 8.957355 9.673132 9.153825 25 H 8.378440 8.405305 9.760856 10.626811 9.765620 26 H 7.339503 7.483977 8.638961 9.617305 8.439744 27 H 5.065871 5.387727 6.260124 7.277190 5.979957 28 O 3.177556 2.986282 4.529417 5.072974 5.160385 29 H 2.228141 2.765956 2.695288 3.108757 3.252195 16 17 18 19 20 16 H 0.000000 17 C 6.861459 0.000000 18 C 7.341642 1.391676 0.000000 19 C 8.726800 2.402299 1.389363 0.000000 20 C 9.569575 2.776651 2.411678 1.391045 0.000000 21 C 9.200327 2.402832 2.784116 2.407158 1.390914 22 C 7.900300 1.391620 2.417153 2.783266 2.411180 23 H 7.819423 2.146632 3.394647 3.864615 3.393774 24 H 10.037428 3.383126 3.867288 3.390646 2.150179 25 H 10.635711 3.859968 3.392771 2.149304 1.083317 26 H 9.253625 3.382554 2.141523 1.083174 2.150155 27 H 6.785278 2.146298 1.081199 2.151302 3.394395 28 O 6.170077 2.898889 4.019533 4.991340 5.094187 29 H 4.043171 4.453848 5.556574 6.810638 7.134366 21 22 23 24 25 21 C 0.000000 22 C 1.389482 0.000000 23 H 2.150910 1.081390 0.000000 24 H 1.083182 2.141932 2.472754 0.000000 25 H 2.149154 3.392416 4.289039 2.478686 0.000000 26 H 3.390533 3.866434 4.947776 4.288387 2.478651 27 H 3.865291 3.394332 4.283311 4.948456 4.289609 28 O 4.262405 3.067269 2.739220 4.806057 6.081044 29 H 6.309368 4.927069 4.449144 6.886470 8.197583 26 27 28 29 26 H 0.000000 27 H 2.473096 0.000000 28 O 5.926611 4.416984 0.000000 29 H 7.690585 5.612496 2.752096 0.000000 Stoichiometry C14H11NO3 Framework group C1[X(C14H11NO3)] Deg. of freedom 81 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 1.723792 0.949723 -0.509677 2 6 0 0.274474 1.259866 -0.178043 3 7 0 -0.483500 0.092813 -0.359546 4 6 0 0.293792 -0.995725 -0.783619 5 8 0 -0.122726 -2.106162 -0.998375 6 6 0 1.735643 -0.536321 -0.917073 7 1 0 2.096007 -0.756703 -1.920377 8 6 0 2.648954 -1.149460 0.203232 9 1 0 2.504754 -2.208124 0.394911 10 8 0 2.248554 -0.353460 1.331013 11 6 0 2.625988 0.917249 0.775519 12 1 0 2.459738 1.723226 1.483285 13 6 0 4.043150 0.643316 0.295618 14 1 0 4.823317 1.383242 0.190716 15 6 0 4.057012 -0.638505 -0.060297 16 1 0 4.851376 -1.202653 -0.527065 17 6 0 -1.888072 0.011088 -0.095456 18 6 0 -2.375833 -0.984655 0.745584 19 6 0 -3.740323 -1.060823 0.995971 20 6 0 -4.612491 -0.144463 0.417512 21 6 0 -4.116211 0.850752 -0.417889 22 6 0 -2.754035 0.930187 -0.680240 23 1 0 -2.363023 1.706052 -1.324093 24 1 0 -4.789750 1.568885 -0.869457 25 1 0 -5.675408 -0.205329 0.617707 26 1 0 -4.120605 -1.837949 1.647682 27 1 0 -1.694113 -1.695547 1.191545 28 8 0 -0.161846 2.323018 0.185046 29 1 0 2.085308 1.654661 -1.256352 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1722532 0.2782179 0.2516362 Standard basis: 6-31G(d) (6D, 7F) There are 292 symmetry adapted cartesian basis functions of A symmetry. There are 292 symmetry adapted basis functions of A symmetry. 292 basis functions, 548 primitive gaussians, 292 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1292.7900611398 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 292 RedAO= T EigKep= 4.44D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -820.512057929 A.U. after 15 cycles NFock= 15 Conv=0.53D-08 -V/T= 2.0089 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16409 -19.14119 -19.14110 -14.39400 -10.30744 Alpha occ. eigenvalues -- -10.30737 -10.26136 -10.26133 -10.23369 -10.21901 Alpha occ. eigenvalues -- -10.21880 -10.20572 -10.20481 -10.19404 -10.19338 Alpha occ. eigenvalues -- -10.19228 -10.19191 -10.19134 -1.07801 -1.06507 Alpha occ. eigenvalues -- -1.05309 -0.96246 -0.86283 -0.83180 -0.79842 Alpha occ. eigenvalues -- -0.76607 -0.75164 -0.74414 -0.66972 -0.64551 Alpha occ. eigenvalues -- -0.62355 -0.59821 -0.59662 -0.57232 -0.56534 Alpha occ. eigenvalues -- -0.54636 -0.52186 -0.50441 -0.48172 -0.47263 Alpha occ. eigenvalues -- -0.46304 -0.45484 -0.43742 -0.43104 -0.43063 Alpha occ. eigenvalues -- -0.42261 -0.42082 -0.41269 -0.40626 -0.39426 Alpha occ. eigenvalues -- -0.37713 -0.36904 -0.36553 -0.36021 -0.35307 Alpha occ. eigenvalues -- -0.34879 -0.29702 -0.28650 -0.28029 -0.26496 Alpha occ. eigenvalues -- -0.25956 -0.25231 -0.24264 Alpha virt. eigenvalues -- -0.02599 -0.01537 -0.00158 -0.00100 0.02911 Alpha virt. eigenvalues -- 0.09047 0.09517 0.11566 0.13342 0.13791 Alpha virt. eigenvalues -- 0.14257 0.14286 0.14814 0.15434 0.15699 Alpha virt. eigenvalues -- 0.15932 0.16633 0.17716 0.18518 0.19002 Alpha virt. eigenvalues -- 0.19195 0.21906 0.22650 0.24154 0.25739 Alpha virt. eigenvalues -- 0.25898 0.28881 0.30076 0.30357 0.31675 Alpha virt. eigenvalues -- 0.33141 0.34687 0.36340 0.37726 0.41327 Alpha virt. eigenvalues -- 0.43404 0.46196 0.48567 0.49470 0.51513 Alpha virt. eigenvalues -- 0.52212 0.52908 0.53540 0.54040 0.55329 Alpha virt. eigenvalues -- 0.55688 0.56986 0.57790 0.58099 0.58805 Alpha virt. eigenvalues -- 0.58992 0.59598 0.60516 0.61037 0.61392 Alpha virt. eigenvalues -- 0.61870 0.62464 0.63864 0.64419 0.65009 Alpha virt. eigenvalues -- 0.65610 0.66336 0.67700 0.69706 0.70994 Alpha virt. eigenvalues -- 0.73090 0.74120 0.74960 0.77366 0.79909 Alpha virt. eigenvalues -- 0.80267 0.81280 0.81637 0.82426 0.83570 Alpha virt. eigenvalues -- 0.83984 0.84140 0.85361 0.85851 0.86434 Alpha virt. eigenvalues -- 0.87487 0.89126 0.89708 0.90987 0.91991 Alpha virt. eigenvalues -- 0.92863 0.94484 0.95333 0.96146 0.97379 Alpha virt. eigenvalues -- 0.99312 0.99322 1.02163 1.03516 1.04146 Alpha virt. eigenvalues -- 1.06767 1.08301 1.10102 1.10423 1.11489 Alpha virt. eigenvalues -- 1.12667 1.14047 1.14457 1.17986 1.20102 Alpha virt. eigenvalues -- 1.21389 1.23351 1.23900 1.24976 1.30264 Alpha virt. eigenvalues -- 1.34357 1.35108 1.39250 1.41799 1.42402 Alpha virt. eigenvalues -- 1.42784 1.43832 1.47326 1.47939 1.48831 Alpha virt. eigenvalues -- 1.49470 1.50812 1.51533 1.52099 1.55225 Alpha virt. eigenvalues -- 1.59112 1.60406 1.67448 1.68470 1.68812 Alpha virt. eigenvalues -- 1.69591 1.72597 1.74553 1.75942 1.77264 Alpha virt. eigenvalues -- 1.78429 1.78975 1.79797 1.81487 1.83157 Alpha virt. eigenvalues -- 1.83579 1.86151 1.86920 1.88981 1.90403 Alpha virt. eigenvalues -- 1.90807 1.93312 1.93682 1.94301 1.95182 Alpha virt. eigenvalues -- 1.96829 1.97038 1.97947 1.98156 2.03057 Alpha virt. eigenvalues -- 2.04429 2.06280 2.08097 2.08728 2.11725 Alpha virt. eigenvalues -- 2.12714 2.14487 2.15993 2.16446 2.18600 Alpha virt. eigenvalues -- 2.18923 2.20521 2.24414 2.28426 2.30648 Alpha virt. eigenvalues -- 2.30957 2.32408 2.34977 2.38046 2.38524 Alpha virt. eigenvalues -- 2.39598 2.40230 2.43100 2.44000 2.45604 Alpha virt. eigenvalues -- 2.52981 2.53746 2.55849 2.57304 2.58174 Alpha virt. eigenvalues -- 2.59613 2.61399 2.62642 2.63729 2.65591 Alpha virt. eigenvalues -- 2.69250 2.70402 2.70734 2.73618 2.74143 Alpha virt. eigenvalues -- 2.74213 2.77215 2.78904 2.79504 2.80703 Alpha virt. eigenvalues -- 2.85659 2.87920 2.92595 2.95981 2.99388 Alpha virt. eigenvalues -- 3.00011 3.02844 3.06963 3.18396 3.29893 Alpha virt. eigenvalues -- 3.44249 3.96453 4.08495 4.10639 4.11326 Alpha virt. eigenvalues -- 4.14429 4.15966 4.22339 4.24505 4.31808 Alpha virt. eigenvalues -- 4.34587 4.35854 4.39438 4.54022 4.55668 Alpha virt. eigenvalues -- 4.62207 4.75789 4.81342 4.98041 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.476707 0.308140 -0.102240 -0.041546 0.003584 0.272616 2 C 0.308140 4.372774 0.217120 -0.017873 -0.000221 -0.042323 3 N -0.102240 0.217120 7.478202 0.218492 -0.084706 -0.103096 4 C -0.041546 -0.017873 0.218492 4.374624 0.589765 0.304953 5 O 0.003584 -0.000221 -0.084706 0.589765 8.033864 -0.074201 6 C 0.272616 -0.042323 -0.103096 0.304953 -0.074201 5.479084 7 H -0.020629 0.002633 0.001610 -0.024048 0.000041 0.339875 8 C -0.054471 -0.003257 -0.000340 -0.022698 -0.000326 0.313761 9 H 0.004336 0.000017 0.000427 -0.001692 0.003991 -0.047712 10 O -0.079780 0.009033 -0.002148 0.008702 -0.000177 -0.078996 11 C 0.312044 -0.022372 -0.000737 -0.002717 0.000022 -0.054591 12 H -0.046660 -0.001971 0.000425 0.000049 0.000002 0.004148 13 C -0.045362 0.004482 -0.000202 0.001310 -0.000015 -0.031681 14 H 0.002576 -0.000116 0.000002 0.000003 -0.000000 0.000228 15 C -0.032009 0.001339 -0.000230 0.004531 0.000080 -0.045310 16 H 0.000221 0.000002 0.000002 -0.000119 0.000002 0.002549 17 C 0.005723 -0.014695 0.163258 -0.014808 0.003568 0.006029 18 C -0.000498 0.002036 -0.053821 -0.000088 0.001448 0.000447 19 C 0.000003 -0.000061 0.005195 -0.000021 -0.000098 -0.000001 20 C 0.000000 0.000018 0.000352 0.000017 0.000007 0.000000 21 C -0.000001 0.000005 0.005053 -0.000054 -0.000009 0.000003 22 C 0.000538 -0.000574 -0.053814 0.001954 -0.000209 -0.000523 23 H -0.000069 0.003774 -0.009504 0.000049 0.000001 -0.000015 24 H -0.000000 -0.000007 -0.000127 0.000000 -0.000000 -0.000000 25 H 0.000000 0.000000 0.000004 -0.000000 0.000000 0.000000 26 H -0.000000 -0.000000 -0.000129 -0.000007 -0.000002 -0.000000 27 H -0.000001 0.000076 -0.010167 0.003948 0.003526 -0.000198 28 O -0.073373 0.590592 -0.084753 -0.000225 -0.000025 0.003498 29 H 0.340613 -0.024796 0.001843 0.002147 -0.000041 -0.020616 7 8 9 10 11 12 1 C -0.020629 -0.054471 0.004336 -0.079780 0.312044 -0.046660 2 C 0.002633 -0.003257 0.000017 0.009033 -0.022372 -0.001971 3 N 0.001610 -0.000340 0.000427 -0.002148 -0.000737 0.000425 4 C -0.024048 -0.022698 -0.001692 0.008702 -0.002717 0.000049 5 O 0.000041 -0.000326 0.003991 -0.000177 0.000022 0.000002 6 C 0.339875 0.313761 -0.047712 -0.078996 -0.054591 0.004148 7 H 0.541319 -0.020716 0.001974 0.003692 0.002457 -0.000119 8 C -0.020716 4.889533 0.377154 0.243470 -0.064013 0.007440 9 H 0.001974 0.377154 0.542933 -0.027294 0.007378 -0.000177 10 O 0.003692 0.243470 -0.027294 8.277929 0.244016 -0.027120 11 C 0.002457 -0.064013 0.007378 0.244016 4.888564 0.377148 12 H -0.000119 0.007440 -0.000177 -0.027120 0.377148 0.540361 13 C 0.000462 -0.048317 0.004366 -0.056215 0.363060 -0.033810 14 H -0.000041 0.006094 -0.000122 0.002977 -0.040946 -0.000861 15 C -0.004265 0.362193 -0.034105 -0.056718 -0.048190 0.004308 16 H 0.000626 -0.040849 -0.000875 0.002956 0.006069 -0.000122 17 C -0.000134 -0.000006 0.000002 -0.000177 -0.000091 0.000003 18 C 0.000001 -0.000007 -0.000005 0.000021 0.000018 -0.000000 19 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 20 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 21 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 22 C 0.000010 0.000001 0.000000 -0.000001 -0.000002 -0.000000 23 H 0.000001 0.000000 0.000000 0.000000 0.000002 -0.000000 24 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 25 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 26 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 27 H 0.000003 0.000013 0.000019 0.000082 -0.000002 -0.000000 28 O -0.000037 0.000018 0.000002 -0.000149 -0.000537 0.003767 29 H -0.002169 0.002293 -0.000120 0.003666 -0.021000 0.002017 13 14 15 16 17 18 1 C -0.045362 0.002576 -0.032009 0.000221 0.005723 -0.000498 2 C 0.004482 -0.000116 0.001339 0.000002 -0.014695 0.002036 3 N -0.000202 0.000002 -0.000230 0.000002 0.163258 -0.053821 4 C 0.001310 0.000003 0.004531 -0.000119 -0.014808 -0.000088 5 O -0.000015 -0.000000 0.000080 0.000002 0.003568 0.001448 6 C -0.031681 0.000228 -0.045310 0.002549 0.006029 0.000447 7 H 0.000462 -0.000041 -0.004265 0.000626 -0.000134 0.000001 8 C -0.048317 0.006094 0.362193 -0.040849 -0.000006 -0.000007 9 H 0.004366 -0.000122 -0.034105 -0.000875 0.000002 -0.000005 10 O -0.056215 0.002977 -0.056718 0.002956 -0.000177 0.000021 11 C 0.363060 -0.040946 -0.048190 0.006069 -0.000091 0.000018 12 H -0.033810 -0.000861 0.004308 -0.000122 0.000003 -0.000000 13 C 4.959359 0.360166 0.668673 -0.040939 0.000007 -0.000000 14 H 0.360166 0.564396 -0.041032 -0.003276 -0.000000 0.000000 15 C 0.668673 -0.041032 4.960976 0.360262 0.000005 -0.000000 16 H -0.040939 -0.003276 0.360262 0.564262 -0.000000 -0.000000 17 C 0.000007 -0.000000 0.000005 -0.000000 4.597896 0.544277 18 C -0.000000 0.000000 -0.000000 -0.000000 0.544277 4.914418 19 C 0.000000 0.000000 0.000000 0.000000 -0.009404 0.529086 20 C 0.000000 -0.000000 0.000000 -0.000000 -0.039092 -0.036904 21 C -0.000000 0.000000 -0.000000 -0.000000 -0.009606 -0.044740 22 C -0.000000 0.000000 -0.000000 0.000000 0.543399 -0.062234 23 H -0.000000 -0.000000 -0.000000 -0.000000 -0.038336 0.006013 24 H -0.000000 0.000000 -0.000000 0.000000 0.003802 0.000837 25 H 0.000000 -0.000000 0.000000 -0.000000 0.000657 0.004886 26 H -0.000000 0.000000 -0.000000 0.000000 0.003771 -0.038549 27 H 0.000000 -0.000000 0.000000 -0.000000 -0.036748 0.354110 28 O 0.000077 0.000003 -0.000016 -0.000000 0.003351 -0.000243 29 H -0.004318 0.000668 0.000473 -0.000043 -0.000073 0.000003 19 20 21 22 23 24 1 C 0.000003 0.000000 -0.000001 0.000538 -0.000069 -0.000000 2 C -0.000061 0.000018 0.000005 -0.000574 0.003774 -0.000007 3 N 0.005195 0.000352 0.005053 -0.053814 -0.009504 -0.000127 4 C -0.000021 0.000017 -0.000054 0.001954 0.000049 0.000000 5 O -0.000098 0.000007 -0.000009 -0.000209 0.000001 -0.000000 6 C -0.000001 0.000000 0.000003 -0.000523 -0.000015 -0.000000 7 H 0.000000 -0.000000 -0.000000 0.000010 0.000001 0.000000 8 C -0.000000 0.000000 0.000000 0.000001 0.000000 -0.000000 9 H -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 -0.000000 -0.000001 0.000000 -0.000000 11 C -0.000000 -0.000000 0.000000 -0.000002 0.000002 -0.000000 12 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 13 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 14 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 15 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 16 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 17 C -0.009404 -0.039092 -0.009606 0.543399 -0.038336 0.003802 18 C 0.529086 -0.036904 -0.044740 -0.062234 0.006013 0.000837 19 C 4.863105 0.547856 -0.023101 -0.044708 0.000247 0.004657 20 C 0.547856 4.848378 0.548691 -0.037393 0.004845 -0.042820 21 C -0.023101 0.548691 4.860393 0.530807 -0.041492 0.358110 22 C -0.044708 -0.037393 0.530807 4.918162 0.353579 -0.038856 23 H 0.000247 0.004845 -0.041492 0.353579 0.576480 -0.005759 24 H 0.004657 -0.042820 0.358110 -0.038856 -0.005759 0.590269 25 H -0.043287 0.360536 -0.043331 0.004905 -0.000168 -0.005677 26 H 0.358117 -0.042916 0.004633 0.000868 0.000016 -0.000195 27 H -0.041562 0.004780 0.000252 0.005939 -0.000154 0.000015 28 O -0.000011 0.000007 -0.000088 0.001958 0.003321 -0.000003 29 H 0.000000 0.000000 -0.000000 -0.000009 -0.000004 0.000000 25 26 27 28 29 1 C 0.000000 -0.000000 -0.000001 -0.073373 0.340613 2 C 0.000000 -0.000000 0.000076 0.590592 -0.024796 3 N 0.000004 -0.000129 -0.010167 -0.084753 0.001843 4 C -0.000000 -0.000007 0.003948 -0.000225 0.002147 5 O 0.000000 -0.000002 0.003526 -0.000025 -0.000041 6 C 0.000000 -0.000000 -0.000198 0.003498 -0.020616 7 H -0.000000 -0.000000 0.000003 -0.000037 -0.002169 8 C -0.000000 0.000000 0.000013 0.000018 0.002293 9 H -0.000000 0.000000 0.000019 0.000002 -0.000120 10 O 0.000000 -0.000000 0.000082 -0.000149 0.003666 11 C -0.000000 0.000000 -0.000002 -0.000537 -0.021000 12 H -0.000000 0.000000 -0.000000 0.003767 0.002017 13 C 0.000000 -0.000000 0.000000 0.000077 -0.004318 14 H -0.000000 0.000000 -0.000000 0.000003 0.000668 15 C 0.000000 -0.000000 0.000000 -0.000016 0.000473 16 H -0.000000 0.000000 -0.000000 -0.000000 -0.000043 17 C 0.000657 0.003771 -0.036748 0.003351 -0.000073 18 C 0.004886 -0.038549 0.354110 -0.000243 0.000003 19 C -0.043287 0.358117 -0.041562 -0.000011 0.000000 20 C 0.360536 -0.042916 0.004780 0.000007 0.000000 21 C -0.043331 0.004633 0.000252 -0.000088 -0.000000 22 C 0.004905 0.000868 0.005939 0.001958 -0.000009 23 H -0.000168 0.000016 -0.000154 0.003321 -0.000004 24 H -0.005677 -0.000195 0.000015 -0.000003 0.000000 25 H 0.594482 -0.005671 -0.000165 0.000000 -0.000000 26 H -0.005671 0.589119 -0.005638 -0.000000 -0.000000 27 H -0.000165 -0.005638 0.568502 0.000003 0.000000 28 O 0.000000 -0.000000 0.000003 8.031948 0.000080 29 H -0.000000 -0.000000 0.000000 0.000080 0.542786 Mulliken charges: 1 1 C -0.230461 2 C 0.616226 3 N -0.585968 4 C 0.615350 5 O -0.479872 6 C -0.227929 7 H 0.177457 8 C 0.053031 9 H 0.169505 10 O -0.467769 11 C 0.054418 12 H 0.171174 13 C -0.101101 14 H 0.149282 15 C -0.100965 16 H 0.149271 17 C 0.287421 18 C -0.120513 19 C -0.146013 20 C -0.116361 21 C -0.145525 22 C -0.123798 23 H 0.147173 24 H 0.135754 25 H 0.132828 26 H 0.136583 27 H 0.153365 28 O -0.479166 29 H 0.176603 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.053859 2 C 0.616226 3 N -0.585968 4 C 0.615350 5 O -0.479872 6 C -0.050471 8 C 0.222537 10 O -0.467769 11 C 0.225592 13 C 0.048182 15 C 0.048305 17 C 0.287421 18 C 0.032852 19 C -0.009430 20 C 0.016467 21 C -0.009771 22 C 0.023375 28 O -0.479166 Electronic spatial extent (au): = 4351.2539 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.1616 Y= 0.3925 Z= -1.3565 Tot= 2.5820 Quadrupole moment (field-independent basis, Debye-Ang): XX= -80.6669 YY= -107.4011 ZZ= -101.9490 XY= 1.1054 XZ= -5.7606 YZ= -5.8973 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 16.0054 YY= -10.7288 ZZ= -5.2767 XY= 1.1054 XZ= -5.7606 YZ= -5.8973 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.6470 YYY= -6.9798 ZZZ= -5.3615 XYY= 18.3424 XXY= 6.7990 XXZ= -7.7886 XZZ= 0.0138 YZZ= 5.3124 YYZ= 8.0482 XYZ= 19.5934 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4086.1385 YYYY= -913.3776 ZZZZ= -402.8931 XXXY= -6.6109 XXXZ= -72.2167 YYYX= -4.9407 YYYZ= -31.9159 ZZZX= -4.7473 ZZZY= 5.5556 XXYY= -829.6828 XXZZ= -855.8073 YYZZ= -199.3677 XXYZ= -21.3995 YYXZ= 4.3240 ZZXY= 10.2824 N-N= 1.292790061140D+03 E-N=-4.496150004064D+03 KE= 8.132743644557D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000425390 -0.000068483 -0.000327437 2 6 0.005299134 0.000037833 -0.003628297 3 7 0.000221006 -0.000124397 0.000706878 4 6 -0.006524265 -0.000080253 -0.000461056 5 8 0.011185270 0.000764134 0.000997087 6 6 -0.000559800 -0.000092047 -0.000036301 7 1 0.000618196 -0.001949315 -0.001453515 8 6 -0.002786883 0.000161787 0.000428847 9 1 0.002310604 0.001085208 0.000418829 10 8 0.000497323 0.001001362 0.001725925 11 6 0.002668355 0.000112817 -0.001073150 12 1 -0.001761603 0.001116829 0.001505439 13 6 -0.005366745 0.000489664 0.000700352 14 1 -0.001969560 -0.000524602 -0.001253218 15 6 0.004964367 0.000407269 -0.002129450 16 1 0.001047273 -0.000543355 -0.002079283 17 6 -0.001220821 -0.000077847 -0.004499812 18 6 0.001956560 0.002309155 -0.001720586 19 6 0.001734915 0.001570611 0.000798162 20 6 0.000735243 0.000072985 0.002687690 21 6 -0.001070173 -0.001468233 0.001632309 22 6 -0.002539754 -0.002350234 -0.000420426 23 1 -0.001232673 -0.001384424 -0.000874702 24 1 -0.000919952 -0.001551783 0.001396783 25 1 0.000600221 0.000068266 0.002219330 26 1 0.001466665 0.001611723 0.000660828 27 1 0.000620765 0.001284064 -0.001484214 28 8 -0.009096319 0.000033100 0.006496775 29 1 -0.001302740 -0.001911836 -0.000933785 ------------------------------------------------------------------- Cartesian Forces: Max 0.011185270 RMS 0.002499363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011234372 RMS 0.001745851 Search for a local minimum. Step number 1 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00477 0.00885 0.00968 0.01162 0.01176 Eigenvalues --- 0.01275 0.01569 0.01643 0.01919 0.02025 Eigenvalues --- 0.02201 0.02208 0.02211 0.02212 0.02216 Eigenvalues --- 0.02217 0.02220 0.02221 0.02919 0.03150 Eigenvalues --- 0.04202 0.04327 0.04558 0.05063 0.05170 Eigenvalues --- 0.05569 0.06781 0.07638 0.08020 0.08554 Eigenvalues --- 0.11261 0.12201 0.13480 0.15800 0.15913 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16942 0.20678 0.21973 0.22000 0.22000 Eigenvalues --- 0.23490 0.24826 0.24977 0.25000 0.25000 Eigenvalues --- 0.25000 0.26125 0.26937 0.29273 0.29387 Eigenvalues --- 0.30245 0.33151 0.33420 0.34969 0.34975 Eigenvalues --- 0.35338 0.35345 0.35597 0.35613 0.35614 Eigenvalues --- 0.35827 0.35850 0.35952 0.35952 0.40772 Eigenvalues --- 0.41003 0.42787 0.42808 0.43913 0.47074 Eigenvalues --- 0.47091 0.47221 0.47419 0.53239 1.02219 Eigenvalues --- 1.02254 RFO step: Lambda=-1.21680849D-03 EMin= 4.76936055D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02781631 RMS(Int)= 0.00025315 Iteration 2 RMS(Cart)= 0.00044988 RMS(Int)= 0.00001970 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00001970 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87008 0.00273 0.00000 0.00854 0.00852 2.87860 R2 2.91192 0.00204 0.00000 0.00579 0.00580 2.91772 R3 2.96798 0.00181 0.00000 0.00700 0.00700 2.97498 R4 2.05725 0.00249 0.00000 0.00710 0.00710 2.06435 R5 2.65201 0.00257 0.00000 0.00657 0.00656 2.65856 R6 2.27749 0.01118 0.00000 0.01092 0.01092 2.28841 R7 2.65164 0.00251 0.00000 0.00643 0.00644 2.65808 R8 2.70518 0.00042 0.00000 0.00102 0.00102 2.70620 R9 2.27763 0.01123 0.00000 0.01098 0.01098 2.28861 R10 2.87076 0.00267 0.00000 0.00832 0.00834 2.87911 R11 2.05716 0.00250 0.00000 0.00714 0.00714 2.06429 R12 2.96703 0.00182 0.00000 0.00703 0.00703 2.97406 R13 2.05129 0.00254 0.00000 0.00715 0.00715 2.05844 R14 2.71610 0.00105 0.00000 0.00073 0.00073 2.71683 R15 2.87409 0.00207 0.00000 0.00757 0.00757 2.88167 R16 2.71604 0.00107 0.00000 0.00076 0.00076 2.71680 R17 2.05118 0.00253 0.00000 0.00713 0.00713 2.05830 R18 2.87443 0.00206 0.00000 0.00765 0.00765 2.88208 R19 2.04157 0.00238 0.00000 0.00661 0.00661 2.04817 R20 2.51407 0.00576 0.00000 0.01122 0.01122 2.52529 R21 2.04156 0.00238 0.00000 0.00660 0.00660 2.04816 R22 2.62989 0.00532 0.00000 0.01131 0.01131 2.64119 R23 2.62978 0.00528 0.00000 0.01122 0.01122 2.64100 R24 2.62551 0.00487 0.00000 0.01024 0.01024 2.63576 R25 2.04317 0.00205 0.00000 0.00569 0.00569 2.04886 R26 2.62869 0.00507 0.00000 0.01070 0.01070 2.63939 R27 2.04690 0.00228 0.00000 0.00637 0.00637 2.05327 R28 2.62845 0.00508 0.00000 0.01071 0.01071 2.63916 R29 2.04717 0.00230 0.00000 0.00644 0.00644 2.05361 R30 2.62574 0.00487 0.00000 0.01025 0.01025 2.63599 R31 2.04692 0.00228 0.00000 0.00638 0.00638 2.05330 R32 2.04353 0.00204 0.00000 0.00567 0.00567 2.04920 A1 1.83589 0.00037 0.00000 0.00131 0.00130 1.83719 A2 1.95380 -0.00065 0.00000 -0.00426 -0.00427 1.94952 A3 1.91179 0.00000 0.00000 0.00251 0.00251 1.91430 A4 1.76398 -0.00013 0.00000 -0.00238 -0.00238 1.76160 A5 2.02705 0.00005 0.00000 0.00053 0.00052 2.02757 A6 1.96479 0.00031 0.00000 0.00167 0.00167 1.96646 A7 1.89373 -0.00082 0.00000 -0.00374 -0.00374 1.88999 A8 2.20358 0.00025 0.00000 0.00122 0.00122 2.20480 A9 2.18587 0.00057 0.00000 0.00250 0.00249 2.18836 A10 1.96603 0.00086 0.00000 0.00470 0.00473 1.97076 A11 2.15742 -0.00037 0.00000 -0.00220 -0.00223 2.15519 A12 2.15914 -0.00050 0.00000 -0.00270 -0.00273 2.15641 A13 2.18602 0.00057 0.00000 0.00247 0.00230 2.18832 A14 1.89411 -0.00078 0.00000 -0.00366 -0.00371 1.89041 A15 2.20305 0.00021 0.00000 0.00107 0.00090 2.20395 A16 1.83497 0.00037 0.00000 0.00141 0.00143 1.83640 A17 2.02801 0.00009 0.00000 0.00092 0.00091 2.02892 A18 1.76444 -0.00014 0.00000 -0.00227 -0.00227 1.76217 A19 1.91127 -0.00001 0.00000 0.00253 0.00252 1.91379 A20 1.95123 -0.00066 0.00000 -0.00458 -0.00459 1.94664 A21 1.96709 0.00030 0.00000 0.00137 0.00137 1.96847 A22 2.01483 -0.00046 0.00000 -0.00414 -0.00415 2.01068 A23 1.75336 -0.00033 0.00000 -0.00031 -0.00032 1.75304 A24 1.85845 0.00088 0.00000 0.00413 0.00413 1.86259 A25 1.94396 -0.00010 0.00000 -0.00524 -0.00525 1.93871 A26 2.07286 -0.00053 0.00000 0.00078 0.00079 2.07365 A27 1.78013 0.00072 0.00000 0.00566 0.00565 1.78578 A28 1.68426 0.00021 0.00000 -0.00341 -0.00342 1.68084 A29 1.75554 -0.00035 0.00000 -0.00064 -0.00066 1.75488 A30 2.01555 -0.00045 0.00000 -0.00406 -0.00408 2.01147 A31 1.85536 0.00089 0.00000 0.00447 0.00447 1.85984 A32 1.94363 -0.00010 0.00000 -0.00520 -0.00521 1.93842 A33 1.77969 0.00072 0.00000 0.00578 0.00578 1.78547 A34 2.07390 -0.00056 0.00000 0.00054 0.00055 2.07445 A35 2.18965 0.00034 0.00000 0.00097 0.00096 2.19060 A36 1.84173 -0.00090 0.00000 -0.00365 -0.00365 1.83808 A37 2.24771 0.00055 0.00000 0.00219 0.00218 2.24989 A38 1.84179 -0.00088 0.00000 -0.00370 -0.00369 1.83810 A39 2.18972 0.00032 0.00000 0.00093 0.00092 2.19064 A40 2.24769 0.00055 0.00000 0.00222 0.00221 2.24990 A41 2.09004 -0.00009 0.00000 -0.00043 -0.00043 2.08961 A42 2.08901 -0.00005 0.00000 -0.00028 -0.00028 2.08873 A43 2.10413 0.00015 0.00000 0.00071 0.00071 2.10484 A44 2.08558 -0.00016 0.00000 -0.00065 -0.00066 2.08492 A45 2.09292 -0.00015 0.00000 -0.00114 -0.00114 2.09178 A46 2.10465 0.00032 0.00000 0.00178 0.00178 2.10643 A47 2.09984 0.00007 0.00000 0.00026 0.00025 2.10009 A48 2.08582 -0.00011 0.00000 -0.00058 -0.00058 2.08524 A49 2.09752 0.00004 0.00000 0.00032 0.00032 2.09784 A50 2.09139 0.00003 0.00000 0.00004 0.00003 2.09143 A51 2.09592 -0.00002 0.00000 -0.00003 -0.00003 2.09589 A52 2.09587 -0.00002 0.00000 -0.00001 -0.00001 2.09586 A53 2.09913 0.00010 0.00000 0.00039 0.00039 2.09952 A54 2.09775 0.00003 0.00000 0.00030 0.00030 2.09804 A55 2.08631 -0.00013 0.00000 -0.00069 -0.00069 2.08562 A56 2.08626 -0.00019 0.00000 -0.00077 -0.00077 2.08549 A57 2.09330 -0.00012 0.00000 -0.00091 -0.00091 2.09238 A58 2.10355 0.00030 0.00000 0.00168 0.00168 2.10523 D1 0.00548 -0.00005 0.00000 0.00082 0.00082 0.00630 D2 -3.14032 -0.00013 0.00000 -0.00374 -0.00374 3.13912 D3 -1.89512 0.00018 0.00000 0.00471 0.00471 -1.89041 D4 1.24227 0.00010 0.00000 0.00015 0.00015 1.24241 D5 2.19594 0.00024 0.00000 0.00375 0.00376 2.19970 D6 -0.94986 0.00017 0.00000 -0.00080 -0.00080 -0.95066 D7 -0.00845 0.00000 0.00000 0.00078 0.00078 -0.00767 D8 2.10758 0.00033 0.00000 0.00561 0.00561 2.11319 D9 -2.04046 0.00065 0.00000 0.00620 0.00620 -2.03426 D10 2.02652 -0.00063 0.00000 -0.00438 -0.00439 2.02212 D11 -2.14064 -0.00030 0.00000 0.00045 0.00044 -2.14020 D12 -0.00550 0.00002 0.00000 0.00104 0.00103 -0.00447 D13 -2.12523 -0.00031 0.00000 -0.00371 -0.00371 -2.12894 D14 -0.00920 0.00002 0.00000 0.00112 0.00112 -0.00807 D15 2.12595 0.00034 0.00000 0.00171 0.00171 2.12766 D16 1.32360 -0.00006 0.00000 -0.00583 -0.00581 1.31779 D17 -0.77028 0.00051 0.00000 0.00289 0.00289 -0.76739 D18 -3.11075 0.00085 0.00000 0.00142 0.00144 -3.10931 D19 -0.62259 -0.00017 0.00000 -0.00453 -0.00452 -0.62711 D20 -2.71647 0.00040 0.00000 0.00419 0.00418 -2.71229 D21 1.22625 0.00073 0.00000 0.00272 0.00272 1.22898 D22 -2.79687 -0.00031 0.00000 -0.00451 -0.00451 -2.80137 D23 1.39244 0.00026 0.00000 0.00420 0.00420 1.39664 D24 -0.94803 0.00059 0.00000 0.00274 0.00274 -0.94529 D25 0.00003 0.00009 0.00000 -0.00232 -0.00232 -0.00229 D26 3.10579 -0.00010 0.00000 -0.00871 -0.00872 3.09707 D27 -3.13741 0.00016 0.00000 0.00218 0.00219 -3.13522 D28 -0.03165 -0.00002 0.00000 -0.00421 -0.00422 -0.03586 D29 3.13167 -0.00043 0.00000 -0.02551 -0.02552 3.10615 D30 -0.00570 -0.00008 0.00000 0.00286 0.00286 -0.00284 D31 0.02596 -0.00025 0.00000 -0.01912 -0.01912 0.00683 D32 -3.11142 0.00010 0.00000 0.00925 0.00926 -3.10216 D33 -2.21021 -0.00055 0.00000 -0.04173 -0.04174 -2.25196 D34 0.92919 -0.00054 0.00000 -0.04125 -0.04126 0.88793 D35 0.89162 -0.00072 0.00000 -0.04868 -0.04867 0.84295 D36 -2.25216 -0.00071 0.00000 -0.04820 -0.04819 -2.30035 D37 0.00877 0.00004 0.00000 -0.00217 -0.00216 0.00661 D38 -2.18198 -0.00030 0.00000 -0.00565 -0.00565 -2.18762 D39 1.90833 -0.00021 0.00000 -0.00600 -0.00599 1.90235 D40 -3.12855 0.00039 0.00000 0.02655 0.02654 -3.10202 D41 0.96388 0.00005 0.00000 0.02307 0.02305 0.98693 D42 -1.22899 0.00014 0.00000 0.02271 0.02271 -1.20628 D43 2.72448 -0.00042 0.00000 -0.00578 -0.00576 2.71872 D44 0.63197 0.00015 0.00000 0.00278 0.00278 0.63476 D45 -1.21741 -0.00075 0.00000 -0.00436 -0.00436 -1.22177 D46 0.78005 -0.00053 0.00000 -0.00455 -0.00457 0.77549 D47 -1.31245 0.00004 0.00000 0.00400 0.00398 -1.30848 D48 3.12135 -0.00086 0.00000 -0.00314 -0.00316 3.11818 D49 -1.38176 -0.00024 0.00000 -0.00541 -0.00541 -1.38716 D50 2.80892 0.00033 0.00000 0.00314 0.00313 2.81206 D51 0.95954 -0.00057 0.00000 -0.00400 -0.00400 0.95553 D52 -1.04684 -0.00062 0.00000 -0.00585 -0.00586 -1.05269 D53 3.09344 0.00017 0.00000 0.00166 0.00164 3.09508 D54 0.86468 0.00041 0.00000 -0.00004 -0.00003 0.86464 D55 1.27720 0.00016 0.00000 0.00200 0.00201 1.27921 D56 -1.77549 0.00023 0.00000 0.00797 0.00798 -1.76751 D57 -2.69628 -0.00010 0.00000 0.00087 0.00087 -2.69541 D58 0.53422 -0.00004 0.00000 0.00685 0.00684 0.54106 D59 -0.55290 0.00000 0.00000 -0.00095 -0.00096 -0.55387 D60 2.67759 0.00006 0.00000 0.00502 0.00501 2.68260 D61 1.04357 0.00063 0.00000 0.00650 0.00650 1.05007 D62 -3.09474 -0.00015 0.00000 -0.00112 -0.00111 -3.09585 D63 -0.86519 -0.00041 0.00000 0.00038 0.00038 -0.86481 D64 1.77475 -0.00022 0.00000 -0.00805 -0.00806 1.76670 D65 -1.27662 -0.00016 0.00000 -0.00278 -0.00279 -1.27941 D66 -2.67704 -0.00007 0.00000 -0.00534 -0.00533 -2.68237 D67 0.55477 -0.00002 0.00000 -0.00007 -0.00006 0.55471 D68 -0.53382 0.00004 0.00000 -0.00716 -0.00716 -0.54097 D69 2.69800 0.00009 0.00000 -0.00189 -0.00189 2.69611 D70 -0.00110 0.00001 0.00000 0.00060 0.00060 -0.00050 D71 3.04759 -0.00008 0.00000 -0.00575 -0.00576 3.04183 D72 -3.04841 0.00008 0.00000 0.00621 0.00621 -3.04219 D73 0.00028 0.00000 0.00000 -0.00014 -0.00014 0.00014 D74 -3.13921 0.00005 0.00000 0.00237 0.00237 -3.13684 D75 -0.00608 0.00002 0.00000 0.00066 0.00066 -0.00542 D76 0.00459 0.00004 0.00000 0.00189 0.00189 0.00648 D77 3.13772 0.00001 0.00000 0.00018 0.00018 3.13790 D78 -3.13762 0.00004 0.00000 0.00178 0.00178 -3.13585 D79 -0.00875 0.00002 0.00000 0.00096 0.00096 -0.00779 D80 0.00176 0.00005 0.00000 0.00226 0.00226 0.00402 D81 3.13064 0.00003 0.00000 0.00144 0.00144 3.13208 D82 -0.00676 -0.00010 0.00000 -0.00405 -0.00405 -0.01081 D83 3.13774 -0.00004 0.00000 -0.00160 -0.00160 3.13614 D84 -3.13983 -0.00005 0.00000 -0.00231 -0.00231 3.14104 D85 0.00467 0.00000 0.00000 0.00014 0.00014 0.00481 D86 0.00258 0.00005 0.00000 0.00206 0.00206 0.00464 D87 -3.13825 0.00005 0.00000 0.00195 0.00195 -3.13630 D88 3.14124 -0.00001 0.00000 -0.00042 -0.00042 3.14083 D89 0.00042 -0.00001 0.00000 -0.00052 -0.00052 -0.00011 D90 0.00385 0.00005 0.00000 0.00215 0.00215 0.00600 D91 -3.13891 -0.00002 0.00000 -0.00078 -0.00078 -3.13969 D92 -3.13851 0.00005 0.00000 0.00226 0.00226 -3.13625 D93 0.00192 -0.00002 0.00000 -0.00067 -0.00067 0.00124 D94 -0.00599 -0.00010 0.00000 -0.00429 -0.00429 -0.01028 D95 -3.13479 -0.00008 0.00000 -0.00344 -0.00344 -3.13823 D96 3.13676 -0.00003 0.00000 -0.00137 -0.00137 3.13539 D97 0.00796 -0.00001 0.00000 -0.00053 -0.00053 0.00743 Item Value Threshold Converged? Maximum Force 0.011234 0.000450 NO RMS Force 0.001746 0.000300 NO Maximum Displacement 0.104736 0.001800 NO RMS Displacement 0.027976 0.001200 NO Predicted change in Energy=-6.172897D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005418 -0.022060 -0.009371 2 6 0 0.000783 -0.031273 1.513882 3 7 0 1.335073 -0.013854 1.959523 4 6 0 2.264816 0.003513 0.904162 5 8 0 3.468173 0.055267 1.030522 6 6 0 1.496117 -0.006580 -0.411219 7 1 0 1.838266 -0.839020 -1.030302 8 6 0 1.593217 1.380866 -1.147714 9 1 0 2.587570 1.824988 -1.171153 10 8 0 0.695220 2.165534 -0.344700 11 6 0 -0.473255 1.363020 -0.584539 12 1 0 -1.348629 1.790778 -0.097595 13 6 0 -0.468428 1.227949 -2.103668 14 1 0 -1.341467 1.059869 -2.723567 15 6 0 0.820882 1.238637 -2.454858 16 1 0 1.261444 1.081563 -3.432582 17 6 0 1.705753 0.036604 3.341856 18 6 0 2.622482 0.996821 3.778940 19 6 0 2.983877 1.037259 5.125483 20 6 0 2.425129 0.134535 6.033052 21 6 0 1.504205 -0.816825 5.588916 22 6 0 1.145634 -0.873895 4.242094 23 1 0 0.428793 -1.608385 3.892005 24 1 0 1.064393 -1.520912 6.289941 25 1 0 2.705791 0.172730 7.082214 26 1 0 3.700384 1.780334 5.464656 27 1 0 3.052150 1.695055 3.069461 28 8 0 -0.977011 -0.041730 2.228214 29 1 0 -0.585943 -0.860616 -0.384161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523288 0.000000 3 N 2.375835 1.406851 0.000000 4 C 2.437227 2.344955 1.406595 0.000000 5 O 3.616356 3.501988 2.327646 1.211080 0.000000 6 C 1.543990 2.437754 2.376217 1.523558 2.443655 7 H 2.251456 3.240628 3.142157 2.152663 2.775489 8 C 2.405230 3.407943 3.415671 2.560926 3.165026 9 H 3.380657 4.164923 3.840732 2.780086 2.958843 10 O 2.318155 2.960157 3.235520 2.949173 3.746162 11 C 1.574291 2.563617 3.411464 3.400224 4.455727 12 H 2.264422 2.781661 3.832843 4.153892 5.242731 13 C 2.484578 3.859075 4.615648 4.244632 5.166735 14 H 3.217379 4.576920 5.499825 5.223177 6.183450 15 C 2.869625 4.246896 4.617346 3.859209 4.533916 16 H 3.809719 5.224479 5.502741 4.579989 5.083526 17 C 3.758365 2.500604 1.432060 2.501199 2.906671 18 C 4.715765 3.613969 2.447277 3.062504 3.025809 19 C 6.029934 4.804610 3.721116 4.405137 4.238816 20 C 6.510792 5.131067 4.219465 5.133067 5.110727 21 C 5.849686 4.413986 3.721003 4.816471 5.039510 22 C 4.483377 3.076336 2.446567 3.628250 4.070838 23 H 4.232778 2.885472 2.664275 3.859586 4.493735 24 H 6.561198 5.114786 4.593148 5.724639 5.993662 25 H 7.590820 6.193950 5.306190 6.196081 6.100656 26 H 6.845902 5.707678 4.593448 5.100593 4.763541 27 H 4.659428 3.835476 2.664711 2.858273 2.649387 28 O 2.443837 1.210975 2.327811 3.502085 4.604730 29 H 1.092406 2.152817 3.146452 3.245508 4.390448 6 7 8 9 10 6 C 0.000000 7 H 1.092376 0.000000 8 C 1.573805 2.236455 0.000000 9 H 2.263496 2.770963 1.089281 0.000000 10 O 2.316018 3.286936 1.437683 2.092841 0.000000 11 C 2.405051 3.223479 2.141913 3.150585 1.437667 12 H 3.379561 4.235809 3.150434 4.080118 2.092564 13 C 2.871912 3.278004 2.277632 3.250410 2.308053 14 H 3.812630 4.072300 3.346449 4.293336 3.321084 15 C 2.486557 2.716816 1.524912 2.261171 2.308180 16 H 3.219901 3.129267 2.328149 2.724950 3.321237 17 C 3.759174 4.460946 4.687851 4.933880 4.375411 18 C 4.453419 5.207121 5.047652 5.019014 4.699429 19 C 5.827358 6.536554 6.434672 6.358082 6.036047 20 C 6.512420 7.154243 7.335450 7.401662 6.913267 21 C 6.054600 6.627679 7.086603 7.338350 6.690046 22 C 4.746409 5.317811 5.859549 6.218231 5.520841 23 H 4.714096 5.177610 5.974134 6.487214 5.680063 24 H 6.883686 7.392550 8.001167 8.317634 7.598989 25 H 7.592562 8.221262 8.392207 8.417957 7.948127 26 H 6.525164 7.246584 6.951487 6.728619 6.551947 27 H 4.175156 4.970221 4.473451 4.267965 4.175280 28 O 3.617209 4.379427 4.475124 5.267501 3.779981 29 H 2.250574 2.508935 3.218073 4.231196 3.286414 11 12 13 14 15 11 C 0.000000 12 H 1.089206 0.000000 13 C 1.525130 2.261827 0.000000 14 H 2.328333 2.725805 1.083847 0.000000 15 C 2.277797 3.250897 1.336326 2.186302 0.000000 16 H 3.346603 4.293904 2.186298 2.697836 1.083841 17 C 4.682311 4.923028 5.983318 6.864545 5.985798 18 C 5.362614 5.606033 6.649226 7.615737 6.493417 19 C 6.682981 6.827807 8.013451 8.961959 7.885472 20 C 7.328187 7.387099 8.704851 9.577154 8.708460 21 C 6.839124 6.875657 8.200501 8.984275 8.330315 22 C 5.560663 5.670514 6.876891 7.644969 7.029753 23 H 5.448154 5.534478 6.693122 7.349775 6.967205 24 H 7.611826 7.588846 8.964287 9.679459 9.173108 25 H 8.384642 8.402741 9.775969 10.645218 9.779815 26 H 7.361126 7.512075 8.658155 9.642942 8.444150 27 H 5.088265 5.422753 6.274863 7.298390 5.975364 28 O 3.184127 2.984220 4.542679 5.085910 5.177153 29 H 2.235488 2.773752 2.707880 3.119599 3.267079 16 17 18 19 20 16 H 0.000000 17 C 6.868942 0.000000 18 C 7.339322 1.397659 0.000000 19 C 8.729790 2.411688 1.394784 0.000000 20 C 9.583802 2.787406 2.421468 1.396707 0.000000 21 C 9.222268 2.412102 2.795687 2.416987 1.396583 22 C 7.920725 1.397558 2.427997 2.795000 2.421068 23 H 7.847211 2.153899 3.407661 3.879350 3.406936 24 H 10.066735 3.395350 3.882235 3.403619 2.158263 25 H 10.652373 3.874130 3.405538 2.157206 1.086724 26 H 9.251895 3.394912 2.148815 1.086545 2.158240 27 H 6.771969 2.153473 1.084207 2.159765 3.407529 28 O 6.190079 2.905780 4.054588 5.024642 5.107096 29 H 4.059282 4.465432 5.574538 6.833866 7.158038 21 22 23 24 25 21 C 0.000000 22 C 1.394904 0.000000 23 H 2.159302 1.084389 0.000000 24 H 1.086559 2.149164 2.482284 0.000000 25 H 2.157074 3.405260 4.305174 2.488033 0.000000 26 H 3.403509 3.881538 4.965879 4.304389 2.487991 27 H 3.879861 3.407253 4.297825 4.966398 4.305767 28 O 4.248709 3.042012 2.683076 4.780475 6.096749 29 H 6.328371 4.939714 4.458077 6.906753 8.224967 26 27 28 29 26 H 0.000000 27 H 2.482829 0.000000 28 O 5.972646 4.467466 0.000000 29 H 7.717246 5.629803 2.765504 0.000000 Stoichiometry C14H11NO3 Framework group C1[X(C14H11NO3)] Deg. of freedom 81 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 1.729178 0.952602 -0.520123 2 6 0 0.275273 1.267458 -0.192354 3 7 0 -0.481686 0.095361 -0.372435 4 6 0 0.295110 -0.998971 -0.793785 5 8 0 -0.118752 -2.121364 -0.982640 6 6 0 1.741404 -0.537779 -0.923262 7 1 0 2.110764 -0.763984 -1.926103 8 6 0 2.645892 -1.147355 0.211278 9 1 0 2.491300 -2.207440 0.408392 10 8 0 2.232599 -0.347353 1.332044 11 6 0 2.623696 0.918951 0.774905 12 1 0 2.448196 1.728668 1.481961 13 6 0 4.050111 0.643133 0.310918 14 1 0 4.833163 1.385341 0.207572 15 6 0 4.063710 -0.645917 -0.041123 16 1 0 4.860654 -1.217081 -0.503036 17 6 0 -1.885499 0.012106 -0.101928 18 6 0 -2.376004 -1.018993 0.704106 19 6 0 -3.744969 -1.098069 0.959261 20 6 0 -4.617989 -0.147746 0.424925 21 6 0 -4.118258 0.883524 -0.373320 22 6 0 -2.752446 0.964306 -0.644963 23 1 0 -2.358299 1.764548 -1.261534 24 1 0 -4.791643 1.627133 -0.790701 25 1 0 -5.683300 -0.210270 0.630286 26 1 0 -4.127217 -1.902486 1.581659 27 1 0 -1.692961 -1.753194 1.116304 28 8 0 -0.162922 2.336275 0.171067 29 1 0 2.098481 1.657268 -1.268730 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1621586 0.2784050 0.2506111 Standard basis: 6-31G(d) (6D, 7F) There are 292 symmetry adapted cartesian basis functions of A symmetry. There are 292 symmetry adapted basis functions of A symmetry. 292 basis functions, 548 primitive gaussians, 292 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1290.1888516417 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 292 RedAO= T EigKep= 4.64D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Initial guess from the checkpoint file: "/scratch/webmo-1704971/128781/Gau-185274.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002720 0.000406 0.000048 Ang= -0.32 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -820.512646633 A.U. after 12 cycles NFock= 12 Conv=0.62D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004125 -0.000670750 -0.000093674 2 6 0.000967956 0.000109929 -0.001103891 3 7 0.000361804 -0.000850878 0.000862564 4 6 -0.001757738 0.003162475 -0.000414848 5 8 0.000685654 -0.000870470 -0.000012000 6 6 0.000041717 -0.001319902 -0.000005096 7 1 -0.000253196 0.000044009 -0.000095678 8 6 0.000423686 0.000709012 0.000191322 9 1 0.000079070 -0.000162174 0.000031101 10 8 -0.000293526 -0.000897505 -0.001155266 11 6 -0.000146853 0.000606813 0.000293511 12 1 -0.000075812 -0.000135247 0.000034752 13 6 0.000027656 0.000124261 0.000357415 14 1 0.000114897 0.000041217 0.000179219 15 6 0.000134633 0.000046555 0.000363608 16 1 -0.000010394 0.000030322 0.000213310 17 6 -0.000022876 -0.000018156 -0.000034060 18 6 0.000610512 0.000067175 0.000315232 19 6 -0.000519300 -0.000444834 -0.000150096 20 6 -0.000083038 -0.000016572 -0.000320543 21 6 0.000341143 0.000402218 -0.000396740 22 6 -0.000346019 0.000069536 0.000532299 23 1 0.000226227 0.000260461 0.000133770 24 1 0.000039094 0.000099120 -0.000110050 25 1 -0.000040981 -0.000010832 -0.000150905 26 1 -0.000097722 -0.000100616 -0.000070580 27 1 -0.000142513 -0.000297048 0.000316208 28 8 -0.000350331 -0.000062963 0.000310869 29 1 0.000090375 0.000084843 -0.000021752 ------------------------------------------------------------------- Cartesian Forces: Max 0.003162475 RMS 0.000556926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000686514 RMS 0.000224023 Search for a local minimum. Step number 2 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.89D-04 DEPred=-6.17D-04 R= 9.54D-01 TightC=F SS= 1.41D+00 RLast= 1.21D-01 DXNew= 5.0454D-01 3.6242D-01 Trust test= 9.54D-01 RLast= 1.21D-01 DXMaxT set to 3.62D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00477 0.00912 0.01005 0.01116 0.01170 Eigenvalues --- 0.01219 0.01571 0.01642 0.01920 0.02032 Eigenvalues --- 0.02201 0.02208 0.02212 0.02212 0.02216 Eigenvalues --- 0.02218 0.02221 0.02222 0.02927 0.03154 Eigenvalues --- 0.04210 0.04334 0.04551 0.05052 0.05143 Eigenvalues --- 0.05616 0.06808 0.07677 0.07955 0.08593 Eigenvalues --- 0.11428 0.12122 0.13547 0.15773 0.15895 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16002 Eigenvalues --- 0.16908 0.20788 0.21963 0.21991 0.22000 Eigenvalues --- 0.23496 0.24932 0.24965 0.24995 0.24999 Eigenvalues --- 0.25190 0.25991 0.26946 0.29281 0.29436 Eigenvalues --- 0.30599 0.33037 0.33404 0.34971 0.35005 Eigenvalues --- 0.35302 0.35342 0.35601 0.35613 0.35645 Eigenvalues --- 0.35836 0.35901 0.35952 0.36488 0.40767 Eigenvalues --- 0.41072 0.42761 0.42839 0.43927 0.47074 Eigenvalues --- 0.47213 0.47224 0.49682 0.53158 0.99564 Eigenvalues --- 1.02249 RFO step: Lambda=-1.89175774D-04 EMin= 4.77122011D-03 Quartic linear search produced a step of -0.02927. Iteration 1 RMS(Cart)= 0.02143336 RMS(Int)= 0.00014851 Iteration 2 RMS(Cart)= 0.00028833 RMS(Int)= 0.00006048 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00006048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87860 -0.00028 -0.00025 0.00086 0.00054 2.87914 R2 2.91772 -0.00044 -0.00017 -0.00024 -0.00042 2.91730 R3 2.97498 0.00011 -0.00020 0.00171 0.00150 2.97648 R4 2.06435 -0.00011 -0.00021 0.00101 0.00080 2.06515 R5 2.65856 -0.00007 -0.00019 0.00092 0.00070 2.65927 R6 2.28841 0.00047 -0.00032 0.00245 0.00213 2.29054 R7 2.65808 -0.00006 -0.00019 0.00084 0.00071 2.65879 R8 2.70620 0.00005 -0.00003 0.00032 0.00029 2.70649 R9 2.28861 0.00064 -0.00032 0.00263 0.00231 2.29092 R10 2.87911 -0.00026 -0.00024 0.00070 0.00052 2.87963 R11 2.06429 -0.00006 -0.00021 0.00115 0.00094 2.06523 R12 2.97406 0.00003 -0.00021 0.00131 0.00112 2.97518 R13 2.05844 0.00001 -0.00021 0.00133 0.00112 2.05956 R14 2.71683 -0.00047 -0.00002 -0.00103 -0.00106 2.71576 R15 2.88167 -0.00051 -0.00022 -0.00004 -0.00026 2.88141 R16 2.71680 -0.00041 -0.00002 -0.00093 -0.00095 2.71584 R17 2.05830 0.00002 -0.00021 0.00138 0.00117 2.05947 R18 2.88208 -0.00053 -0.00022 -0.00035 -0.00058 2.88150 R19 2.04817 -0.00020 -0.00019 0.00067 0.00048 2.04865 R20 2.52529 0.00015 -0.00033 0.00243 0.00210 2.52739 R21 2.04816 -0.00020 -0.00019 0.00067 0.00048 2.04864 R22 2.64119 -0.00007 -0.00033 0.00199 0.00166 2.64285 R23 2.64100 -0.00012 -0.00033 0.00187 0.00154 2.64254 R24 2.63576 -0.00062 -0.00030 0.00062 0.00032 2.63608 R25 2.04886 -0.00045 -0.00017 -0.00018 -0.00035 2.04851 R26 2.63939 -0.00066 -0.00031 0.00056 0.00025 2.63964 R27 2.05327 -0.00016 -0.00019 0.00075 0.00056 2.05384 R28 2.63916 -0.00068 -0.00031 0.00052 0.00021 2.63937 R29 2.05361 -0.00016 -0.00019 0.00076 0.00057 2.05418 R30 2.63599 -0.00063 -0.00030 0.00059 0.00029 2.63628 R31 2.05330 -0.00015 -0.00019 0.00076 0.00058 2.05387 R32 2.04920 -0.00037 -0.00017 0.00004 -0.00012 2.04908 A1 1.83719 -0.00011 -0.00004 -0.00034 -0.00040 1.83679 A2 1.94952 -0.00015 0.00013 -0.00127 -0.00115 1.94837 A3 1.91430 0.00010 -0.00007 0.00072 0.00066 1.91496 A4 1.76160 0.00003 0.00007 0.00035 0.00043 1.76203 A5 2.02757 -0.00001 -0.00002 -0.00027 -0.00028 2.02729 A6 1.96646 0.00010 -0.00005 0.00063 0.00058 1.96703 A7 1.88999 0.00045 0.00011 0.00135 0.00136 1.89134 A8 2.20480 -0.00017 -0.00004 -0.00053 -0.00057 2.20423 A9 2.18836 -0.00028 -0.00007 -0.00069 -0.00077 2.18759 A10 1.97076 -0.00069 -0.00014 -0.00215 -0.00224 1.96852 A11 2.15519 0.00014 0.00007 0.00025 0.00029 2.15548 A12 2.15641 0.00055 0.00008 0.00173 0.00179 2.15820 A13 2.18832 -0.00012 -0.00007 0.00063 0.00004 2.18836 A14 1.89041 0.00043 0.00011 0.00141 0.00120 1.89160 A15 2.20395 -0.00029 -0.00003 -0.00039 -0.00093 2.20302 A16 1.83640 -0.00009 -0.00004 -0.00038 -0.00039 1.83600 A17 2.02892 -0.00010 -0.00003 -0.00072 -0.00074 2.02818 A18 1.76217 0.00015 0.00007 0.00031 0.00035 1.76251 A19 1.91379 0.00030 -0.00007 0.00430 0.00422 1.91801 A20 1.94664 -0.00037 0.00013 -0.00592 -0.00578 1.94086 A21 1.96847 0.00005 -0.00004 0.00153 0.00149 1.96996 A22 2.01068 0.00002 0.00012 -0.00138 -0.00126 2.00941 A23 1.75304 -0.00010 0.00001 -0.00095 -0.00093 1.75211 A24 1.86259 -0.00007 -0.00012 0.00118 0.00106 1.86365 A25 1.93871 0.00022 0.00015 0.00077 0.00092 1.93963 A26 2.07365 0.00012 -0.00002 0.00136 0.00134 2.07499 A27 1.78578 -0.00025 -0.00017 -0.00137 -0.00153 1.78425 A28 1.68084 0.00042 0.00010 0.00207 0.00217 1.68301 A29 1.75488 -0.00009 0.00002 0.00117 0.00118 1.75606 A30 2.01147 0.00002 0.00012 -0.00069 -0.00056 2.01091 A31 1.85984 -0.00002 -0.00013 -0.00067 -0.00080 1.85904 A32 1.93842 0.00020 0.00015 0.00112 0.00127 1.93969 A33 1.78547 -0.00025 -0.00017 -0.00197 -0.00213 1.78334 A34 2.07445 0.00008 -0.00002 0.00095 0.00093 2.07538 A35 2.19060 -0.00010 -0.00003 -0.00062 -0.00064 2.18996 A36 1.83808 0.00003 0.00011 -0.00027 -0.00017 1.83791 A37 2.24989 0.00007 -0.00006 0.00059 0.00053 2.25043 A38 1.83810 0.00006 0.00011 0.00026 0.00037 1.83847 A39 2.19064 -0.00011 -0.00003 -0.00069 -0.00072 2.18993 A40 2.24990 0.00005 -0.00006 0.00051 0.00045 2.25035 A41 2.08961 0.00030 0.00001 0.00097 0.00099 2.09059 A42 2.08873 -0.00007 0.00001 -0.00041 -0.00040 2.08833 A43 2.10484 -0.00023 -0.00002 -0.00057 -0.00059 2.10425 A44 2.08492 -0.00005 0.00002 -0.00024 -0.00022 2.08470 A45 2.09178 0.00006 0.00003 0.00005 0.00008 2.09186 A46 2.10643 -0.00001 -0.00005 0.00019 0.00014 2.10657 A47 2.10009 0.00018 -0.00001 0.00071 0.00070 2.10080 A48 2.08524 -0.00011 0.00002 -0.00058 -0.00056 2.08468 A49 2.09784 -0.00007 -0.00001 -0.00013 -0.00014 2.09770 A50 2.09143 -0.00004 -0.00000 -0.00042 -0.00042 2.09101 A51 2.09589 0.00002 0.00000 0.00024 0.00024 2.09613 A52 2.09586 0.00002 0.00000 0.00019 0.00019 2.09605 A53 2.09952 0.00014 -0.00001 0.00056 0.00055 2.10007 A54 2.09804 -0.00005 -0.00001 -0.00006 -0.00007 2.09797 A55 2.08562 -0.00009 0.00002 -0.00049 -0.00047 2.08514 A56 2.08549 0.00000 0.00002 -0.00004 -0.00001 2.08548 A57 2.09238 0.00001 0.00003 -0.00015 -0.00012 2.09226 A58 2.10523 -0.00001 -0.00005 0.00018 0.00014 2.10537 D1 0.00630 -0.00001 -0.00002 -0.00464 -0.00468 0.00162 D2 3.13912 0.00009 0.00011 0.01147 0.01157 -3.13249 D3 -1.89041 0.00006 -0.00014 -0.00433 -0.00448 -1.89489 D4 1.24241 0.00017 -0.00000 0.01177 0.01177 1.25418 D5 2.19970 -0.00003 -0.00011 -0.00476 -0.00488 2.19482 D6 -0.95066 0.00007 0.00002 0.01135 0.01137 -0.93929 D7 -0.00767 -0.00018 -0.00002 -0.01068 -0.01070 -0.01837 D8 2.11319 0.00008 -0.00016 -0.00592 -0.00607 2.10712 D9 -2.03426 0.00020 -0.00018 -0.00420 -0.00438 -2.03864 D10 2.02212 -0.00036 0.00013 -0.01205 -0.01192 2.01020 D11 -2.14020 -0.00010 -0.00001 -0.00728 -0.00730 -2.14749 D12 -0.00447 0.00001 -0.00003 -0.00556 -0.00560 -0.01007 D13 -2.12894 -0.00023 0.00011 -0.01117 -0.01106 -2.14000 D14 -0.00807 0.00003 -0.00003 -0.00641 -0.00643 -0.01451 D15 2.12766 0.00015 -0.00005 -0.00469 -0.00474 2.12292 D16 1.31779 0.00008 0.00017 0.00560 0.00575 1.32354 D17 -0.76739 -0.00011 -0.00008 0.00382 0.00372 -0.76367 D18 -3.10931 -0.00022 -0.00004 0.00372 0.00366 -3.10565 D19 -0.62711 0.00024 0.00013 0.00627 0.00641 -0.62070 D20 -2.71229 0.00005 -0.00012 0.00449 0.00438 -2.70791 D21 1.22898 -0.00006 -0.00008 0.00438 0.00432 1.23329 D22 -2.80137 0.00018 0.00013 0.00605 0.00617 -2.79520 D23 1.39664 -0.00001 -0.00012 0.00427 0.00414 1.40078 D24 -0.94529 -0.00012 -0.00008 0.00416 0.00408 -0.94121 D25 -0.00229 0.00023 0.00007 0.02023 0.02029 0.01800 D26 3.09707 0.00019 0.00026 0.01619 0.01645 3.11352 D27 -3.13522 0.00013 -0.00006 0.00431 0.00423 -3.13098 D28 -0.03586 0.00009 0.00012 0.00027 0.00040 -0.03546 D29 3.10615 0.00029 0.00075 0.02519 0.02598 3.13213 D30 -0.00284 -0.00035 -0.00008 -0.02738 -0.02746 -0.03030 D31 0.00683 0.00034 0.00056 0.02928 0.02986 0.03669 D32 -3.10216 -0.00030 -0.00027 -0.02330 -0.02357 -3.12574 D33 -2.25196 -0.00037 0.00122 -0.03682 -0.03560 -2.28756 D34 0.88793 -0.00039 0.00121 -0.03781 -0.03661 0.85132 D35 0.84295 -0.00045 0.00142 -0.04138 -0.03995 0.80300 D36 -2.30035 -0.00047 0.00141 -0.04237 -0.04096 -2.34131 D37 0.00661 0.00032 0.00006 0.02262 0.02271 0.02932 D38 -2.18762 0.00032 0.00017 0.02119 0.02136 -2.16627 D39 1.90235 0.00029 0.00018 0.02030 0.02049 1.92284 D40 -3.10202 -0.00033 -0.00078 -0.03057 -0.03132 -3.13334 D41 0.98693 -0.00034 -0.00067 -0.03200 -0.03267 0.95426 D42 -1.20628 -0.00036 -0.00066 -0.03290 -0.03354 -1.23982 D43 2.71872 -0.00004 0.00017 0.00297 0.00315 2.72187 D44 0.63476 -0.00025 -0.00008 0.00331 0.00324 0.63800 D45 -1.22177 0.00008 0.00013 0.00481 0.00494 -1.21683 D46 0.77549 0.00012 0.00013 0.00539 0.00551 0.78100 D47 -1.30848 -0.00009 -0.00012 0.00574 0.00560 -1.30288 D48 3.11818 0.00023 0.00009 0.00723 0.00730 3.12549 D49 -1.38716 -0.00004 0.00016 0.00311 0.00327 -1.38390 D50 2.81206 -0.00024 -0.00009 0.00345 0.00336 2.81541 D51 0.95553 0.00008 0.00012 0.00494 0.00506 0.96059 D52 -1.05269 0.00022 0.00017 -0.00006 0.00011 -1.05258 D53 3.09508 0.00015 -0.00005 0.00174 0.00169 3.09677 D54 0.86464 0.00005 0.00000 0.00054 0.00054 0.86518 D55 1.27921 -0.00010 -0.00006 0.00142 0.00136 1.28057 D56 -1.76751 -0.00011 -0.00023 0.00049 0.00026 -1.76725 D57 -2.69541 -0.00003 -0.00003 0.00185 0.00182 -2.69358 D58 0.54106 -0.00004 -0.00020 0.00092 0.00072 0.54178 D59 -0.55387 0.00012 0.00003 0.00259 0.00262 -0.55125 D60 2.68260 0.00012 -0.00015 0.00167 0.00152 2.68412 D61 1.05007 -0.00019 -0.00019 -0.00332 -0.00352 1.04656 D62 -3.09585 -0.00013 0.00003 -0.00293 -0.00290 -3.09875 D63 -0.86481 -0.00008 -0.00001 -0.00242 -0.00244 -0.86724 D64 1.76670 0.00009 0.00024 -0.00065 -0.00041 1.76629 D65 -1.27941 0.00010 0.00008 0.00237 0.00246 -1.27695 D66 -2.68237 -0.00010 0.00016 -0.00030 -0.00015 -2.68252 D67 0.55471 -0.00009 0.00000 0.00272 0.00272 0.55743 D68 -0.54097 0.00001 0.00021 0.00017 0.00038 -0.54059 D69 2.69611 0.00002 0.00006 0.00319 0.00325 2.69936 D70 -0.00050 -0.00003 -0.00002 -0.00311 -0.00313 -0.00363 D71 3.04183 -0.00003 0.00017 -0.00223 -0.00206 3.03977 D72 -3.04219 -0.00000 -0.00018 0.00014 -0.00004 -3.04223 D73 0.00014 -0.00001 0.00000 0.00103 0.00103 0.00117 D74 -3.13684 -0.00003 -0.00007 -0.00087 -0.00094 -3.13778 D75 -0.00542 -0.00003 -0.00002 -0.00105 -0.00107 -0.00649 D76 0.00648 -0.00001 -0.00006 0.00013 0.00007 0.00655 D77 3.13790 -0.00000 -0.00001 -0.00005 -0.00005 3.13785 D78 -3.13585 0.00000 -0.00005 0.00060 0.00054 -3.13530 D79 -0.00779 0.00000 -0.00003 0.00044 0.00041 -0.00738 D80 0.00402 -0.00002 -0.00007 -0.00040 -0.00047 0.00356 D81 3.13208 -0.00002 -0.00004 -0.00056 -0.00060 3.13148 D82 -0.01081 0.00002 0.00012 0.00024 0.00036 -0.01045 D83 3.13614 0.00000 0.00005 -0.00014 -0.00009 3.13605 D84 3.14104 0.00002 0.00007 0.00042 0.00049 3.14153 D85 0.00481 0.00000 -0.00000 0.00004 0.00003 0.00484 D86 0.00464 -0.00002 -0.00006 -0.00034 -0.00040 0.00424 D87 -3.13630 -0.00001 -0.00006 -0.00016 -0.00022 -3.13652 D88 3.14083 0.00000 0.00001 0.00005 0.00006 3.14089 D89 -0.00011 0.00001 0.00002 0.00022 0.00024 0.00013 D90 0.00600 -0.00001 -0.00006 0.00007 0.00001 0.00601 D91 -3.13969 0.00002 0.00002 0.00058 0.00060 -3.13909 D92 -3.13625 -0.00001 -0.00007 -0.00010 -0.00017 -3.13642 D93 0.00124 0.00001 0.00002 0.00041 0.00043 0.00167 D94 -0.01028 0.00002 0.00013 0.00030 0.00042 -0.00986 D95 -3.13823 0.00002 0.00010 0.00046 0.00056 -3.13767 D96 3.13539 0.00000 0.00004 -0.00021 -0.00017 3.13522 D97 0.00743 0.00000 0.00002 -0.00005 -0.00003 0.00740 Item Value Threshold Converged? Maximum Force 0.000687 0.000450 NO RMS Force 0.000224 0.000300 YES Maximum Displacement 0.087897 0.001800 NO RMS Displacement 0.021370 0.001200 NO Predicted change in Energy=-9.679686D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014082 -0.023982 -0.009926 2 6 0 0.008855 -0.026141 1.513637 3 7 0 1.342517 0.003917 1.961652 4 6 0 2.271202 0.050027 0.905725 5 8 0 3.476193 0.091669 1.031976 6 6 0 1.504602 0.008402 -0.410579 7 1 0 1.858553 -0.826272 -1.020835 8 6 0 1.583918 1.390893 -1.159681 9 1 0 2.573900 1.845816 -1.188080 10 8 0 0.678166 2.170487 -0.361456 11 6 0 -0.481945 1.353675 -0.590364 12 1 0 -1.360952 1.773819 -0.101955 13 6 0 -0.479977 1.210356 -2.108436 14 1 0 -1.353429 1.028813 -2.724388 15 6 0 0.809386 1.230285 -2.463231 16 1 0 1.249530 1.070005 -3.440904 17 6 0 1.710976 0.044070 3.345073 18 6 0 2.647335 0.983932 3.787566 19 6 0 3.004490 1.013797 5.135691 20 6 0 2.423616 0.121646 6.040020 21 6 0 1.483755 -0.808739 5.590806 22 6 0 1.127995 -0.855849 4.242696 23 1 0 0.396230 -1.573716 3.889218 24 1 0 1.026001 -1.504392 6.289233 25 1 0 2.701634 0.151871 7.090457 26 1 0 3.736026 1.740779 5.478589 27 1 0 3.094689 1.673820 3.081143 28 8 0 -0.970103 -0.056908 2.227703 29 1 0 -0.566407 -0.871910 -0.381852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523573 0.000000 3 N 2.377527 1.407223 0.000000 4 C 2.436900 2.343838 1.406970 0.000000 5 O 3.617339 3.502615 2.329070 1.212302 0.000000 6 C 1.543768 2.437429 2.377766 1.523832 2.444395 7 H 2.251151 3.238076 3.138588 2.156342 2.770091 8 C 2.405866 3.411076 3.424135 2.556597 3.173649 9 H 3.381843 4.169287 3.850936 2.774979 2.969817 10 O 2.319542 2.964646 3.245338 2.939365 3.753944 11 C 1.575084 2.563513 3.415157 3.393759 4.459989 12 H 2.265232 2.779633 3.834028 4.144806 5.245321 13 C 2.484236 3.858405 4.619805 4.242702 5.173483 14 H 3.216640 4.574888 5.502500 5.222423 6.189811 15 C 2.867821 4.246755 4.622531 3.857432 4.541451 16 H 3.807197 5.223819 5.507522 4.580104 5.091347 17 C 3.760332 2.501261 1.432211 2.502860 2.910099 18 C 4.729783 3.626648 2.448865 3.052648 3.012709 19 C 6.041266 4.813999 3.722437 4.399906 4.232411 20 C 6.513747 5.132354 4.220867 5.137056 5.117550 21 C 5.843285 4.405803 3.721709 4.827788 5.056033 22 C 4.474103 3.064091 2.447116 3.641827 4.089076 23 H 4.213198 2.861544 2.664563 3.879858 4.519238 24 H 6.549427 5.101581 4.593815 5.740113 6.015779 25 H 7.594030 6.195456 5.307893 6.200528 6.108089 26 H 6.862291 5.721421 4.595044 5.090721 4.749678 27 H 4.682667 3.856075 2.666823 2.836773 2.616836 28 O 2.444726 1.212103 2.328668 3.502159 4.606667 29 H 1.092831 2.153864 3.146915 3.249592 4.389761 6 7 8 9 10 6 C 0.000000 7 H 1.092874 0.000000 8 C 1.574398 2.238421 0.000000 9 H 2.263625 2.771236 1.089874 0.000000 10 O 2.315172 3.287653 1.437121 2.093449 0.000000 11 C 2.405921 3.227291 2.143198 3.152405 1.437163 12 H 3.379844 4.239106 3.152407 4.082635 2.093486 13 C 2.875060 3.286252 2.278682 3.252235 2.305446 14 H 3.816189 4.081699 3.347748 4.295539 3.318771 15 C 2.487911 2.722258 1.524774 2.262388 2.306220 16 H 3.221014 3.134248 2.327823 2.725995 3.319716 17 C 3.761487 4.454259 4.703498 4.953828 4.396215 18 C 4.458914 5.198051 5.076586 5.050276 4.743408 19 C 5.832803 6.527008 6.464668 6.392789 6.080160 20 C 6.516720 7.146573 7.358789 7.432414 6.944296 21 C 6.056795 6.622278 7.100527 7.361275 6.704788 22 C 4.747813 5.314070 5.868679 6.235621 5.528044 23 H 4.713793 5.177420 5.974186 6.497262 5.671576 24 H 6.885135 7.388510 8.011259 8.338471 7.606404 25 H 7.597302 8.213440 8.417199 8.451032 7.981243 26 H 6.531668 7.235825 6.987175 6.768016 6.606155 27 H 4.182597 4.960314 4.510772 4.304308 4.235299 28 O 3.617867 4.375638 4.482580 5.277110 3.792337 29 H 2.250523 2.508149 3.217017 4.230552 3.287181 11 12 13 14 15 11 C 0.000000 12 H 1.089824 0.000000 13 C 1.524824 2.262647 0.000000 14 H 2.327892 2.726214 1.084100 0.000000 15 C 2.278243 3.252909 1.337435 2.187822 0.000000 16 H 3.347246 4.296341 2.187776 2.700091 1.084095 17 C 4.691656 4.930596 5.991766 6.870128 5.996362 18 C 5.394013 5.640803 6.677888 7.642884 6.520061 19 C 6.712559 6.860587 8.040990 8.987354 7.912582 20 C 7.343172 7.401114 8.718570 9.586651 8.725829 21 C 6.837168 6.868005 8.198250 8.976005 8.335460 22 C 5.552691 5.655617 6.869618 7.632147 7.030143 23 H 5.422865 5.497558 6.670131 7.319444 6.956057 24 H 7.600743 7.569114 8.953137 9.660444 9.172295 25 H 8.400864 8.418201 9.790948 10.655691 9.798802 26 H 7.400900 7.557959 8.695917 9.679788 8.479288 27 H 5.135637 5.476755 6.318605 7.342069 6.013270 28 O 3.188972 2.988583 4.544038 5.084184 5.179604 29 H 2.236927 2.776603 2.706362 3.117632 3.262540 16 17 18 19 20 16 H 0.000000 17 C 6.878587 0.000000 18 C 7.362882 1.398538 0.000000 19 C 8.754486 2.412439 1.394953 0.000000 20 C 9.600301 2.788658 2.422217 1.396839 0.000000 21 C 9.228018 2.412929 2.796295 2.416900 1.396692 22 C 7.922208 1.398373 2.429060 2.795398 2.421674 23 H 7.838882 2.154503 3.408720 3.879683 3.407417 24 H 10.067425 3.396321 3.883145 3.403874 2.158573 25 H 10.670573 3.875683 3.406518 2.157718 1.087026 26 H 9.283854 3.395812 2.148866 1.086843 2.158522 27 H 6.804873 2.154160 1.084022 2.159846 3.408010 28 O 6.191107 2.906355 4.074601 5.039861 5.107149 29 H 4.052957 4.462675 5.581786 6.837432 7.153169 21 22 23 24 25 21 C 0.000000 22 C 1.395057 0.000000 23 H 2.159467 1.084324 0.000000 24 H 1.086863 2.149261 2.482234 0.000000 25 H 2.157535 3.406110 4.305864 2.488557 0.000000 26 H 3.403728 3.882234 4.966510 4.304941 2.488517 27 H 3.880286 3.408272 4.298972 4.967126 4.306439 28 O 4.230500 3.016707 2.632149 4.751386 6.096853 29 H 6.315045 4.925210 4.434100 6.887610 8.219709 26 27 28 29 26 H 0.000000 27 H 2.482649 0.000000 28 O 5.995631 4.499590 0.000000 29 H 7.725403 5.645946 2.763508 0.000000 Stoichiometry C14H11NO3 Framework group C1[X(C14H11NO3)] Deg. of freedom 81 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 1.727076 0.946514 -0.522940 2 6 0 0.274425 1.260199 -0.187260 3 7 0 -0.483676 0.087189 -0.359323 4 6 0 0.297617 -1.013117 -0.757409 5 8 0 -0.119237 -2.133206 -0.960654 6 6 0 1.739595 -0.546457 -0.915499 7 1 0 2.097127 -0.777850 -1.921979 8 6 0 2.659038 -1.145754 0.213303 9 1 0 2.510997 -2.206250 0.416425 10 8 0 2.252044 -0.342003 1.332971 11 6 0 2.629566 0.924272 0.767761 12 1 0 2.453015 1.737182 1.471835 13 6 0 4.054154 0.654027 0.295954 14 1 0 4.832077 1.400704 0.183779 15 6 0 4.071505 -0.636936 -0.053113 16 1 0 4.867506 -1.205796 -0.520062 17 6 0 -1.889759 0.009315 -0.098376 18 6 0 -2.394768 -1.036323 0.681058 19 6 0 -3.766004 -1.107918 0.926982 20 6 0 -4.627667 -0.137382 0.410499 21 6 0 -4.113824 0.907636 -0.360639 22 6 0 -2.745757 0.982574 -0.623240 23 1 0 -2.341072 1.793700 -1.218273 24 1 0 -4.778079 1.667586 -0.763768 25 1 0 -5.694913 -0.194789 0.608780 26 1 0 -4.159056 -1.923428 1.528381 27 1 0 -1.721205 -1.786543 1.079286 28 8 0 -0.165559 2.334540 0.161164 29 1 0 2.090165 1.646596 -1.279466 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1653005 0.2778893 0.2493483 Standard basis: 6-31G(d) (6D, 7F) There are 292 symmetry adapted cartesian basis functions of A symmetry. There are 292 symmetry adapted basis functions of A symmetry. 292 basis functions, 548 primitive gaussians, 292 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1289.5397576875 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 292 RedAO= T EigKep= 4.65D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Initial guess from the checkpoint file: "/scratch/webmo-1704971/128781/Gau-185274.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000225 0.000058 0.000226 Ang= 0.04 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -820.512649866 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000097518 0.000372587 0.000436250 2 6 -0.000284339 -0.001819048 -0.000068847 3 7 0.000215012 0.001409960 0.000505522 4 6 0.000459719 -0.004560175 -0.000106334 5 8 -0.001408677 0.001764161 -0.000287983 6 6 -0.000144276 0.001403605 -0.000061765 7 1 0.000076264 0.000315085 0.000598260 8 6 -0.000093237 0.000183229 -0.000360175 9 1 -0.000351409 -0.000207673 -0.000055583 10 8 -0.000132243 -0.000450776 0.000051516 11 6 -0.000114445 0.000484935 -0.000235684 12 1 0.000315899 -0.000183578 -0.000195858 13 6 0.000838979 -0.000241171 -0.000209377 14 1 0.000341959 0.000043562 0.000176571 15 6 -0.000710342 0.000147466 0.000201684 16 1 -0.000197725 0.000076631 0.000320757 17 6 0.000104148 0.000418665 0.000288847 18 6 0.000138620 -0.000317080 0.000367259 19 6 -0.000420825 -0.000416132 -0.000189515 20 6 -0.000084373 0.000008897 -0.000297262 21 6 0.000341697 0.000383439 -0.000429953 22 6 -0.000059920 0.000183057 0.000258384 23 1 0.000320490 0.000336663 0.000278448 24 1 0.000141222 0.000207860 -0.000255699 25 1 -0.000096969 -0.000002068 -0.000358327 26 1 -0.000236438 -0.000221998 -0.000130859 27 1 -0.000103365 -0.000274715 0.000395555 28 8 0.000839804 0.000592821 -0.000900815 29 1 0.000207253 0.000361793 0.000264978 ------------------------------------------------------------------- Cartesian Forces: Max 0.004560175 RMS 0.000694685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001369611 RMS 0.000316789 Search for a local minimum. Step number 3 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.23D-06 DEPred=-9.68D-05 R= 3.34D-02 Trust test= 3.34D-02 RLast= 1.25D-01 DXMaxT set to 1.81D-01 ITU= -1 1 0 Eigenvalues --- 0.00476 0.00635 0.00957 0.01107 0.01168 Eigenvalues --- 0.01559 0.01643 0.01916 0.02033 0.02201 Eigenvalues --- 0.02208 0.02211 0.02212 0.02216 0.02218 Eigenvalues --- 0.02221 0.02222 0.02604 0.02935 0.03404 Eigenvalues --- 0.04211 0.04492 0.04556 0.05078 0.05197 Eigenvalues --- 0.05643 0.06841 0.07672 0.08033 0.08623 Eigenvalues --- 0.11558 0.12141 0.13535 0.15768 0.15901 Eigenvalues --- 0.15996 0.15999 0.16000 0.16000 0.16022 Eigenvalues --- 0.16902 0.20804 0.21937 0.21973 0.22003 Eigenvalues --- 0.23490 0.24823 0.24985 0.24988 0.25064 Eigenvalues --- 0.25116 0.25730 0.26951 0.29276 0.29388 Eigenvalues --- 0.30754 0.32700 0.33433 0.34973 0.35079 Eigenvalues --- 0.35341 0.35361 0.35602 0.35613 0.35646 Eigenvalues --- 0.35840 0.35893 0.35952 0.37047 0.40767 Eigenvalues --- 0.41108 0.42598 0.42840 0.43925 0.47073 Eigenvalues --- 0.47200 0.47222 0.51077 0.55205 1.00139 Eigenvalues --- 1.02245 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.82133439D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.89898 0.10102 Iteration 1 RMS(Cart)= 0.02048083 RMS(Int)= 0.00013808 Iteration 2 RMS(Cart)= 0.00024496 RMS(Int)= 0.00002123 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00002123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87914 -0.00061 -0.00005 -0.00036 -0.00043 2.87870 R2 2.91730 -0.00056 0.00004 -0.00089 -0.00085 2.91645 R3 2.97648 -0.00001 -0.00015 0.00101 0.00086 2.97733 R4 2.06515 -0.00048 -0.00008 0.00004 -0.00004 2.06511 R5 2.65927 -0.00008 -0.00007 0.00051 0.00043 2.65970 R6 2.29054 -0.00122 -0.00022 0.00104 0.00083 2.29137 R7 2.65879 -0.00030 -0.00007 0.00026 0.00019 2.65898 R8 2.70649 -0.00005 -0.00003 0.00014 0.00011 2.70660 R9 2.29092 -0.00137 -0.00023 0.00108 0.00084 2.29176 R10 2.87963 -0.00056 -0.00005 -0.00029 -0.00033 2.87930 R11 2.06523 -0.00055 -0.00010 0.00002 -0.00007 2.06516 R12 2.97518 0.00003 -0.00011 0.00109 0.00097 2.97615 R13 2.05956 -0.00040 -0.00011 0.00034 0.00023 2.05979 R14 2.71576 -0.00031 0.00011 -0.00085 -0.00074 2.71503 R15 2.88141 -0.00031 0.00003 -0.00066 -0.00063 2.88077 R16 2.71584 -0.00052 0.00010 -0.00101 -0.00091 2.71493 R17 2.05947 -0.00041 -0.00012 0.00036 0.00024 2.05971 R18 2.88150 -0.00019 0.00006 -0.00030 -0.00024 2.88126 R19 2.04865 -0.00038 -0.00005 -0.00002 -0.00007 2.04859 R20 2.52739 -0.00102 -0.00021 0.00061 0.00039 2.52778 R21 2.04864 -0.00038 -0.00005 -0.00001 -0.00006 2.04858 R22 2.64285 -0.00055 -0.00017 0.00081 0.00064 2.64349 R23 2.64254 -0.00056 -0.00016 0.00072 0.00056 2.64311 R24 2.63608 -0.00085 -0.00003 -0.00035 -0.00038 2.63570 R25 2.04851 -0.00048 0.00004 -0.00067 -0.00063 2.04787 R26 2.63964 -0.00091 -0.00003 -0.00046 -0.00048 2.63916 R27 2.05384 -0.00035 -0.00006 0.00007 0.00001 2.05384 R28 2.63937 -0.00088 -0.00002 -0.00045 -0.00047 2.63890 R29 2.05418 -0.00037 -0.00006 0.00004 -0.00002 2.05417 R30 2.63628 -0.00085 -0.00003 -0.00036 -0.00039 2.63589 R31 2.05387 -0.00036 -0.00006 0.00006 0.00000 2.05388 R32 2.04908 -0.00053 0.00001 -0.00061 -0.00060 2.04848 A1 1.83679 -0.00002 0.00004 -0.00019 -0.00015 1.83665 A2 1.94837 0.00007 0.00012 -0.00130 -0.00118 1.94719 A3 1.91496 0.00000 -0.00007 0.00055 0.00048 1.91544 A4 1.76203 -0.00000 -0.00004 -0.00018 -0.00022 1.76181 A5 2.02729 0.00003 0.00003 0.00053 0.00055 2.02784 A6 1.96703 -0.00008 -0.00006 0.00042 0.00036 1.96740 A7 1.89134 0.00029 -0.00014 0.00142 0.00123 1.89257 A8 2.20423 -0.00040 0.00006 -0.00111 -0.00113 2.20310 A9 2.18759 0.00011 0.00008 -0.00017 -0.00017 2.18742 A10 1.96852 -0.00055 0.00023 -0.00219 -0.00193 1.96660 A11 2.15548 0.00036 -0.00003 0.00078 0.00074 2.15622 A12 2.15820 0.00020 -0.00018 0.00134 0.00114 2.15934 A13 2.18836 -0.00002 -0.00000 0.00009 -0.00009 2.18827 A14 1.89160 0.00038 -0.00012 0.00164 0.00144 1.89304 A15 2.20302 -0.00034 0.00009 -0.00116 -0.00123 2.20179 A16 1.83600 -0.00008 0.00004 -0.00035 -0.00029 1.83572 A17 2.02818 0.00013 0.00007 0.00033 0.00040 2.02857 A18 1.76251 -0.00008 -0.00004 0.00049 0.00046 1.76297 A19 1.91801 -0.00026 -0.00043 0.00016 -0.00027 1.91774 A20 1.94086 0.00032 0.00058 -0.00185 -0.00127 1.93959 A21 1.96996 -0.00001 -0.00015 0.00102 0.00087 1.97083 A22 2.00941 -0.00003 0.00013 -0.00078 -0.00065 2.00876 A23 1.75211 0.00001 0.00009 -0.00024 -0.00015 1.75195 A24 1.86365 0.00004 -0.00011 0.00040 0.00030 1.86395 A25 1.93963 -0.00002 -0.00009 0.00073 0.00064 1.94027 A26 2.07499 0.00000 -0.00014 0.00053 0.00039 2.07537 A27 1.78425 0.00000 0.00015 -0.00075 -0.00060 1.78365 A28 1.68301 -0.00009 -0.00022 0.00099 0.00077 1.68377 A29 1.75606 0.00002 -0.00012 -0.00042 -0.00054 1.75552 A30 2.01091 -0.00004 0.00006 -0.00074 -0.00068 2.01023 A31 1.85904 -0.00005 0.00008 0.00024 0.00032 1.85935 A32 1.93969 -0.00003 -0.00013 0.00060 0.00047 1.94016 A33 1.78334 0.00001 0.00022 -0.00036 -0.00015 1.78319 A34 2.07538 0.00009 -0.00009 0.00058 0.00048 2.07586 A35 2.18996 0.00001 0.00007 -0.00026 -0.00019 2.18977 A36 1.83791 0.00009 0.00002 0.00017 0.00019 1.83810 A37 2.25043 -0.00010 -0.00005 0.00014 0.00009 2.25052 A38 1.83847 0.00004 -0.00004 -0.00015 -0.00019 1.83828 A39 2.18993 0.00002 0.00007 -0.00023 -0.00016 2.18976 A40 2.25035 -0.00007 -0.00005 0.00020 0.00015 2.25050 A41 2.09059 0.00027 -0.00010 0.00108 0.00098 2.09157 A42 2.08833 -0.00004 0.00004 -0.00035 -0.00031 2.08803 A43 2.10425 -0.00023 0.00006 -0.00073 -0.00067 2.10359 A44 2.08470 0.00006 0.00002 -0.00001 0.00002 2.08472 A45 2.09186 0.00010 -0.00001 0.00033 0.00032 2.09218 A46 2.10657 -0.00016 -0.00001 -0.00033 -0.00034 2.10623 A47 2.10080 0.00012 -0.00007 0.00064 0.00057 2.10137 A48 2.08468 -0.00008 0.00006 -0.00054 -0.00048 2.08420 A49 2.09770 -0.00003 0.00001 -0.00010 -0.00009 2.09761 A50 2.09101 -0.00011 0.00004 -0.00056 -0.00052 2.09049 A51 2.09613 0.00005 -0.00002 0.00028 0.00026 2.09639 A52 2.09605 0.00006 -0.00002 0.00028 0.00026 2.09631 A53 2.10007 0.00015 -0.00006 0.00064 0.00059 2.10065 A54 2.09797 -0.00004 0.00001 -0.00008 -0.00007 2.09790 A55 2.08514 -0.00011 0.00005 -0.00056 -0.00051 2.08463 A56 2.08548 0.00001 0.00000 0.00002 0.00002 2.08549 A57 2.09226 0.00010 0.00001 0.00021 0.00022 2.09248 A58 2.10537 -0.00011 -0.00001 -0.00023 -0.00024 2.10513 D1 0.00162 0.00015 0.00047 0.00591 0.00639 0.00801 D2 -3.13249 -0.00035 -0.00117 -0.01390 -0.01506 3.13563 D3 -1.89489 0.00013 0.00045 0.00676 0.00722 -1.88767 D4 1.25418 -0.00037 -0.00119 -0.01305 -0.01423 1.23995 D5 2.19482 0.00018 0.00049 0.00675 0.00725 2.20207 D6 -0.93929 -0.00032 -0.00115 -0.01306 -0.01420 -0.95350 D7 -0.01837 0.00023 0.00108 0.00110 0.00217 -0.01620 D8 2.10712 -0.00008 0.00061 0.00125 0.00185 2.10898 D9 -2.03864 -0.00006 0.00044 0.00304 0.00348 -2.03516 D10 2.01020 0.00030 0.00120 -0.00046 0.00074 2.01094 D11 -2.14749 -0.00001 0.00074 -0.00031 0.00042 -2.14707 D12 -0.01007 0.00001 0.00057 0.00148 0.00205 -0.00802 D13 -2.14000 0.00021 0.00112 0.00021 0.00133 -2.13867 D14 -0.01451 -0.00009 0.00065 0.00036 0.00101 -0.01350 D15 2.12292 -0.00008 0.00048 0.00216 0.00264 2.12555 D16 1.32354 -0.00009 -0.00058 -0.00163 -0.00220 1.32134 D17 -0.76367 -0.00005 -0.00038 -0.00172 -0.00209 -0.76576 D18 -3.10565 -0.00009 -0.00037 -0.00211 -0.00247 -3.10813 D19 -0.62070 -0.00010 -0.00065 -0.00085 -0.00150 -0.62220 D20 -2.70791 -0.00005 -0.00044 -0.00094 -0.00139 -2.70929 D21 1.23329 -0.00010 -0.00044 -0.00133 -0.00177 1.23153 D22 -2.79520 -0.00009 -0.00062 -0.00159 -0.00221 -2.79741 D23 1.40078 -0.00005 -0.00042 -0.00168 -0.00210 1.39868 D24 -0.94121 -0.00009 -0.00041 -0.00207 -0.00248 -0.94369 D25 0.01800 -0.00052 -0.00205 -0.01156 -0.01360 0.00439 D26 3.11352 -0.00046 -0.00166 -0.01313 -0.01480 3.09872 D27 -3.13098 -0.00003 -0.00043 0.00801 0.00760 -3.12338 D28 -0.03546 0.00003 -0.00004 0.00644 0.00641 -0.02906 D29 3.13213 -0.00055 -0.00262 -0.01632 -0.01897 3.11316 D30 -0.03030 0.00067 0.00277 0.01228 0.01505 -0.01525 D31 0.03669 -0.00062 -0.00302 -0.01473 -0.01776 0.01893 D32 -3.12574 0.00061 0.00238 0.01387 0.01626 -3.10948 D33 -2.28756 -0.00032 0.00360 -0.03389 -0.03029 -2.31785 D34 0.85132 -0.00027 0.00370 -0.03320 -0.02950 0.82182 D35 0.80300 -0.00027 0.00404 -0.03572 -0.03169 0.77131 D36 -2.34131 -0.00022 0.00414 -0.03503 -0.03090 -2.37221 D37 0.02932 -0.00053 -0.00229 -0.00772 -0.01003 0.01929 D38 -2.16627 -0.00049 -0.00216 -0.00800 -0.01016 -2.17643 D39 1.92284 -0.00052 -0.00207 -0.00810 -0.01017 1.91267 D40 -3.13334 0.00072 0.00316 0.02120 0.02434 -3.10899 D41 0.95426 0.00076 0.00330 0.02092 0.02421 0.97847 D42 -1.23982 0.00072 0.00339 0.02082 0.02420 -1.21562 D43 2.72187 0.00000 -0.00032 -0.00144 -0.00175 2.72012 D44 0.63800 0.00003 -0.00033 -0.00179 -0.00211 0.63588 D45 -1.21683 0.00002 -0.00050 -0.00100 -0.00149 -1.21832 D46 0.78100 0.00001 -0.00056 -0.00063 -0.00120 0.77980 D47 -1.30288 0.00004 -0.00057 -0.00098 -0.00156 -1.30444 D48 3.12549 0.00003 -0.00074 -0.00019 -0.00094 3.12455 D49 -1.38390 0.00011 -0.00033 -0.00018 -0.00052 -1.38441 D50 2.81541 0.00014 -0.00034 -0.00053 -0.00088 2.81454 D51 0.96059 0.00013 -0.00051 0.00026 -0.00026 0.96034 D52 -1.05258 -0.00009 -0.00001 0.00081 0.00079 -1.05179 D53 3.09677 -0.00005 -0.00017 0.00152 0.00135 3.09812 D54 0.86518 -0.00004 -0.00005 0.00096 0.00090 0.86608 D55 1.28057 -0.00003 -0.00014 -0.00205 -0.00219 1.27839 D56 -1.76725 0.00001 -0.00003 -0.00009 -0.00012 -1.76736 D57 -2.69358 -0.00004 -0.00018 -0.00229 -0.00248 -2.69607 D58 0.54178 0.00001 -0.00007 -0.00034 -0.00041 0.54137 D59 -0.55125 -0.00006 -0.00026 -0.00163 -0.00189 -0.55314 D60 2.68412 -0.00001 -0.00015 0.00033 0.00018 2.68430 D61 1.04656 0.00008 0.00036 0.00038 0.00073 1.04729 D62 -3.09875 0.00003 0.00029 -0.00045 -0.00016 -3.09890 D63 -0.86724 0.00013 0.00025 0.00035 0.00060 -0.86665 D64 1.76629 -0.00001 0.00004 -0.00085 -0.00080 1.76548 D65 -1.27695 -0.00007 -0.00025 -0.00147 -0.00172 -1.27867 D66 -2.68252 -0.00001 0.00001 -0.00136 -0.00135 -2.68387 D67 0.55743 -0.00006 -0.00027 -0.00199 -0.00226 0.55517 D68 -0.54059 0.00001 -0.00004 -0.00053 -0.00056 -0.54115 D69 2.69936 -0.00004 -0.00033 -0.00115 -0.00148 2.69788 D70 -0.00363 0.00010 0.00032 0.00213 0.00244 -0.00119 D71 3.03977 0.00006 0.00021 0.00004 0.00025 3.04002 D72 -3.04223 0.00003 0.00000 0.00150 0.00150 -3.04072 D73 0.00117 -0.00001 -0.00010 -0.00058 -0.00069 0.00048 D74 -3.13778 0.00003 0.00010 0.00038 0.00048 -3.13730 D75 -0.00649 0.00002 0.00011 -0.00006 0.00005 -0.00644 D76 0.00655 -0.00002 -0.00001 -0.00031 -0.00032 0.00623 D77 3.13785 -0.00003 0.00001 -0.00076 -0.00075 3.13709 D78 -3.13530 -0.00006 -0.00005 -0.00092 -0.00097 -3.13627 D79 -0.00738 -0.00005 -0.00004 -0.00089 -0.00093 -0.00831 D80 0.00356 -0.00001 0.00005 -0.00022 -0.00017 0.00338 D81 3.13148 0.00000 0.00006 -0.00019 -0.00013 3.13134 D82 -0.01045 0.00002 -0.00004 0.00048 0.00045 -0.01001 D83 3.13605 0.00001 0.00001 0.00003 0.00004 3.13609 D84 3.14153 0.00003 -0.00005 0.00093 0.00088 -3.14078 D85 0.00484 0.00002 -0.00000 0.00048 0.00048 0.00532 D86 0.00424 0.00000 0.00004 -0.00013 -0.00009 0.00415 D87 -3.13652 -0.00001 0.00002 -0.00021 -0.00019 -3.13671 D88 3.14089 0.00001 -0.00001 0.00033 0.00032 3.14120 D89 0.00013 0.00000 -0.00002 0.00024 0.00021 0.00034 D90 0.00601 -0.00002 -0.00000 -0.00041 -0.00041 0.00560 D91 -3.13909 -0.00001 -0.00006 0.00013 0.00007 -3.13902 D92 -3.13642 -0.00001 0.00002 -0.00032 -0.00030 -3.13672 D93 0.00167 -0.00000 -0.00004 0.00022 0.00018 0.00184 D94 -0.00986 0.00002 -0.00004 0.00058 0.00054 -0.00932 D95 -3.13767 0.00001 -0.00006 0.00055 0.00049 -3.13718 D96 3.13522 0.00001 0.00002 0.00004 0.00006 3.13528 D97 0.00740 0.00000 0.00000 0.00001 0.00001 0.00741 Item Value Threshold Converged? Maximum Force 0.001370 0.000450 NO RMS Force 0.000317 0.000300 NO Maximum Displacement 0.077470 0.001800 NO RMS Displacement 0.020480 0.001200 NO Predicted change in Energy=-9.183501D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019478 -0.040874 -0.016404 2 6 0 0.013616 -0.057545 1.506838 3 7 0 1.346142 -0.011695 1.957603 4 6 0 2.274556 0.040753 0.901597 5 8 0 3.478432 0.114511 1.028093 6 6 0 1.509457 0.008206 -0.415634 7 1 0 1.870928 -0.816397 -1.035036 8 6 0 1.579117 1.401144 -1.147224 9 1 0 2.565771 1.863965 -1.167200 10 8 0 0.665055 2.162599 -0.341699 11 6 0 -0.487477 1.339326 -0.582410 12 1 0 -1.371090 1.745819 -0.090494 13 6 0 -0.481120 1.213814 -2.101919 14 1 0 -1.351662 1.031182 -2.721596 15 6 0 0.808772 1.251328 -2.454143 16 1 0 1.252363 1.107316 -3.432753 17 6 0 1.712212 0.038498 3.341393 18 6 0 2.665339 0.965591 3.776025 19 6 0 3.019487 1.003885 5.124521 20 6 0 2.420392 0.133282 6.037528 21 6 0 1.464670 -0.784286 5.596260 22 6 0 1.110590 -0.840102 4.248253 23 1 0 0.366259 -1.547946 3.901841 24 1 0 0.992327 -1.463396 6.301227 25 1 0 2.696586 0.170215 7.088223 26 1 0 3.763835 1.720900 5.460783 27 1 0 3.127871 1.638527 3.063566 28 8 0 -0.966966 -0.088884 2.219391 29 1 0 -0.554101 -0.889567 -0.397138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523345 0.000000 3 N 2.378570 1.407450 0.000000 4 C 2.436138 2.342612 1.407073 0.000000 5 O 3.616557 3.501964 2.329502 1.212749 0.000000 6 C 1.543319 2.436753 2.378933 1.523657 2.443872 7 H 2.250982 3.238301 3.143062 2.155961 2.776177 8 C 2.406376 3.409195 3.419114 2.555770 3.161459 9 H 3.381768 4.166075 3.843175 2.772873 2.951753 10 O 2.319025 2.961503 3.237008 2.939133 3.739797 11 C 1.575537 2.562674 3.411610 3.393728 4.452227 12 H 2.265268 2.778669 3.829740 4.145145 5.237391 13 C 2.484796 3.858010 4.617410 4.241571 5.165607 14 H 3.216736 4.574818 5.500967 5.220913 6.183062 15 C 2.869729 4.246739 4.620335 3.856813 4.532704 16 H 3.809171 5.224075 5.506080 4.579194 5.083325 17 C 3.761177 2.502008 1.432271 2.503766 2.911472 18 C 4.732449 3.636984 2.449903 3.044729 2.989412 19 C 6.043235 4.821776 3.723017 4.394956 4.216911 20 C 6.514969 5.133823 4.221472 5.138835 5.119985 21 C 5.843221 4.399668 3.721662 4.834922 5.072595 22 C 4.473991 3.054686 2.447207 3.651142 4.109428 23 H 4.212383 2.842832 2.664639 3.894487 4.550584 24 H 6.548471 5.091214 4.593440 5.750007 6.039573 25 H 7.595209 6.196940 5.308489 6.202356 6.110611 26 H 6.864667 5.732425 4.595585 5.082030 4.723419 27 H 4.687079 3.872809 2.668510 2.820486 2.566840 28 O 2.444209 1.212541 2.329154 3.501550 4.606748 29 H 1.092808 2.153993 3.150617 3.248616 4.393265 6 7 8 9 10 6 C 0.000000 7 H 1.092836 0.000000 8 C 1.574913 2.239471 0.000000 9 H 2.263734 2.772114 1.089995 0.000000 10 O 2.315143 3.287745 1.436731 2.093647 0.000000 11 C 2.405710 3.227087 2.143280 3.152706 1.436680 12 H 3.379729 4.238844 3.152650 4.083152 2.093488 13 C 2.873925 3.285137 2.278401 3.252683 2.304839 14 H 3.814439 4.079599 3.347385 4.296040 3.318307 15 C 2.488339 2.723514 1.524439 2.262431 2.305101 16 H 3.221358 3.135657 2.327390 2.725856 3.318609 17 C 3.762616 4.461969 4.692782 4.938452 4.378757 18 C 4.452264 5.191616 5.060431 5.025183 4.731767 19 C 5.827940 6.524781 6.447268 6.366423 6.063458 20 C 6.518340 7.157162 7.344106 7.411107 6.920540 21 C 6.064068 6.643806 7.089695 7.346430 6.677040 22 C 4.757160 5.337774 5.861218 6.225485 5.502942 23 H 4.729599 5.212673 5.971701 6.494164 5.644914 24 H 6.895597 7.416960 8.001833 8.326131 7.575184 25 H 7.598908 8.224504 8.401578 8.428399 7.956158 26 H 6.522870 7.226109 6.967137 6.736912 6.592901 27 H 4.169178 4.940151 4.492854 4.273892 4.235085 28 O 3.617383 4.378838 4.476251 5.269047 3.780456 29 H 2.250469 2.508592 3.218789 4.231848 3.287115 11 12 13 14 15 11 C 0.000000 12 H 1.089949 0.000000 13 C 1.524697 2.262941 0.000000 14 H 2.327634 2.726495 1.084065 0.000000 15 C 2.278462 3.253176 1.337644 2.188029 0.000000 16 H 3.347436 4.296613 2.188018 2.700461 1.084061 17 C 4.682629 4.919304 5.985125 6.865317 5.989608 18 C 5.392206 5.643712 6.671735 7.639351 6.507187 19 C 6.706742 6.857406 8.032419 8.981606 7.898395 20 C 7.330337 7.384326 8.708440 9.578981 8.715265 21 C 6.818839 6.839746 8.187823 8.967406 8.329641 22 C 5.535254 5.627651 6.861253 7.625168 7.027610 23 H 5.401270 5.459488 6.662620 7.312529 6.959188 24 H 7.578227 7.532523 8.941552 9.650313 9.168420 25 H 8.387115 8.400149 9.779858 10.647165 9.787206 26 H 7.398611 7.562061 8.687419 9.674469 8.461617 27 H 5.143287 5.495476 6.315649 7.341879 5.997771 28 O 3.181161 2.977419 4.539470 5.080934 5.176035 29 H 2.237571 2.776105 2.708471 3.119052 3.266822 16 17 18 19 20 16 H 0.000000 17 C 6.873346 0.000000 18 C 7.347317 1.398877 0.000000 19 C 8.738442 2.412569 1.394750 0.000000 20 C 9.591625 2.789202 2.422217 1.396584 0.000000 21 C 9.227475 2.413021 2.795877 2.416102 1.396444 22 C 7.925301 1.398672 2.429150 2.795000 2.421686 23 H 7.850597 2.154645 3.408734 3.878970 3.406927 24 H 10.071074 3.396253 3.882730 3.403159 2.158307 25 H 10.660904 3.876220 3.406502 2.157637 1.087017 26 H 9.261694 3.395799 2.148394 1.086848 2.158241 27 H 6.782468 2.154385 1.083687 2.159179 3.407454 28 O 6.188946 2.907423 4.090069 5.052300 5.108985 29 H 4.057808 4.469238 5.587637 6.844297 7.162315 21 22 23 24 25 21 C 0.000000 22 C 1.394851 0.000000 23 H 2.158874 1.084008 0.000000 24 H 1.086866 2.148763 2.481161 0.000000 25 H 2.157463 3.406105 4.305291 2.488483 0.000000 26 H 3.403010 3.881839 4.965801 4.304340 2.488414 27 H 3.879536 3.408300 4.299165 4.966379 4.305789 28 O 4.218966 2.999475 2.595571 4.731754 6.098710 29 H 6.325135 4.934906 4.445419 6.898464 8.229261 26 27 28 29 26 H 0.000000 27 H 2.481509 0.000000 28 O 6.013520 4.523745 0.000000 29 H 7.731387 5.650190 2.767269 0.000000 Stoichiometry C14H11NO3 Framework group C1[X(C14H11NO3)] Deg. of freedom 81 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 1.730267 0.946402 -0.532439 2 6 0 0.275682 1.263149 -0.209278 3 7 0 -0.482618 0.088843 -0.373299 4 6 0 0.299585 -1.010795 -0.771806 5 8 0 -0.112401 -2.137164 -0.951578 6 6 0 1.743832 -0.547891 -0.918106 7 1 0 2.110290 -0.784801 -1.920040 8 6 0 2.649792 -1.144958 0.223427 9 1 0 2.495252 -2.203999 0.429917 10 8 0 2.234713 -0.333794 1.334246 11 6 0 2.621416 0.928124 0.766729 12 1 0 2.440431 1.745474 1.464707 13 6 0 4.049298 0.650892 0.309571 14 1 0 4.830256 1.394731 0.199997 15 6 0 4.066539 -0.642691 -0.030483 16 1 0 4.865212 -1.216874 -0.486142 17 6 0 -1.887007 0.009503 -0.103488 18 6 0 -2.391702 -1.054607 0.651369 19 6 0 -3.761340 -1.126564 0.904835 20 6 0 -4.622490 -0.139495 0.420521 21 6 0 -4.109266 0.923092 -0.326183 22 6 0 -2.742950 0.999918 -0.596158 23 1 0 -2.339529 1.825055 -1.171894 24 1 0 -4.772849 1.696317 -0.704413 25 1 0 -5.688573 -0.197758 0.624676 26 1 0 -4.153597 -1.956291 1.487008 27 1 0 -1.719500 -1.818417 1.024351 28 8 0 -0.162267 2.336855 0.145141 29 1 0 2.100627 1.643006 -1.288617 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1619783 0.2789143 0.2496591 Standard basis: 6-31G(d) (6D, 7F) There are 292 symmetry adapted cartesian basis functions of A symmetry. There are 292 symmetry adapted basis functions of A symmetry. 292 basis functions, 548 primitive gaussians, 292 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1290.1219589432 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 292 RedAO= T EigKep= 4.65D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Initial guess from the checkpoint file: "/scratch/webmo-1704971/128781/Gau-185274.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 -0.001090 0.000367 0.000015 Ang= -0.13 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -820.512742869 A.U. after 12 cycles NFock= 12 Conv=0.44D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000080165 -0.000514851 0.000339805 2 6 -0.000857943 0.000708409 0.000448290 3 7 0.000240757 -0.000088742 0.000183752 4 6 0.000876277 -0.000233596 0.000076823 5 8 -0.001750063 -0.000041948 -0.000509451 6 6 0.000085320 -0.000009411 0.000123686 7 1 -0.000055497 0.000363803 0.000325854 8 6 0.000067992 0.000231661 -0.000207323 9 1 -0.000459741 -0.000229334 -0.000020735 10 8 -0.000017838 -0.000107692 0.000292258 11 6 -0.000166491 0.000300232 -0.000044802 12 1 0.000405526 -0.000189342 -0.000256966 13 6 0.000936843 -0.000166792 -0.000303557 14 1 0.000329336 0.000076581 0.000144049 15 6 -0.000912780 -0.000233706 0.000228541 16 1 -0.000224677 0.000059909 0.000287991 17 6 0.000105863 0.000085793 0.000362565 18 6 -0.000041776 -0.000222350 0.000152698 19 6 -0.000344869 -0.000310010 -0.000117786 20 6 -0.000033101 0.000007506 -0.000149767 21 6 0.000197764 0.000263968 -0.000301624 22 6 0.000099398 0.000156989 0.000157231 23 1 0.000285646 0.000277629 0.000289701 24 1 0.000146000 0.000187121 -0.000247732 25 1 -0.000089268 -0.000012654 -0.000349492 26 1 -0.000243254 -0.000198799 -0.000136470 27 1 -0.000088832 -0.000246994 0.000414363 28 8 0.001231013 -0.000290763 -0.001301974 29 1 0.000198229 0.000377382 0.000120072 ------------------------------------------------------------------- Cartesian Forces: Max 0.001750063 RMS 0.000407920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001793002 RMS 0.000289008 Search for a local minimum. Step number 4 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -9.30D-05 DEPred=-9.18D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 9.18D-02 DXNew= 3.0476D-01 2.7545D-01 Trust test= 1.01D+00 RLast= 9.18D-02 DXMaxT set to 2.75D-01 ITU= 1 -1 1 0 Eigenvalues --- 0.00475 0.00502 0.01072 0.01117 0.01168 Eigenvalues --- 0.01559 0.01645 0.01918 0.02038 0.02201 Eigenvalues --- 0.02208 0.02211 0.02212 0.02216 0.02218 Eigenvalues --- 0.02221 0.02222 0.02904 0.03005 0.03452 Eigenvalues --- 0.04225 0.04461 0.04554 0.05072 0.05189 Eigenvalues --- 0.05686 0.06843 0.07662 0.08070 0.08636 Eigenvalues --- 0.11659 0.12143 0.13568 0.15766 0.15910 Eigenvalues --- 0.15994 0.15999 0.16000 0.16000 0.16055 Eigenvalues --- 0.16893 0.20792 0.21878 0.21965 0.22004 Eigenvalues --- 0.23455 0.24533 0.24965 0.24990 0.25024 Eigenvalues --- 0.25162 0.25932 0.26952 0.29278 0.29377 Eigenvalues --- 0.30602 0.33079 0.33442 0.34973 0.35070 Eigenvalues --- 0.35342 0.35496 0.35603 0.35613 0.35664 Eigenvalues --- 0.35840 0.35890 0.35952 0.36974 0.40766 Eigenvalues --- 0.41097 0.42543 0.42838 0.43920 0.47078 Eigenvalues --- 0.47221 0.47236 0.49906 0.55710 1.02244 Eigenvalues --- 1.08162 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-4.21104428D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.33467 -0.12346 -0.21122 Iteration 1 RMS(Cart)= 0.01441999 RMS(Int)= 0.00006803 Iteration 2 RMS(Cart)= 0.00010631 RMS(Int)= 0.00000822 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000822 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87870 -0.00066 -0.00003 -0.00176 -0.00179 2.87691 R2 2.91645 -0.00061 -0.00037 -0.00145 -0.00183 2.91462 R3 2.97733 -0.00015 0.00060 -0.00039 0.00022 2.97755 R4 2.06511 -0.00044 0.00016 -0.00100 -0.00085 2.06426 R5 2.65970 -0.00003 0.00029 0.00004 0.00034 2.66004 R6 2.29137 -0.00175 0.00073 -0.00145 -0.00072 2.29065 R7 2.65898 -0.00018 0.00021 -0.00024 -0.00002 2.65896 R8 2.70660 0.00007 0.00010 0.00017 0.00027 2.70687 R9 2.29176 -0.00179 0.00077 -0.00150 -0.00073 2.29103 R10 2.87930 -0.00060 -0.00000 -0.00157 -0.00157 2.87772 R11 2.06516 -0.00048 0.00017 -0.00111 -0.00094 2.06422 R12 2.97615 -0.00015 0.00056 -0.00039 0.00017 2.97633 R13 2.05979 -0.00051 0.00031 -0.00122 -0.00091 2.05888 R14 2.71503 -0.00014 -0.00047 0.00005 -0.00043 2.71460 R15 2.88077 -0.00017 -0.00027 -0.00046 -0.00073 2.88004 R16 2.71493 -0.00026 -0.00051 -0.00028 -0.00078 2.71415 R17 2.05971 -0.00052 0.00033 -0.00123 -0.00091 2.05880 R18 2.88126 -0.00014 -0.00020 -0.00021 -0.00042 2.88084 R19 2.04859 -0.00036 0.00008 -0.00075 -0.00067 2.04792 R20 2.52778 -0.00120 0.00057 -0.00202 -0.00144 2.52634 R21 2.04858 -0.00036 0.00008 -0.00075 -0.00067 2.04791 R22 2.64349 -0.00055 0.00057 -0.00086 -0.00030 2.64320 R23 2.64311 -0.00046 0.00051 -0.00067 -0.00016 2.64295 R24 2.63570 -0.00067 -0.00006 -0.00098 -0.00104 2.63466 R25 2.04787 -0.00046 -0.00029 -0.00097 -0.00125 2.04662 R26 2.63916 -0.00074 -0.00011 -0.00113 -0.00124 2.63792 R27 2.05384 -0.00034 0.00012 -0.00073 -0.00060 2.05324 R28 2.63890 -0.00073 -0.00011 -0.00111 -0.00122 2.63768 R29 2.05417 -0.00036 0.00011 -0.00078 -0.00066 2.05350 R30 2.63589 -0.00069 -0.00007 -0.00102 -0.00109 2.63479 R31 2.05388 -0.00034 0.00012 -0.00073 -0.00061 2.05327 R32 2.04848 -0.00047 -0.00023 -0.00100 -0.00123 2.04725 A1 1.83665 0.00002 -0.00013 0.00010 -0.00003 1.83661 A2 1.94719 0.00002 -0.00064 -0.00067 -0.00131 1.94588 A3 1.91544 0.00003 0.00030 0.00068 0.00097 1.91641 A4 1.76181 0.00001 0.00002 -0.00021 -0.00020 1.76161 A5 2.02784 -0.00003 0.00012 0.00023 0.00036 2.02820 A6 1.96740 -0.00005 0.00024 -0.00022 0.00002 1.96742 A7 1.89257 0.00022 0.00070 0.00065 0.00131 1.89388 A8 2.20310 -0.00049 -0.00050 -0.00166 -0.00220 2.20090 A9 2.18742 0.00028 -0.00022 0.00125 0.00099 2.18840 A10 1.96660 -0.00048 -0.00112 -0.00137 -0.00247 1.96413 A11 2.15622 0.00018 0.00031 0.00055 0.00085 2.15707 A12 2.15934 0.00030 0.00076 0.00087 0.00162 2.16096 A13 2.18827 0.00025 -0.00002 0.00099 0.00092 2.18920 A14 1.89304 0.00024 0.00073 0.00069 0.00139 1.89444 A15 2.20179 -0.00049 -0.00061 -0.00173 -0.00238 2.19940 A16 1.83572 0.00000 -0.00018 0.00001 -0.00017 1.83555 A17 2.02857 0.00000 -0.00002 0.00034 0.00032 2.02889 A18 1.76297 -0.00003 0.00023 -0.00006 0.00016 1.76314 A19 1.91774 -0.00009 0.00080 -0.00172 -0.00092 1.91682 A20 1.93959 0.00015 -0.00165 0.00215 0.00051 1.94009 A21 1.97083 -0.00002 0.00061 -0.00041 0.00020 1.97103 A22 2.00876 0.00001 -0.00049 0.00013 -0.00036 2.00840 A23 1.75195 0.00007 -0.00025 0.00019 -0.00006 1.75190 A24 1.86395 -0.00016 0.00033 -0.00135 -0.00103 1.86292 A25 1.94027 -0.00007 0.00041 -0.00000 0.00041 1.94068 A26 2.07537 0.00008 0.00041 -0.00022 0.00019 2.07557 A27 1.78365 0.00007 -0.00052 0.00149 0.00096 1.78462 A28 1.68377 -0.00024 0.00071 -0.00126 -0.00055 1.68323 A29 1.75552 0.00007 0.00007 -0.00097 -0.00090 1.75462 A30 2.01023 0.00004 -0.00035 -0.00005 -0.00040 2.00983 A31 1.85935 -0.00019 -0.00006 -0.00004 -0.00011 1.85925 A32 1.94016 -0.00009 0.00043 -0.00035 0.00008 1.94024 A33 1.78319 0.00008 -0.00050 0.00170 0.00120 1.78439 A34 2.07586 0.00009 0.00036 -0.00022 0.00013 2.07600 A35 2.18977 0.00002 -0.00020 0.00048 0.00028 2.19005 A36 1.83810 0.00011 0.00003 0.00010 0.00013 1.83823 A37 2.25052 -0.00013 0.00014 -0.00045 -0.00031 2.25020 A38 1.83828 0.00009 0.00001 -0.00019 -0.00018 1.83810 A39 2.18976 0.00004 -0.00021 0.00062 0.00041 2.19018 A40 2.25050 -0.00013 0.00015 -0.00046 -0.00031 2.25019 A41 2.09157 0.00017 0.00054 0.00048 0.00102 2.09259 A42 2.08803 0.00006 -0.00019 0.00024 0.00006 2.08808 A43 2.10359 -0.00023 -0.00035 -0.00073 -0.00108 2.10251 A44 2.08472 0.00005 -0.00004 0.00024 0.00020 2.08492 A45 2.09218 0.00013 0.00012 0.00076 0.00089 2.09307 A46 2.10623 -0.00019 -0.00009 -0.00100 -0.00108 2.10515 A47 2.10137 0.00013 0.00034 0.00045 0.00078 2.10215 A48 2.08420 -0.00011 -0.00028 -0.00044 -0.00072 2.08348 A49 2.09761 -0.00003 -0.00006 -0.00001 -0.00007 2.09754 A50 2.09049 -0.00013 -0.00026 -0.00060 -0.00086 2.08963 A51 2.09639 0.00007 0.00014 0.00029 0.00043 2.09681 A52 2.09631 0.00007 0.00013 0.00031 0.00044 2.09675 A53 2.10065 0.00010 0.00031 0.00033 0.00064 2.10130 A54 2.09790 -0.00002 -0.00004 0.00001 -0.00003 2.09788 A55 2.08463 -0.00008 -0.00027 -0.00035 -0.00062 2.08401 A56 2.08549 0.00008 0.00000 0.00032 0.00032 2.08582 A57 2.09248 0.00011 0.00005 0.00066 0.00071 2.09319 A58 2.10513 -0.00019 -0.00005 -0.00099 -0.00104 2.10409 D1 0.00801 -0.00011 0.00115 -0.00710 -0.00596 0.00206 D2 3.13563 0.00013 -0.00260 0.01157 0.00896 -3.13859 D3 -1.88767 -0.00014 0.00147 -0.00663 -0.00516 -1.89283 D4 1.23995 0.00009 -0.00228 0.01204 0.00975 1.24970 D5 2.20207 -0.00011 0.00139 -0.00635 -0.00496 2.19711 D6 -0.95350 0.00012 -0.00235 0.01232 0.00996 -0.94354 D7 -0.01620 0.00010 -0.00153 0.00626 0.00472 -0.01147 D8 2.10898 -0.00000 -0.00066 0.00429 0.00362 2.11260 D9 -2.03516 -0.00004 0.00024 0.00392 0.00416 -2.03100 D10 2.01094 0.00013 -0.00227 0.00547 0.00320 2.01414 D11 -2.14707 0.00003 -0.00140 0.00350 0.00210 -2.14497 D12 -0.00802 -0.00001 -0.00050 0.00314 0.00264 -0.00539 D13 -2.13867 0.00006 -0.00189 0.00518 0.00328 -2.13539 D14 -0.01350 -0.00004 -0.00102 0.00320 0.00218 -0.01131 D15 2.12555 -0.00008 -0.00012 0.00284 0.00272 2.12827 D16 1.32134 -0.00007 0.00048 -0.00403 -0.00355 1.31779 D17 -0.76576 -0.00003 0.00009 -0.00296 -0.00287 -0.76863 D18 -3.10813 -0.00002 -0.00005 -0.00256 -0.00262 -3.11074 D19 -0.62220 -0.00011 0.00085 -0.00379 -0.00294 -0.62514 D20 -2.70929 -0.00007 0.00046 -0.00272 -0.00226 -2.71155 D21 1.23153 -0.00005 0.00032 -0.00232 -0.00200 1.22952 D22 -2.79741 -0.00006 0.00056 -0.00382 -0.00326 -2.80067 D23 1.39868 -0.00001 0.00017 -0.00275 -0.00258 1.39610 D24 -0.94369 0.00000 0.00003 -0.00236 -0.00232 -0.94601 D25 0.00439 0.00007 -0.00027 0.00528 0.00501 0.00940 D26 3.09872 0.00010 -0.00148 0.00664 0.00517 3.10389 D27 -3.12338 -0.00015 0.00344 -0.01316 -0.00974 -3.13312 D28 -0.02906 -0.00012 0.00223 -0.01179 -0.00958 -0.03863 D29 3.11316 -0.00005 -0.00086 -0.00540 -0.00626 3.10690 D30 -0.01525 -0.00000 -0.00076 -0.00109 -0.00185 -0.01710 D31 0.01893 -0.00008 0.00036 -0.00676 -0.00640 0.01253 D32 -3.10948 -0.00003 0.00046 -0.00244 -0.00199 -3.11147 D33 -2.31785 -0.00010 -0.01766 -0.00494 -0.02260 -2.34045 D34 0.82182 -0.00009 -0.01760 -0.00442 -0.02203 0.79980 D35 0.77131 -0.00009 -0.01905 -0.00349 -0.02253 0.74877 D36 -2.37221 -0.00008 -0.01899 -0.00296 -0.02195 -2.39416 D37 0.01929 -0.00006 0.00144 -0.00344 -0.00199 0.01730 D38 -2.17643 -0.00002 0.00111 -0.00284 -0.00172 -2.17815 D39 1.91267 -0.00004 0.00092 -0.00261 -0.00168 1.91099 D40 -3.10899 -0.00002 0.00153 0.00090 0.00243 -3.10657 D41 0.97847 0.00002 0.00120 0.00150 0.00269 0.98117 D42 -1.21562 0.00000 0.00102 0.00173 0.00274 -1.21288 D43 2.72012 0.00007 0.00008 -0.00150 -0.00142 2.71869 D44 0.63588 0.00010 -0.00002 -0.00168 -0.00171 0.63418 D45 -1.21832 0.00005 0.00054 -0.00298 -0.00244 -1.22076 D46 0.77980 0.00003 0.00076 -0.00226 -0.00150 0.77830 D47 -1.30444 0.00006 0.00066 -0.00244 -0.00178 -1.30622 D48 3.12455 0.00001 0.00123 -0.00374 -0.00251 3.12203 D49 -1.38441 0.00004 0.00052 -0.00135 -0.00083 -1.38524 D50 2.81454 0.00008 0.00042 -0.00153 -0.00111 2.81343 D51 0.96034 0.00002 0.00098 -0.00283 -0.00184 0.95849 D52 -1.05179 -0.00004 0.00029 -0.00039 -0.00010 -1.05189 D53 3.09812 -0.00006 0.00081 -0.00065 0.00016 3.09827 D54 0.86608 -0.00016 0.00042 -0.00136 -0.00095 0.86514 D55 1.27839 0.00005 -0.00044 -0.00020 -0.00064 1.27774 D56 -1.76736 0.00004 0.00002 0.00017 0.00018 -1.76718 D57 -2.69607 -0.00002 -0.00045 -0.00159 -0.00204 -2.69810 D58 0.54137 -0.00002 0.00001 -0.00123 -0.00121 0.54016 D59 -0.55314 -0.00000 -0.00008 -0.00054 -0.00062 -0.55376 D60 2.68430 -0.00001 0.00038 -0.00018 0.00020 2.68450 D61 1.04729 0.00002 -0.00050 0.00230 0.00180 1.04909 D62 -3.09890 0.00006 -0.00067 0.00152 0.00085 -3.09805 D63 -0.86665 0.00018 -0.00031 0.00217 0.00185 -0.86480 D64 1.76548 -0.00002 -0.00036 0.00020 -0.00016 1.76533 D65 -1.27867 -0.00003 -0.00006 -0.00110 -0.00115 -1.27982 D66 -2.68387 0.00002 -0.00048 -0.00025 -0.00073 -2.68460 D67 0.55517 0.00002 -0.00018 -0.00154 -0.00173 0.55344 D68 -0.54115 0.00003 -0.00011 0.00052 0.00041 -0.54075 D69 2.69788 0.00002 0.00019 -0.00078 -0.00059 2.69729 D70 -0.00119 0.00001 0.00016 0.00126 0.00141 0.00023 D71 3.04002 0.00003 -0.00035 0.00096 0.00061 3.04063 D72 -3.04072 -0.00001 0.00050 -0.00017 0.00032 -3.04040 D73 0.00048 0.00001 -0.00001 -0.00047 -0.00048 0.00000 D74 -3.13730 -0.00001 -0.00004 -0.00013 -0.00017 -3.13747 D75 -0.00644 -0.00001 -0.00021 -0.00013 -0.00034 -0.00678 D76 0.00623 -0.00002 -0.00009 -0.00066 -0.00075 0.00548 D77 3.13709 -0.00002 -0.00026 -0.00066 -0.00093 3.13617 D78 -3.13627 -0.00001 -0.00021 -0.00051 -0.00072 -3.13700 D79 -0.00831 -0.00002 -0.00023 -0.00062 -0.00085 -0.00916 D80 0.00338 -0.00000 -0.00016 0.00002 -0.00014 0.00324 D81 3.13134 -0.00001 -0.00017 -0.00009 -0.00026 3.13108 D82 -0.01001 0.00002 0.00023 0.00077 0.00100 -0.00901 D83 3.13609 0.00002 -0.00001 0.00059 0.00058 3.13667 D84 -3.14078 0.00002 0.00040 0.00077 0.00116 -3.13962 D85 0.00532 0.00001 0.00017 0.00058 0.00075 0.00606 D86 0.00415 -0.00001 -0.00011 -0.00025 -0.00037 0.00379 D87 -3.13671 -0.00001 -0.00011 -0.00040 -0.00051 -3.13722 D88 3.14120 -0.00000 0.00012 -0.00007 0.00005 3.14126 D89 0.00034 -0.00000 0.00012 -0.00021 -0.00009 0.00025 D90 0.00560 -0.00001 -0.00014 -0.00039 -0.00053 0.00507 D91 -3.13902 -0.00001 0.00015 -0.00036 -0.00020 -3.13922 D92 -3.13672 -0.00001 -0.00014 -0.00025 -0.00038 -3.13711 D93 0.00184 -0.00000 0.00015 -0.00021 -0.00006 0.00179 D94 -0.00932 0.00002 0.00027 0.00051 0.00078 -0.00854 D95 -3.13718 0.00002 0.00028 0.00060 0.00089 -3.13629 D96 3.13528 0.00001 -0.00002 0.00047 0.00045 3.13573 D97 0.00741 0.00001 -0.00000 0.00057 0.00056 0.00798 Item Value Threshold Converged? Maximum Force 0.001793 0.000450 NO RMS Force 0.000289 0.000300 YES Maximum Displacement 0.057632 0.001800 NO RMS Displacement 0.014415 0.001200 NO Predicted change in Energy=-2.111034D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024113 -0.045711 -0.017446 2 6 0 0.017843 -0.058883 1.504880 3 7 0 1.349650 -0.007590 1.957740 4 6 0 2.276690 0.051982 0.900921 5 8 0 3.479627 0.137571 1.025185 6 6 0 1.512802 0.016237 -0.415966 7 1 0 1.881453 -0.804077 -1.035958 8 6 0 1.571453 1.410983 -1.145268 9 1 0 2.553775 1.881918 -1.162739 10 8 0 0.649347 2.162841 -0.340299 11 6 0 -0.494650 1.329610 -0.584948 12 1 0 -1.382894 1.727218 -0.095178 13 6 0 -0.483741 1.203676 -2.104174 14 1 0 -1.350661 1.012561 -2.725746 15 6 0 0.805645 1.254684 -2.453644 16 1 0 1.252186 1.115530 -3.431221 17 6 0 1.714707 0.040794 3.342007 18 6 0 2.682521 0.952450 3.776335 19 6 0 3.034435 0.988306 5.124913 20 6 0 2.420480 0.130521 6.039180 21 6 0 1.451118 -0.771848 5.598364 22 6 0 1.097706 -0.825047 4.250675 23 1 0 0.342172 -1.521009 3.906487 24 1 0 0.966752 -1.441502 6.303725 25 1 0 2.695668 0.165502 7.089842 26 1 0 3.789711 1.693840 5.460058 27 1 0 3.158369 1.615424 3.064312 28 8 0 -0.963596 -0.106457 2.214698 29 1 0 -0.541840 -0.899352 -0.397243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522395 0.000000 3 N 2.379046 1.407630 0.000000 4 C 2.434553 2.340822 1.407060 0.000000 5 O 3.614035 3.500378 2.329707 1.212363 0.000000 6 C 1.542353 2.435199 2.379426 1.522825 2.441319 7 H 2.249933 3.237933 3.143156 2.154193 2.772935 8 C 2.405868 3.405510 3.419094 2.555608 3.158096 9 H 3.380331 4.160992 3.841555 2.772028 2.947365 10 O 2.317942 2.956272 3.237620 2.940171 3.738550 11 C 1.575652 2.560848 3.413913 3.394181 4.450659 12 H 2.264727 2.777122 3.832862 4.146226 5.237013 13 C 2.484616 3.856282 4.618185 4.239926 5.161177 14 H 3.216338 4.573728 5.501584 5.218535 6.177926 15 C 2.869997 4.244526 4.620561 3.855331 4.527734 16 H 3.809266 5.221871 5.505615 4.576920 5.077150 17 C 3.761850 2.502863 1.432412 2.504966 2.914099 18 C 4.738800 3.644559 2.450614 3.040320 2.977958 19 C 6.047733 4.827118 3.723076 4.392378 4.210667 20 C 6.515854 5.135019 4.221837 5.140870 5.124645 21 C 5.839601 4.395362 3.721362 4.840066 5.084866 22 C 4.469544 3.048360 2.447297 3.657873 4.123586 23 H 4.204154 2.830321 2.665157 3.905136 4.571259 24 H 6.541713 5.083402 4.592418 5.756451 6.055658 25 H 7.595746 6.197814 5.308503 6.204125 6.115181 26 H 6.870867 5.739552 4.595106 5.076481 4.710225 27 H 4.698953 3.885619 2.670232 2.811044 2.538759 28 O 2.441664 1.212158 2.329572 3.500081 4.606161 29 H 1.092361 2.153533 3.149431 3.245671 4.389841 6 7 8 9 10 6 C 0.000000 7 H 1.092340 0.000000 8 C 1.575004 2.239317 0.000000 9 H 2.263197 2.771762 1.089514 0.000000 10 O 2.314993 3.287040 1.436505 2.093364 0.000000 11 C 2.404863 3.225197 2.142280 3.151473 1.436265 12 H 3.378671 4.236565 3.151327 4.081786 2.092810 13 C 2.871627 3.281204 2.277345 3.251587 2.305459 14 H 3.811452 4.074570 3.345953 4.294577 3.318664 15 C 2.487158 2.721341 1.524054 2.261818 2.305517 16 H 3.219957 3.133393 2.326973 2.725343 3.318746 17 C 3.763474 4.461859 4.693994 4.938270 4.381491 18 C 4.451980 5.185099 5.066251 5.027418 4.748212 19 C 5.827661 6.519074 6.452452 6.368999 6.077559 20 C 6.519651 7.156926 7.346885 7.413015 6.925676 21 C 6.066058 6.648342 7.089133 7.346485 6.672553 22 C 4.760000 5.344453 5.860074 6.225178 5.495957 23 H 4.734670 5.226005 5.968914 6.493701 5.630302 24 H 6.897639 7.423876 7.999365 8.325374 7.565388 25 H 7.599909 8.223846 8.404292 8.430380 7.961394 26 H 6.521221 7.216596 6.973593 6.739759 6.612563 27 H 4.168648 4.929169 4.503406 4.278378 4.264532 28 O 3.614968 4.375813 4.474201 5.266177 3.778798 29 H 2.249490 2.507864 3.219192 4.231345 3.286213 11 12 13 14 15 11 C 0.000000 12 H 1.089469 0.000000 13 C 1.524476 2.262440 0.000000 14 H 2.327293 2.726107 1.083710 0.000000 15 C 2.277808 3.251977 1.336880 2.186851 0.000000 16 H 3.346422 4.294996 2.186840 2.698724 1.083706 17 C 4.686500 4.924775 5.987183 6.867201 5.990785 18 C 5.409016 5.667140 6.683465 7.651616 6.513574 19 C 6.721119 6.878091 8.042614 8.992358 7.903986 20 C 7.335862 7.392256 8.712082 9.582454 8.717769 21 C 6.814359 6.833256 8.183854 8.962415 8.328164 22 C 5.528236 5.617284 6.855712 7.618514 7.025559 23 H 5.385098 5.435085 6.650870 7.298710 6.954893 24 H 7.567600 7.517153 8.932730 9.639718 9.164436 25 H 8.392596 8.408219 9.783474 10.650636 9.789619 26 H 7.418255 7.590626 8.701739 9.689941 8.469014 27 H 5.171396 5.533349 6.336225 7.363394 6.009433 28 O 3.181229 2.978876 4.538652 5.080355 5.174586 29 H 2.237349 2.774434 2.709191 3.119540 3.268696 16 17 18 19 20 16 H 0.000000 17 C 6.873544 0.000000 18 C 7.349919 1.398721 0.000000 19 C 8.740710 2.412097 1.394199 0.000000 20 C 9.592895 2.789427 2.421714 1.395929 0.000000 21 C 9.226872 2.412677 2.794522 2.414372 1.395798 22 C 7.924722 1.398587 2.428195 2.793467 2.421072 23 H 7.849931 2.154464 3.407664 3.876790 3.405187 24 H 10.069213 3.395351 3.881053 3.401305 2.157444 25 H 10.662033 3.876093 3.405700 2.157016 1.086666 26 H 9.264357 3.394752 2.147197 1.086528 2.157346 27 H 6.787884 2.154236 1.083024 2.157478 3.405767 28 O 6.187030 2.909608 4.105382 5.064791 5.112220 29 H 4.059963 4.467424 5.589671 6.844501 7.159855 21 22 23 24 25 21 C 0.000000 22 C 1.394272 0.000000 23 H 2.157186 1.083356 0.000000 24 H 1.086545 2.147599 2.478543 0.000000 25 H 2.156858 3.405222 4.303140 2.487889 0.000000 26 H 3.401142 3.879985 4.963302 4.302469 2.487759 27 H 3.877524 3.407298 4.298538 4.964048 4.303633 28 O 4.209844 2.985053 2.562837 4.714735 6.101738 29 H 6.319449 4.929176 4.437344 6.890047 8.226288 26 27 28 29 26 H 0.000000 27 H 2.478778 0.000000 28 O 6.030536 4.547231 0.000000 29 H 7.732720 5.656678 2.762028 0.000000 Stoichiometry C14H11NO3 Framework group C1[X(C14H11NO3)] Deg. of freedom 81 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 1.729742 0.943031 -0.536128 2 6 0 0.276929 1.259393 -0.209119 3 7 0 -0.483320 0.085796 -0.370716 4 6 0 0.300247 -1.014286 -0.765252 5 8 0 -0.108427 -2.142655 -0.937277 6 6 0 1.743776 -0.552432 -0.913280 7 1 0 2.109625 -0.794953 -1.913552 8 6 0 2.649918 -1.143157 0.231530 9 1 0 2.494425 -2.200315 0.444318 10 8 0 2.236392 -0.324583 1.337188 11 6 0 2.624290 0.932523 0.760927 12 1 0 2.445699 1.754494 1.453325 13 6 0 4.050512 0.651194 0.301830 14 1 0 4.831667 1.393223 0.185137 15 6 0 4.066345 -0.644189 -0.028290 16 1 0 4.863636 -1.221733 -0.481268 17 6 0 -1.888313 0.008503 -0.102715 18 6 0 -2.399981 -1.066793 0.631012 19 6 0 -3.769630 -1.135446 0.882294 20 6 0 -4.625207 -0.135646 0.416456 21 6 0 -4.105459 0.937209 -0.309558 22 6 0 -2.739081 1.012280 -0.576712 23 1 0 -2.332211 1.846305 -1.135747 24 1 0 -4.764109 1.720797 -0.673908 25 1 0 -5.691404 -0.192050 0.618661 26 1 0 -4.166261 -1.973719 1.448444 27 1 0 -1.733903 -1.841863 0.989546 28 8 0 -0.159924 2.337280 0.132420 29 1 0 2.097218 1.635802 -1.296577 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1632275 0.2790475 0.2492628 Standard basis: 6-31G(d) (6D, 7F) There are 292 symmetry adapted cartesian basis functions of A symmetry. There are 292 symmetry adapted basis functions of A symmetry. 292 basis functions, 548 primitive gaussians, 292 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1290.3440533656 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 292 RedAO= T EigKep= 4.63D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Initial guess from the checkpoint file: "/scratch/webmo-1704971/128781/Gau-185274.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000136 0.000135 0.000218 Ang= 0.03 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -820.512758349 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029014 0.000348758 -0.000036163 2 6 -0.000603002 -0.001407624 0.000364203 3 7 0.000093538 0.000262556 0.000099187 4 6 0.000662174 0.000497782 0.000060554 5 8 -0.000848852 -0.000347448 -0.000253246 6 6 0.000028808 -0.000062049 0.000233205 7 1 0.000012651 0.000146872 0.000072178 8 6 0.000270983 0.000039994 -0.000113656 9 1 -0.000181928 -0.000062555 -0.000016147 10 8 0.000025764 0.000093312 -0.000050131 11 6 -0.000258193 -0.000073866 -0.000000256 12 1 0.000125796 -0.000053293 -0.000130157 13 6 0.000317303 0.000072344 -0.000066778 14 1 0.000090834 0.000047914 0.000045137 15 6 -0.000370186 -0.000169854 0.000155052 16 1 -0.000068347 0.000021038 0.000088247 17 6 0.000047225 0.000049422 0.000092444 18 6 -0.000111026 -0.000066652 -0.000034322 19 6 -0.000058525 -0.000074773 0.000004865 20 6 0.000031410 0.000016112 0.000064145 21 6 0.000029611 0.000059106 -0.000063291 22 6 0.000051487 -0.000020437 -0.000018518 23 1 0.000084411 0.000082879 0.000136729 24 1 0.000039117 0.000036302 -0.000089959 25 1 -0.000028656 -0.000000151 -0.000113197 26 1 -0.000073086 -0.000041103 -0.000058008 27 1 0.000009297 -0.000054812 0.000148665 28 8 0.000624074 0.000534792 -0.000708833 29 1 0.000028305 0.000125432 0.000188052 ------------------------------------------------------------------- Cartesian Forces: Max 0.001407624 RMS 0.000269545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000941274 RMS 0.000130250 Search for a local minimum. Step number 5 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.55D-05 DEPred=-2.11D-05 R= 7.33D-01 TightC=F SS= 1.41D+00 RLast= 5.48D-02 DXNew= 4.6325D-01 1.6433D-01 Trust test= 7.33D-01 RLast= 5.48D-02 DXMaxT set to 2.75D-01 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00373 0.00505 0.01089 0.01167 0.01558 Eigenvalues --- 0.01645 0.01862 0.01918 0.02039 0.02201 Eigenvalues --- 0.02208 0.02211 0.02212 0.02216 0.02218 Eigenvalues --- 0.02220 0.02221 0.02914 0.03077 0.03473 Eigenvalues --- 0.04229 0.04544 0.04631 0.05139 0.05184 Eigenvalues --- 0.05823 0.06889 0.07704 0.08246 0.08701 Eigenvalues --- 0.11845 0.12170 0.13592 0.15767 0.15902 Eigenvalues --- 0.15936 0.15999 0.16000 0.16000 0.16001 Eigenvalues --- 0.16894 0.20704 0.21662 0.21972 0.22005 Eigenvalues --- 0.23076 0.23864 0.24951 0.24983 0.25026 Eigenvalues --- 0.25338 0.25884 0.26950 0.29276 0.29421 Eigenvalues --- 0.30186 0.33198 0.33470 0.34973 0.34999 Eigenvalues --- 0.35341 0.35388 0.35600 0.35613 0.35660 Eigenvalues --- 0.35737 0.35843 0.35952 0.36061 0.40770 Eigenvalues --- 0.41271 0.42529 0.42833 0.43907 0.47076 Eigenvalues --- 0.47220 0.47232 0.49824 0.53438 1.02229 Eigenvalues --- 1.02405 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-2.14332034D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.51862 0.71855 -0.06250 -0.17466 Iteration 1 RMS(Cart)= 0.00147270 RMS(Int)= 0.00000464 Iteration 2 RMS(Cart)= 0.00000348 RMS(Int)= 0.00000424 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000424 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87691 -0.00022 0.00086 -0.00170 -0.00085 2.87606 R2 2.91462 -0.00009 0.00060 -0.00136 -0.00076 2.91386 R3 2.97755 0.00002 0.00036 -0.00024 0.00012 2.97767 R4 2.06426 -0.00018 0.00054 -0.00104 -0.00050 2.06376 R5 2.66004 0.00013 0.00006 0.00022 0.00028 2.66032 R6 2.29065 -0.00094 0.00092 -0.00166 -0.00074 2.28991 R7 2.65896 0.00002 0.00018 -0.00014 0.00004 2.65900 R8 2.70687 0.00007 -0.00005 0.00022 0.00016 2.70703 R9 2.29103 -0.00089 0.00095 -0.00168 -0.00072 2.29031 R10 2.87772 -0.00020 0.00077 -0.00157 -0.00079 2.87693 R11 2.06422 -0.00015 0.00060 -0.00108 -0.00048 2.06374 R12 2.97633 -0.00003 0.00034 -0.00048 -0.00013 2.97619 R13 2.05888 -0.00019 0.00069 -0.00124 -0.00055 2.05833 R14 2.71460 -0.00003 -0.00015 0.00015 -0.00000 2.71460 R15 2.88004 -0.00005 0.00015 -0.00029 -0.00013 2.87991 R16 2.71415 0.00004 -0.00001 -0.00002 -0.00003 2.71412 R17 2.05880 -0.00018 0.00070 -0.00124 -0.00054 2.05826 R18 2.88084 -0.00011 0.00004 -0.00043 -0.00039 2.88046 R19 2.04792 -0.00011 0.00039 -0.00072 -0.00033 2.04759 R20 2.52634 -0.00039 0.00115 -0.00197 -0.00082 2.52552 R21 2.04791 -0.00011 0.00039 -0.00073 -0.00033 2.04757 R22 2.64320 -0.00015 0.00058 -0.00086 -0.00027 2.64293 R23 2.64295 -0.00008 0.00048 -0.00062 -0.00014 2.64280 R24 2.63466 -0.00012 0.00047 -0.00084 -0.00038 2.63428 R25 2.04662 -0.00013 0.00039 -0.00088 -0.00048 2.04613 R26 2.63792 -0.00017 0.00052 -0.00101 -0.00048 2.63744 R27 2.05324 -0.00010 0.00039 -0.00069 -0.00030 2.05294 R28 2.63768 -0.00015 0.00051 -0.00096 -0.00044 2.63723 R29 2.05350 -0.00012 0.00042 -0.00076 -0.00035 2.05315 R30 2.63479 -0.00014 0.00048 -0.00090 -0.00041 2.63438 R31 2.05327 -0.00010 0.00039 -0.00070 -0.00030 2.05297 R32 2.04725 -0.00016 0.00043 -0.00096 -0.00053 2.04672 A1 1.83661 -0.00001 -0.00009 0.00005 -0.00005 1.83657 A2 1.94588 0.00016 0.00015 0.00063 0.00078 1.94666 A3 1.91641 -0.00013 -0.00024 -0.00064 -0.00088 1.91553 A4 1.76161 -0.00002 0.00012 0.00010 0.00022 1.76184 A5 2.02820 0.00006 -0.00009 0.00047 0.00037 2.02858 A6 1.96742 -0.00004 0.00018 -0.00047 -0.00029 1.96713 A7 1.89388 0.00009 -0.00010 0.00054 0.00044 1.89432 A8 2.20090 -0.00027 0.00069 -0.00188 -0.00117 2.19973 A9 2.18840 0.00019 -0.00065 0.00133 0.00069 2.18910 A10 1.96413 -0.00018 0.00034 -0.00122 -0.00088 1.96325 A11 2.15707 0.00013 -0.00018 0.00066 0.00048 2.15755 A12 2.16096 0.00005 -0.00020 0.00065 0.00045 2.16141 A13 2.18920 0.00015 -0.00046 0.00116 0.00068 2.18987 A14 1.89444 0.00007 -0.00012 0.00053 0.00039 1.89483 A15 2.19940 -0.00022 0.00069 -0.00168 -0.00101 2.19839 A16 1.83555 0.00004 -0.00006 0.00014 0.00008 1.83563 A17 2.02889 -0.00001 -0.00019 0.00048 0.00030 2.02918 A18 1.76314 0.00002 0.00009 -0.00021 -0.00013 1.76301 A19 1.91682 -0.00002 0.00111 -0.00145 -0.00034 1.91648 A20 1.94009 0.00005 -0.00155 0.00198 0.00043 1.94052 A21 1.97103 -0.00007 0.00037 -0.00064 -0.00026 1.97077 A22 2.00840 0.00003 -0.00020 0.00026 0.00006 2.00846 A23 1.75190 0.00005 -0.00017 -0.00014 -0.00031 1.75159 A24 1.86292 -0.00008 0.00075 -0.00098 -0.00022 1.86270 A25 1.94068 -0.00002 0.00012 -0.00009 0.00002 1.94070 A26 2.07557 0.00005 0.00023 -0.00018 0.00005 2.07562 A27 1.78462 -0.00004 -0.00087 0.00125 0.00038 1.78500 A28 1.68323 -0.00006 0.00082 -0.00107 -0.00024 1.68298 A29 1.75462 0.00005 0.00051 -0.00027 0.00024 1.75486 A30 2.00983 0.00005 -0.00007 0.00034 0.00027 2.01010 A31 1.85925 -0.00005 -0.00001 -0.00047 -0.00049 1.85876 A32 1.94024 -0.00001 0.00030 -0.00016 0.00014 1.94037 A33 1.78439 -0.00003 -0.00098 0.00103 0.00005 1.78444 A34 2.07600 -0.00000 0.00021 -0.00038 -0.00017 2.07583 A35 2.19005 -0.00001 -0.00029 0.00045 0.00016 2.19021 A36 1.83823 0.00004 -0.00005 -0.00004 -0.00008 1.83815 A37 2.25020 -0.00004 0.00026 -0.00042 -0.00015 2.25005 A38 1.83810 0.00008 0.00011 0.00016 0.00026 1.83836 A39 2.19018 -0.00001 -0.00036 0.00052 0.00016 2.19033 A40 2.25019 -0.00006 0.00027 -0.00052 -0.00026 2.24993 A41 2.09259 0.00003 -0.00009 0.00037 0.00028 2.09287 A42 2.08808 0.00008 -0.00017 0.00038 0.00021 2.08829 A43 2.10251 -0.00011 0.00026 -0.00075 -0.00049 2.10202 A44 2.08492 0.00005 -0.00013 0.00030 0.00017 2.08509 A45 2.09307 0.00007 -0.00034 0.00083 0.00049 2.09356 A46 2.10515 -0.00012 0.00046 -0.00113 -0.00067 2.10448 A47 2.10215 0.00005 -0.00012 0.00042 0.00030 2.10245 A48 2.08348 -0.00006 0.00013 -0.00048 -0.00035 2.08314 A49 2.09754 0.00001 -0.00001 0.00006 0.00005 2.09759 A50 2.08963 -0.00009 0.00022 -0.00065 -0.00043 2.08920 A51 2.09681 0.00004 -0.00010 0.00030 0.00020 2.09701 A52 2.09675 0.00005 -0.00012 0.00035 0.00023 2.09698 A53 2.10130 0.00005 -0.00008 0.00035 0.00027 2.10157 A54 2.09788 0.00001 -0.00002 0.00006 0.00004 2.09792 A55 2.08401 -0.00006 0.00009 -0.00041 -0.00032 2.08369 A56 2.08582 0.00004 -0.00015 0.00033 0.00018 2.08600 A57 2.09319 0.00007 -0.00031 0.00077 0.00046 2.09365 A58 2.10409 -0.00011 0.00047 -0.00110 -0.00064 2.10346 D1 0.00206 0.00014 0.00357 -0.00000 0.00356 0.00562 D2 -3.13859 -0.00016 -0.00586 -0.00083 -0.00668 3.13791 D3 -1.89283 0.00009 0.00341 -0.00041 0.00300 -1.88983 D4 1.24970 -0.00020 -0.00602 -0.00124 -0.00724 1.24246 D5 2.19711 0.00012 0.00325 0.00022 0.00347 2.20058 D6 -0.94354 -0.00018 -0.00618 -0.00061 -0.00678 -0.95032 D7 -0.01147 -0.00011 -0.00363 0.00109 -0.00253 -0.01400 D8 2.11260 -0.00011 -0.00237 -0.00036 -0.00272 2.10988 D9 -2.03100 -0.00018 -0.00194 -0.00103 -0.00298 -2.03397 D10 2.01414 0.00006 -0.00345 0.00184 -0.00160 2.01253 D11 -2.14497 0.00006 -0.00218 0.00039 -0.00179 -2.14677 D12 -0.00539 -0.00001 -0.00176 -0.00029 -0.00205 -0.00744 D13 -2.13539 0.00003 -0.00320 0.00159 -0.00161 -2.13700 D14 -0.01131 0.00003 -0.00193 0.00014 -0.00180 -0.01311 D15 2.12827 -0.00004 -0.00151 -0.00054 -0.00205 2.12622 D16 1.31779 0.00005 0.00219 -0.00021 0.00199 1.31977 D17 -0.76863 0.00001 0.00154 -0.00000 0.00153 -0.76710 D18 -3.11074 0.00002 0.00131 0.00068 0.00199 -3.10875 D19 -0.62514 0.00002 0.00218 -0.00054 0.00164 -0.62349 D20 -2.71155 -0.00002 0.00152 -0.00033 0.00119 -2.71036 D21 1.22952 -0.00001 0.00130 0.00035 0.00165 1.23117 D22 -2.80067 -0.00002 0.00212 -0.00092 0.00120 -2.79947 D23 1.39610 -0.00006 0.00147 -0.00072 0.00075 1.39685 D24 -0.94601 -0.00005 0.00124 -0.00003 0.00121 -0.94480 D25 0.00940 -0.00012 -0.00209 -0.00124 -0.00334 0.00607 D26 3.10389 -0.00008 -0.00312 0.00100 -0.00213 3.10176 D27 -3.13312 0.00018 0.00723 -0.00042 0.00683 -3.12630 D28 -0.03863 0.00021 0.00620 0.00182 0.00803 -0.03060 D29 3.10690 0.00018 0.00305 0.00244 0.00550 3.11240 D30 -0.01710 0.00005 -0.00034 0.00197 0.00164 -0.01546 D31 0.01253 0.00014 0.00409 0.00020 0.00429 0.01682 D32 -3.11147 0.00001 0.00069 -0.00027 0.00043 -3.11104 D33 -2.34045 0.00000 -0.00252 -0.00153 -0.00405 -2.34450 D34 0.79980 0.00002 -0.00279 -0.00078 -0.00357 0.79623 D35 0.74877 0.00004 -0.00365 0.00091 -0.00274 0.74604 D36 -2.39416 0.00005 -0.00391 0.00166 -0.00226 -2.39642 D37 0.01730 0.00004 0.00255 -0.00184 0.00071 0.01801 D38 -2.17815 0.00004 0.00215 -0.00165 0.00050 -2.17765 D39 1.91099 0.00010 0.00197 -0.00119 0.00078 1.91177 D40 -3.10657 -0.00009 -0.00087 -0.00234 -0.00320 -3.10977 D41 0.98117 -0.00010 -0.00126 -0.00216 -0.00341 0.97776 D42 -1.21288 -0.00003 -0.00144 -0.00170 -0.00313 -1.21600 D43 2.71869 0.00006 0.00082 0.00094 0.00176 2.72045 D44 0.63418 0.00003 0.00089 0.00102 0.00190 0.63608 D45 -1.22076 0.00008 0.00168 -0.00002 0.00167 -1.21909 D46 0.77830 -0.00001 0.00140 0.00018 0.00157 0.77987 D47 -1.30622 -0.00004 0.00146 0.00025 0.00172 -1.30450 D48 3.12203 0.00001 0.00226 -0.00078 0.00148 3.12351 D49 -1.38524 0.00003 0.00085 0.00105 0.00189 -1.38335 D50 2.81343 -0.00000 0.00091 0.00112 0.00204 2.81546 D51 0.95849 0.00004 0.00171 0.00009 0.00180 0.96029 D52 -1.05189 0.00004 0.00026 -0.00102 -0.00076 -1.05265 D53 3.09827 -0.00002 0.00054 -0.00120 -0.00066 3.09762 D54 0.86514 -0.00005 0.00076 -0.00175 -0.00099 0.86415 D55 1.27774 0.00003 0.00003 0.00150 0.00153 1.27927 D56 -1.76718 -0.00000 -0.00007 -0.00001 -0.00008 -1.76726 D57 -2.69810 0.00004 0.00071 0.00072 0.00143 -2.69668 D58 0.54016 0.00000 0.00061 -0.00079 -0.00018 0.53998 D59 -0.55376 0.00002 0.00031 0.00148 0.00179 -0.55197 D60 2.68450 -0.00002 0.00021 -0.00003 0.00018 2.68468 D61 1.04909 -0.00005 -0.00131 0.00065 -0.00065 1.04844 D62 -3.09805 0.00003 -0.00095 0.00082 -0.00013 -3.09818 D63 -0.86480 0.00000 -0.00117 0.00095 -0.00023 -0.86502 D64 1.76533 0.00001 -0.00019 0.00082 0.00063 1.76596 D65 -1.27982 0.00003 0.00058 0.00087 0.00145 -1.27837 D66 -2.68460 0.00003 0.00001 0.00076 0.00077 -2.68383 D67 0.55344 0.00005 0.00077 0.00082 0.00159 0.55503 D68 -0.54075 -0.00001 -0.00026 0.00115 0.00088 -0.53986 D69 2.69729 0.00001 0.00050 0.00120 0.00170 2.69899 D70 0.00023 -0.00005 -0.00065 -0.00132 -0.00196 -0.00174 D71 3.04063 -0.00001 -0.00059 0.00035 -0.00025 3.04038 D72 -3.04040 -0.00003 0.00019 -0.00132 -0.00113 -3.04153 D73 0.00000 0.00001 0.00025 0.00034 0.00059 0.00059 D74 -3.13747 0.00000 0.00003 0.00006 0.00009 -3.13738 D75 -0.00678 -0.00000 -0.00001 -0.00004 -0.00005 -0.00683 D76 0.00548 -0.00001 0.00030 -0.00069 -0.00039 0.00509 D77 3.13617 -0.00001 0.00026 -0.00079 -0.00053 3.13563 D78 -3.13700 -0.00001 0.00021 -0.00065 -0.00043 -3.13743 D79 -0.00916 -0.00001 0.00026 -0.00083 -0.00057 -0.00973 D80 0.00324 0.00000 -0.00006 0.00011 0.00005 0.00329 D81 3.13108 -0.00000 -0.00001 -0.00007 -0.00008 3.13100 D82 -0.00901 0.00001 -0.00031 0.00073 0.00042 -0.00859 D83 3.13667 0.00001 -0.00029 0.00064 0.00035 3.13702 D84 -3.13962 0.00001 -0.00027 0.00082 0.00056 -3.13906 D85 0.00606 0.00001 -0.00024 0.00073 0.00048 0.00655 D86 0.00379 -0.00000 0.00009 -0.00020 -0.00011 0.00367 D87 -3.13722 -0.00000 0.00016 -0.00036 -0.00019 -3.13741 D88 3.14126 -0.00000 0.00006 -0.00010 -0.00004 3.14121 D89 0.00025 -0.00000 0.00014 -0.00026 -0.00012 0.00013 D90 0.00507 -0.00000 0.00016 -0.00039 -0.00023 0.00484 D91 -3.13922 -0.00001 0.00022 -0.00048 -0.00026 -3.13948 D92 -3.13711 -0.00000 0.00008 -0.00024 -0.00015 -3.13726 D93 0.00179 -0.00001 0.00014 -0.00033 -0.00018 0.00160 D94 -0.00854 0.00000 -0.00017 0.00044 0.00026 -0.00828 D95 -3.13629 0.00001 -0.00021 0.00060 0.00039 -3.13590 D96 3.13573 0.00001 -0.00023 0.00052 0.00029 3.13602 D97 0.00798 0.00001 -0.00027 0.00069 0.00042 0.00839 Item Value Threshold Converged? Maximum Force 0.000941 0.000450 NO RMS Force 0.000130 0.000300 YES Maximum Displacement 0.008394 0.001800 NO RMS Displacement 0.001474 0.001200 NO Predicted change in Energy=-1.019440D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025499 -0.046427 -0.018298 2 6 0 0.018838 -0.063325 1.503540 3 7 0 1.350250 -0.008098 1.957560 4 6 0 2.277126 0.053218 0.900667 5 8 0 3.479918 0.136734 1.024018 6 6 0 1.513908 0.016819 -0.416106 7 1 0 1.883787 -0.802934 -1.035660 8 6 0 1.571283 1.411280 -1.145904 9 1 0 2.553157 1.882417 -1.164723 10 8 0 0.649996 2.162833 -0.339712 11 6 0 -0.494053 1.329516 -0.583743 12 1 0 -1.381762 1.726455 -0.093095 13 6 0 -0.484698 1.204518 -2.102852 14 1 0 -1.352093 1.014295 -2.723732 15 6 0 0.804051 1.253968 -2.453243 16 1 0 1.249287 1.114587 -3.431187 17 6 0 1.714709 0.040826 3.342056 18 6 0 2.682923 0.951722 3.776618 19 6 0 3.034155 0.987910 5.125160 20 6 0 2.419760 0.131020 6.039579 21 6 0 1.450331 -0.770808 5.598547 22 6 0 1.097172 -0.824194 4.251024 23 1 0 0.341285 -1.519754 3.907676 24 1 0 0.965500 -1.440158 6.303628 25 1 0 2.694611 0.166213 7.090132 26 1 0 3.789531 1.693237 5.460005 27 1 0 3.160034 1.614021 3.065202 28 8 0 -0.963545 -0.106329 2.211673 29 1 0 -0.540124 -0.899394 -0.399340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521946 0.000000 3 N 2.379169 1.407778 0.000000 4 C 2.433978 2.340278 1.407083 0.000000 5 O 3.612891 3.499863 2.329799 1.211982 0.000000 6 C 1.541951 2.434481 2.379432 1.522405 2.439987 7 H 2.249569 3.236138 3.142577 2.153387 2.769997 8 C 2.405379 3.406478 3.419791 2.555581 3.158467 9 H 3.379909 4.162729 3.843135 2.772724 2.949048 10 O 2.318217 2.958331 3.237399 2.938804 3.738088 11 C 1.575716 2.561214 3.413046 3.392911 4.449728 12 H 2.264749 2.777452 3.831154 4.144242 5.235560 13 C 2.484055 3.855780 4.617836 4.239610 5.160975 14 H 3.215940 4.572806 5.501131 5.218349 6.177708 15 C 2.868123 4.243578 4.620208 3.854927 4.527673 16 H 3.807023 5.220442 5.505380 4.576889 5.077476 17 C 3.762050 2.503391 1.432499 2.505364 2.915212 18 C 4.739155 3.646170 2.450765 3.040243 2.979298 19 C 6.047894 4.828391 3.723071 4.392390 4.212193 20 C 6.516275 5.135937 4.222095 5.141480 5.126385 21 C 5.839847 4.395314 3.721361 4.840732 5.086174 22 C 4.469956 3.048014 2.447456 3.658830 4.124855 23 H 4.205197 2.829315 2.665720 3.906894 4.572795 24 H 6.541624 5.082586 4.592074 5.756955 6.056663 25 H 7.595996 6.198585 5.308577 6.204558 6.116806 26 H 6.870674 5.740840 4.594753 5.075883 4.711320 27 H 4.700038 3.888365 2.670853 2.810844 2.539909 28 O 2.440199 1.211767 2.329779 3.499449 4.605863 29 H 1.092097 2.152301 3.150063 3.245672 4.388650 6 7 8 9 10 6 C 0.000000 7 H 1.092087 0.000000 8 C 1.574934 2.238874 0.000000 9 H 2.262946 2.770528 1.089221 0.000000 10 O 2.314639 3.286694 1.436505 2.093155 0.000000 11 C 2.404825 3.225786 2.142037 3.150989 1.436251 12 H 3.378179 4.236750 3.150907 4.081213 2.092674 13 C 2.872310 3.283061 2.277182 3.250877 2.305333 14 H 3.812356 4.077111 3.345634 4.293615 3.318290 15 C 2.486837 2.721437 1.523984 2.261549 2.305814 16 H 3.219601 3.133373 2.326849 2.725160 3.318913 17 C 3.763599 4.461492 4.694731 4.940193 4.380861 18 C 4.451918 5.184154 5.067362 5.029899 4.748027 19 C 5.827504 6.518142 6.453331 6.371353 6.076964 20 C 6.519930 7.156713 7.347798 7.415332 6.925004 21 C 6.066337 6.648429 7.089693 7.348309 6.671559 22 C 4.760575 5.344927 5.860798 6.227034 5.495194 23 H 4.736158 5.227782 5.970135 6.495874 5.630014 24 H 6.897707 7.423911 7.999575 8.326850 7.564064 25 H 7.600000 8.223453 8.405019 8.432556 7.960498 26 H 6.520545 7.215011 6.974105 6.741767 6.611650 27 H 4.168968 4.928240 4.505402 4.281659 4.265551 28 O 3.613608 4.374670 4.472339 5.265203 3.776530 29 H 2.249172 2.507898 3.217858 4.229973 3.285905 11 12 13 14 15 11 C 0.000000 12 H 1.089184 0.000000 13 C 1.524271 2.261916 0.000000 14 H 2.327047 2.725492 1.083536 0.000000 15 C 2.277237 3.251356 1.336448 2.186221 0.000000 16 H 3.345648 4.294142 2.186153 2.697726 1.083530 17 C 4.685216 4.922371 5.986534 6.866346 5.990534 18 C 5.408203 5.665382 6.683255 7.651132 6.514037 19 C 6.719860 6.875751 8.041978 8.991384 7.904198 20 C 7.334514 7.389633 8.711341 9.581371 8.717772 21 C 6.812687 6.830216 8.182774 8.961055 8.327587 22 C 5.526793 5.614471 6.854905 7.617491 7.025089 23 H 5.384141 5.432580 6.650590 7.298254 6.954781 24 H 7.565532 7.513664 8.931198 9.637885 9.163361 25 H 8.391020 8.405351 9.782486 10.649272 9.789455 26 H 7.416756 7.588167 8.700843 9.688695 8.469093 27 H 5.171856 5.533117 6.337235 7.364151 6.011117 28 O 3.177488 2.974215 4.534616 5.075923 5.170711 29 H 2.237000 2.774387 2.707669 3.118381 3.265317 16 17 18 19 20 16 H 0.000000 17 C 6.873602 0.000000 18 C 7.350802 1.398576 0.000000 19 C 8.741446 2.411921 1.394001 0.000000 20 C 9.593374 2.789599 2.421528 1.395673 0.000000 21 C 9.226658 2.412550 2.793889 2.413645 1.395563 22 C 7.924542 1.398512 2.427663 2.792801 2.420868 23 H 7.850040 2.154444 3.407145 3.875847 3.404427 24 H 10.068460 3.394928 3.880259 3.400534 2.157126 25 H 10.662388 3.876081 3.405369 2.156755 1.086482 26 H 9.265040 3.394267 2.146675 1.086370 2.157011 27 H 6.789953 2.154194 1.082768 2.156684 3.405028 28 O 6.182971 2.910750 4.106733 5.066297 5.114289 29 H 4.055885 4.468370 5.590464 6.845253 7.161169 21 22 23 24 25 21 C 0.000000 22 C 1.394055 0.000000 23 H 2.156373 1.083077 0.000000 24 H 1.086384 2.147076 2.477210 0.000000 25 H 2.156634 3.404887 4.302169 2.487738 0.000000 26 H 3.400377 3.879161 4.962200 4.301745 2.487562 27 H 3.876638 3.406826 4.298331 4.963002 4.302653 28 O 4.211798 2.986777 2.564523 4.716398 6.103749 29 H 6.320845 4.930748 4.439832 6.891234 8.227467 26 27 28 29 26 H 0.000000 27 H 2.477422 0.000000 28 O 6.031735 4.548848 0.000000 29 H 7.733017 5.657868 2.761454 0.000000 Stoichiometry C14H11NO3 Framework group C1[X(C14H11NO3)] Deg. of freedom 81 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 1.730033 0.941754 -0.537087 2 6 0 0.277163 1.259474 -0.213757 3 7 0 -0.483465 0.085386 -0.371240 4 6 0 0.300508 -1.015089 -0.763955 5 8 0 -0.107599 -2.142936 -0.938050 6 6 0 1.743671 -0.553695 -0.912662 7 1 0 2.108954 -0.797525 -1.912546 8 6 0 2.650467 -1.143162 0.232181 9 1 0 2.496372 -2.200209 0.445039 10 8 0 2.235449 -0.324930 1.337532 11 6 0 2.622822 0.932320 0.761266 12 1 0 2.443111 1.754211 1.453019 13 6 0 4.049505 0.652152 0.303573 14 1 0 4.830285 1.394495 0.187986 15 6 0 4.066129 -0.642412 -0.027970 16 1 0 4.864088 -1.218791 -0.480833 17 6 0 -1.888459 0.008595 -0.102637 18 6 0 -2.400648 -1.066750 0.630378 19 6 0 -3.770055 -1.134818 0.882029 20 6 0 -4.625471 -0.134848 0.417028 21 6 0 -4.105339 0.937807 -0.308555 22 6 0 -2.739193 1.012683 -0.575812 23 1 0 -2.332915 1.847043 -1.134236 24 1 0 -4.763516 1.721671 -0.672685 25 1 0 -5.691460 -0.190982 0.619412 26 1 0 -4.166515 -1.973134 1.447931 27 1 0 -1.735616 -1.842677 0.988227 28 8 0 -0.157114 2.336670 0.131834 29 1 0 2.098791 1.633708 -1.297280 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1632484 0.2790658 0.2492840 Standard basis: 6-31G(d) (6D, 7F) There are 292 symmetry adapted cartesian basis functions of A symmetry. There are 292 symmetry adapted basis functions of A symmetry. 292 basis functions, 548 primitive gaussians, 292 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1290.4390783601 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 292 RedAO= T EigKep= 4.63D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Initial guess from the checkpoint file: "/scratch/webmo-1704971/128781/Gau-185274.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000093 0.000034 0.000028 Ang= 0.01 deg. 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. SCF Done: E(RB3LYP) = -820.512766363 A.U. after 9 cycles NFock= 9 Conv=0.45D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000074459 -0.000007300 -0.000004518 2 6 -0.000347935 0.000110694 0.000160362 3 7 0.000030882 0.000043820 0.000097493 4 6 0.000355479 -0.000056074 -0.000011514 5 8 -0.000233485 -0.000046674 -0.000005387 6 6 -0.000090442 0.000082124 0.000022410 7 1 0.000066560 0.000005263 -0.000014482 8 6 0.000204153 -0.000126338 -0.000020463 9 1 -0.000002629 0.000024438 -0.000026746 10 8 -0.000021577 0.000089058 -0.000139604 11 6 -0.000208751 -0.000042459 0.000082145 12 1 -0.000009361 0.000001027 -0.000005168 13 6 0.000020174 -0.000052668 0.000056855 14 1 -0.000017586 0.000001630 -0.000006359 15 6 0.000010150 0.000072093 0.000044462 16 1 0.000019076 0.000015737 -0.000013359 17 6 -0.000003294 -0.000039904 -0.000065352 18 6 -0.000109988 -0.000050177 -0.000089940 19 6 0.000045354 0.000018655 0.000037553 20 6 0.000037531 0.000012989 0.000086166 21 6 -0.000043992 -0.000021627 0.000024896 22 6 0.000045544 0.000015702 -0.000069842 23 1 -0.000044711 -0.000038358 0.000014618 24 1 -0.000015727 -0.000026440 -0.000002878 25 1 0.000000999 0.000002151 0.000004857 26 1 0.000013337 0.000025893 -0.000013352 27 1 0.000047992 0.000046043 -0.000018964 28 8 0.000213349 -0.000055698 -0.000131161 29 1 -0.000035561 -0.000003600 0.000007270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000355479 RMS 0.000087564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000247543 RMS 0.000039476 Search for a local minimum. Step number 6 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -8.01D-06 DEPred=-1.02D-05 R= 7.86D-01 TightC=F SS= 1.41D+00 RLast= 2.38D-02 DXNew= 4.6325D-01 7.1366D-02 Trust test= 7.86D-01 RLast= 2.38D-02 DXMaxT set to 2.75D-01 ITU= 1 1 1 -1 1 0 Eigenvalues --- 0.00483 0.00521 0.01087 0.01165 0.01554 Eigenvalues --- 0.01647 0.01916 0.01983 0.02051 0.02201 Eigenvalues --- 0.02208 0.02210 0.02212 0.02216 0.02218 Eigenvalues --- 0.02220 0.02221 0.02917 0.03410 0.03509 Eigenvalues --- 0.04246 0.04542 0.04718 0.05172 0.05260 Eigenvalues --- 0.05810 0.06962 0.07725 0.07907 0.08704 Eigenvalues --- 0.11892 0.12176 0.13596 0.15737 0.15775 Eigenvalues --- 0.15939 0.15999 0.16000 0.16000 0.16008 Eigenvalues --- 0.16902 0.20605 0.21797 0.21976 0.22005 Eigenvalues --- 0.23367 0.24759 0.24941 0.24991 0.25030 Eigenvalues --- 0.25362 0.25895 0.26953 0.29277 0.29489 Eigenvalues --- 0.30143 0.33119 0.33477 0.34974 0.35046 Eigenvalues --- 0.35342 0.35383 0.35596 0.35613 0.35665 Eigenvalues --- 0.35836 0.35892 0.35952 0.36294 0.40964 Eigenvalues --- 0.41391 0.42669 0.42828 0.43899 0.47065 Eigenvalues --- 0.47207 0.47239 0.51263 0.54681 0.97963 Eigenvalues --- 1.02248 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-1.92745166D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.04026 0.03657 -0.16346 0.03076 0.05587 Iteration 1 RMS(Cart)= 0.00164784 RMS(Int)= 0.00000163 Iteration 2 RMS(Cart)= 0.00000197 RMS(Int)= 0.00000130 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87606 0.00003 -0.00016 0.00019 0.00002 2.87608 R2 2.91386 0.00011 -0.00007 0.00020 0.00012 2.91399 R3 2.97767 0.00001 -0.00014 0.00001 -0.00013 2.97755 R4 2.06376 0.00002 -0.00013 0.00012 -0.00000 2.06376 R5 2.66032 0.00006 -0.00004 0.00016 0.00012 2.66043 R6 2.28991 -0.00025 -0.00028 -0.00007 -0.00034 2.28956 R7 2.65900 0.00005 -0.00006 0.00015 0.00009 2.65909 R8 2.70703 -0.00010 0.00000 -0.00023 -0.00023 2.70680 R9 2.29031 -0.00024 -0.00029 -0.00005 -0.00034 2.28998 R10 2.87693 0.00002 -0.00015 0.00018 0.00002 2.87695 R11 2.06374 0.00003 -0.00014 0.00016 0.00002 2.06377 R12 2.97619 0.00001 -0.00014 0.00014 0.00000 2.97620 R13 2.05833 0.00001 -0.00017 0.00014 -0.00003 2.05830 R14 2.71460 0.00008 0.00009 0.00013 0.00022 2.71482 R15 2.87991 -0.00004 0.00001 -0.00013 -0.00013 2.87979 R16 2.71412 0.00008 0.00007 0.00022 0.00030 2.71442 R17 2.05826 0.00001 -0.00018 0.00014 -0.00004 2.05822 R18 2.88046 -0.00003 0.00001 -0.00006 -0.00006 2.88040 R19 2.04759 0.00002 -0.00009 0.00010 0.00001 2.04760 R20 2.52552 0.00006 -0.00029 0.00035 0.00005 2.52557 R21 2.04757 0.00002 -0.00009 0.00010 0.00001 2.04759 R22 2.64293 -0.00003 -0.00018 0.00002 -0.00016 2.64276 R23 2.64280 0.00001 -0.00015 0.00008 -0.00007 2.64273 R24 2.63428 0.00008 -0.00008 0.00020 0.00012 2.63440 R25 2.04613 0.00006 -0.00004 0.00021 0.00017 2.04630 R26 2.63744 0.00007 -0.00009 0.00020 0.00011 2.63755 R27 2.05294 0.00002 -0.00009 0.00011 0.00002 2.05296 R28 2.63723 0.00009 -0.00008 0.00024 0.00016 2.63739 R29 2.05315 0.00001 -0.00010 0.00007 -0.00002 2.05313 R30 2.63438 0.00006 -0.00008 0.00017 0.00009 2.63447 R31 2.05297 0.00002 -0.00009 0.00011 0.00002 2.05299 R32 2.04672 0.00005 -0.00006 0.00018 0.00013 2.04685 A1 1.83657 0.00001 0.00003 0.00009 0.00012 1.83669 A2 1.94666 0.00002 0.00010 0.00031 0.00041 1.94707 A3 1.91553 -0.00002 -0.00004 -0.00034 -0.00037 1.91515 A4 1.76184 0.00001 -0.00001 0.00013 0.00012 1.76195 A5 2.02858 0.00001 0.00001 0.00013 0.00014 2.02872 A6 1.96713 -0.00003 -0.00007 -0.00025 -0.00032 1.96681 A7 1.89432 -0.00003 -0.00006 -0.00018 -0.00024 1.89408 A8 2.19973 0.00004 -0.00009 0.00029 0.00020 2.19993 A9 2.18910 -0.00000 0.00016 -0.00011 0.00005 2.18914 A10 1.96325 0.00004 0.00007 0.00020 0.00027 1.96352 A11 2.15755 0.00001 0.00000 0.00003 0.00003 2.15758 A12 2.16141 -0.00005 -0.00006 -0.00020 -0.00025 2.16116 A13 2.18987 -0.00001 0.00010 -0.00014 -0.00002 2.18985 A14 1.89483 -0.00002 -0.00007 -0.00011 -0.00018 1.89465 A15 2.19839 0.00003 -0.00007 0.00026 0.00020 2.19860 A16 1.83563 -0.00000 0.00004 0.00001 0.00005 1.83568 A17 2.02918 0.00002 0.00004 0.00018 0.00022 2.02941 A18 1.76301 0.00001 -0.00005 0.00028 0.00023 1.76324 A19 1.91648 -0.00004 -0.00030 -0.00040 -0.00070 1.91578 A20 1.94052 0.00005 0.00049 0.00037 0.00086 1.94139 A21 1.97077 -0.00003 -0.00015 -0.00035 -0.00050 1.97027 A22 2.00846 0.00004 0.00010 0.00042 0.00052 2.00899 A23 1.75159 0.00002 0.00005 0.00037 0.00041 1.75200 A24 1.86270 -0.00002 -0.00017 0.00005 -0.00013 1.86257 A25 1.94070 0.00001 -0.00007 0.00017 0.00010 1.94080 A26 2.07562 -0.00001 -0.00009 -0.00002 -0.00011 2.07550 A27 1.78500 -0.00005 0.00023 -0.00109 -0.00086 1.78414 A28 1.68298 0.00004 -0.00024 0.00064 0.00040 1.68338 A29 1.75486 0.00002 -0.00008 0.00021 0.00013 1.75499 A30 2.01010 0.00002 0.00007 0.00020 0.00027 2.01038 A31 1.85876 -0.00003 -0.00001 -0.00024 -0.00025 1.85851 A32 1.94037 0.00003 -0.00010 0.00031 0.00021 1.94059 A33 1.78444 -0.00005 0.00023 -0.00077 -0.00054 1.78390 A34 2.07583 0.00002 -0.00009 0.00018 0.00009 2.07592 A35 2.19021 -0.00002 0.00008 -0.00016 -0.00008 2.19012 A36 1.83815 0.00003 -0.00000 0.00025 0.00025 1.83839 A37 2.25005 -0.00001 -0.00007 0.00002 -0.00004 2.25001 A38 1.83836 0.00002 -0.00001 0.00016 0.00015 1.83851 A39 2.19033 -0.00002 0.00009 -0.00025 -0.00016 2.19018 A40 2.24993 0.00000 -0.00007 0.00005 -0.00003 2.24990 A41 2.09287 -0.00006 -0.00005 -0.00019 -0.00024 2.09264 A42 2.08829 0.00004 0.00006 0.00013 0.00020 2.08849 A43 2.10202 0.00001 -0.00001 0.00005 0.00004 2.10206 A44 2.08509 0.00001 0.00003 0.00002 0.00005 2.08514 A45 2.09356 0.00002 0.00006 0.00010 0.00015 2.09372 A46 2.10448 -0.00004 -0.00009 -0.00012 -0.00021 2.10427 A47 2.10245 -0.00000 -0.00002 -0.00001 -0.00003 2.10243 A48 2.08314 -0.00002 0.00000 -0.00012 -0.00011 2.08303 A49 2.09759 0.00002 0.00001 0.00013 0.00014 2.09773 A50 2.08920 -0.00003 -0.00002 -0.00007 -0.00008 2.08911 A51 2.09701 0.00002 0.00001 0.00003 0.00003 2.09704 A52 2.09698 0.00002 0.00001 0.00004 0.00005 2.09703 A53 2.10157 0.00000 -0.00002 0.00003 0.00001 2.10158 A54 2.09792 0.00002 0.00001 0.00010 0.00011 2.09803 A55 2.08369 -0.00002 0.00001 -0.00013 -0.00012 2.08357 A56 2.08600 0.00001 0.00003 -0.00003 0.00001 2.08600 A57 2.09365 0.00003 0.00006 0.00013 0.00019 2.09384 A58 2.10346 -0.00004 -0.00009 -0.00011 -0.00020 2.10326 D1 0.00562 -0.00002 -0.00061 -0.00042 -0.00103 0.00459 D2 3.13791 0.00003 0.00108 -0.00073 0.00035 3.13826 D3 -1.88983 -0.00006 -0.00065 -0.00075 -0.00140 -1.89123 D4 1.24246 -0.00000 0.00103 -0.00106 -0.00002 1.24244 D5 2.20058 -0.00002 -0.00060 -0.00040 -0.00100 2.19958 D6 -0.95032 0.00004 0.00109 -0.00071 0.00038 -0.94994 D7 -0.01400 0.00002 0.00067 0.00076 0.00143 -0.01257 D8 2.10988 -0.00002 0.00035 0.00037 0.00072 2.11060 D9 -2.03397 -0.00004 0.00014 0.00024 0.00038 -2.03359 D10 2.01253 0.00006 0.00078 0.00119 0.00197 2.01450 D11 -2.14677 0.00002 0.00046 0.00079 0.00125 -2.14551 D12 -0.00744 -0.00000 0.00026 0.00066 0.00092 -0.00652 D13 -2.13700 0.00004 0.00069 0.00104 0.00173 -2.13527 D14 -0.01311 -0.00000 0.00037 0.00065 0.00102 -0.01209 D15 2.12622 -0.00002 0.00016 0.00052 0.00068 2.12690 D16 1.31977 0.00007 -0.00032 0.00037 0.00005 1.31982 D17 -0.76710 0.00001 -0.00019 -0.00024 -0.00042 -0.76752 D18 -3.10875 0.00000 -0.00011 -0.00044 -0.00056 -3.10930 D19 -0.62349 0.00004 -0.00039 0.00009 -0.00029 -0.62379 D20 -2.71036 -0.00001 -0.00025 -0.00052 -0.00077 -2.71113 D21 1.23117 -0.00002 -0.00018 -0.00073 -0.00090 1.23027 D22 -2.79947 0.00003 -0.00036 -0.00002 -0.00037 -2.79984 D23 1.39685 -0.00002 -0.00022 -0.00063 -0.00085 1.39600 D24 -0.94480 -0.00003 -0.00014 -0.00084 -0.00098 -0.94578 D25 0.00607 0.00002 0.00030 -0.00013 0.00017 0.00624 D26 3.10176 0.00003 0.00067 0.00068 0.00136 3.10312 D27 -3.12630 -0.00004 -0.00137 0.00018 -0.00120 -3.12749 D28 -0.03060 -0.00002 -0.00099 0.00098 -0.00001 -0.03061 D29 3.11240 0.00001 -0.00007 0.00133 0.00126 3.11366 D30 -0.01546 0.00000 0.00015 0.00064 0.00079 -0.01467 D31 0.01682 -0.00001 -0.00045 0.00051 0.00006 0.01688 D32 -3.11104 -0.00002 -0.00023 -0.00018 -0.00041 -3.11145 D33 -2.34450 0.00000 0.00271 -0.00036 0.00236 -2.34214 D34 0.79623 0.00000 0.00276 -0.00041 0.00235 0.79858 D35 0.74604 0.00003 0.00314 0.00055 0.00369 0.74973 D36 -2.39642 0.00002 0.00319 0.00050 0.00369 -2.39273 D37 0.01801 -0.00002 -0.00052 -0.00087 -0.00139 0.01662 D38 -2.17765 -0.00002 -0.00043 -0.00085 -0.00128 -2.17893 D39 1.91177 0.00002 -0.00036 -0.00038 -0.00074 1.91103 D40 -3.10977 -0.00003 -0.00030 -0.00155 -0.00186 -3.11162 D41 0.97776 -0.00003 -0.00020 -0.00154 -0.00174 0.97601 D42 -1.21600 0.00000 -0.00014 -0.00107 -0.00121 -1.21721 D43 2.72045 0.00001 -0.00006 -0.00058 -0.00064 2.71981 D44 0.63608 -0.00004 -0.00005 -0.00122 -0.00127 0.63481 D45 -1.21909 0.00002 -0.00027 -0.00019 -0.00046 -1.21955 D46 0.77987 -0.00001 -0.00026 -0.00086 -0.00112 0.77876 D47 -1.30450 -0.00006 -0.00025 -0.00151 -0.00175 -1.30625 D48 3.12351 -0.00000 -0.00046 -0.00048 -0.00094 3.12258 D49 -1.38335 0.00002 -0.00013 -0.00036 -0.00049 -1.38383 D50 2.81546 -0.00002 -0.00012 -0.00100 -0.00112 2.81434 D51 0.96029 0.00003 -0.00033 0.00002 -0.00031 0.95999 D52 -1.05265 0.00006 -0.00011 0.00126 0.00115 -1.05150 D53 3.09762 -0.00001 -0.00023 0.00048 0.00025 3.09787 D54 0.86415 0.00003 -0.00022 0.00112 0.00090 0.86506 D55 1.27927 -0.00003 0.00013 -0.00134 -0.00121 1.27806 D56 -1.76726 -0.00002 0.00001 -0.00086 -0.00086 -1.76812 D57 -2.69668 0.00001 0.00001 -0.00069 -0.00068 -2.69735 D58 0.53998 0.00002 -0.00011 -0.00022 -0.00032 0.53965 D59 -0.55197 -0.00002 0.00004 -0.00135 -0.00131 -0.55327 D60 2.68468 -0.00002 -0.00008 -0.00087 -0.00095 2.68373 D61 1.04844 -0.00006 0.00025 -0.00078 -0.00054 1.04790 D62 -3.09818 -0.00001 0.00024 -0.00028 -0.00004 -3.09822 D63 -0.86502 -0.00001 0.00022 -0.00038 -0.00016 -0.86518 D64 1.76596 0.00001 0.00011 0.00028 0.00038 1.76634 D65 -1.27837 -0.00001 -0.00002 -0.00080 -0.00082 -1.27919 D66 -2.68383 -0.00000 0.00010 0.00015 0.00025 -2.68358 D67 0.55503 -0.00002 -0.00002 -0.00093 -0.00095 0.55408 D68 -0.53986 -0.00000 0.00009 0.00006 0.00016 -0.53971 D69 2.69899 -0.00002 -0.00003 -0.00102 -0.00105 2.69794 D70 -0.00174 0.00003 -0.00001 0.00132 0.00131 -0.00043 D71 3.04038 0.00001 0.00013 0.00080 0.00093 3.04131 D72 -3.04153 0.00001 -0.00015 0.00020 0.00005 -3.04148 D73 0.00059 -0.00001 -0.00001 -0.00032 -0.00033 0.00026 D74 -3.13738 0.00000 0.00000 0.00006 0.00006 -3.13732 D75 -0.00683 -0.00000 0.00003 -0.00012 -0.00009 -0.00692 D76 0.00509 0.00000 -0.00005 0.00011 0.00006 0.00515 D77 3.13563 -0.00000 -0.00002 -0.00006 -0.00009 3.13555 D78 -3.13743 0.00000 -0.00002 0.00011 0.00010 -3.13734 D79 -0.00973 -0.00000 -0.00003 -0.00010 -0.00013 -0.00986 D80 0.00329 0.00000 0.00003 0.00006 0.00009 0.00338 D81 3.13100 -0.00000 0.00002 -0.00016 -0.00013 3.13086 D82 -0.00859 -0.00000 0.00003 -0.00017 -0.00014 -0.00872 D83 3.13702 0.00000 0.00006 -0.00002 0.00004 3.13706 D84 -3.13906 0.00000 0.00001 0.00000 0.00001 -3.13905 D85 0.00655 0.00000 0.00003 0.00015 0.00019 0.00674 D86 0.00367 0.00000 -0.00000 0.00006 0.00005 0.00373 D87 -3.13741 0.00000 -0.00002 0.00012 0.00010 -3.13731 D88 3.14121 -0.00000 -0.00003 -0.00009 -0.00012 3.14109 D89 0.00013 -0.00000 -0.00004 -0.00003 -0.00008 0.00005 D90 0.00484 0.00000 -0.00001 0.00012 0.00010 0.00494 D91 -3.13948 -0.00000 -0.00007 -0.00005 -0.00012 -3.13960 D92 -3.13726 0.00000 0.00000 0.00006 0.00006 -3.13721 D93 0.00160 -0.00000 -0.00005 -0.00011 -0.00016 0.00144 D94 -0.00828 -0.00000 0.00000 -0.00017 -0.00017 -0.00845 D95 -3.13590 0.00000 0.00001 0.00004 0.00005 -3.13585 D96 3.13602 0.00000 0.00005 -0.00001 0.00004 3.13606 D97 0.00839 0.00001 0.00006 0.00021 0.00027 0.00866 Item Value Threshold Converged? Maximum Force 0.000248 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.007056 0.001800 NO RMS Displacement 0.001648 0.001200 NO Predicted change in Energy=-9.591399D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024728 -0.045020 -0.017567 2 6 0 0.017932 -0.060531 1.504297 3 7 0 1.349557 -0.006853 1.958067 4 6 0 2.276656 0.052359 0.901184 5 8 0 3.479458 0.133000 1.024604 6 6 0 1.513212 0.017198 -0.415507 7 1 0 1.882756 -0.802836 -1.034913 8 6 0 1.571663 1.411182 -1.146131 9 1 0 2.553527 1.882302 -1.164926 10 8 0 0.649565 2.163934 -0.341782 11 6 0 -0.494556 1.330176 -0.584888 12 1 0 -1.382564 1.727846 -0.095423 13 6 0 -0.483965 1.203141 -2.103790 14 1 0 -1.350947 1.012307 -2.725069 15 6 0 0.804938 1.253301 -2.453622 16 1 0 1.250693 1.113761 -3.431314 17 6 0 1.714384 0.041179 3.342373 18 6 0 2.681591 0.952907 3.777158 19 6 0 3.033557 0.988477 5.125593 20 6 0 2.420637 0.130118 6.039711 21 6 0 1.452020 -0.772555 5.598355 22 6 0 1.098379 -0.825348 4.250886 23 1 0 0.343057 -1.521610 3.907505 24 1 0 0.968314 -1.443186 6.303007 25 1 0 2.695929 0.164846 7.090152 26 1 0 3.788199 1.694592 5.460469 27 1 0 3.157697 1.616442 3.066087 28 8 0 -0.964228 -0.102777 2.212474 29 1 0 -0.541350 -0.898181 -0.397496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521958 0.000000 3 N 2.379025 1.407840 0.000000 4 C 2.434084 2.340581 1.407132 0.000000 5 O 3.612889 3.499960 2.329676 1.211804 0.000000 6 C 1.542015 2.434656 2.379331 1.522418 2.439970 7 H 2.249788 3.236692 3.142582 2.152902 2.768909 8 C 2.405658 3.406580 3.419971 2.556348 3.159988 9 H 3.380211 4.162763 3.843376 2.773835 2.951516 10 O 2.318408 2.958921 3.239076 2.941282 3.741657 11 C 1.575650 2.561524 3.413945 3.394237 4.451571 12 H 2.264860 2.778271 3.832818 4.146128 5.238058 13 C 2.483747 3.855783 4.617854 4.239716 5.161470 14 H 3.215741 4.573002 5.501198 5.218306 6.177867 15 C 2.868576 4.243897 4.620347 3.855248 4.528376 16 H 3.807812 5.221007 5.505541 4.577085 5.077843 17 C 3.761857 2.503361 1.432378 2.505131 2.914785 18 C 4.738641 3.645275 2.450417 3.040754 2.980837 19 C 6.047583 4.827856 3.722869 4.392590 4.212929 20 C 6.516262 5.136080 4.222060 5.141133 5.125662 21 C 5.839953 4.396009 3.721356 4.839827 5.084263 22 C 4.470049 3.048945 2.447457 3.657761 4.122726 23 H 4.205691 2.831230 2.666053 3.905656 4.570105 24 H 6.541780 5.083560 4.592048 5.755702 6.054068 25 H 7.595987 6.198728 5.308529 6.204173 6.116028 26 H 6.870141 5.739918 4.594421 5.076295 4.712832 27 H 4.699454 3.887100 2.670610 2.812365 2.543970 28 O 2.440175 1.211585 2.329705 3.499554 4.605754 29 H 1.092096 2.152039 3.149393 3.245189 4.387778 6 7 8 9 10 6 C 0.000000 7 H 1.092100 0.000000 8 C 1.574935 2.238532 0.000000 9 H 2.263294 2.770704 1.089203 0.000000 10 O 2.315124 3.286779 1.436621 2.093313 0.000000 11 C 2.404940 3.225504 2.142620 3.151524 1.436407 12 H 3.378505 4.236663 3.151464 4.081729 2.092944 13 C 2.871493 3.281434 2.277278 3.251012 2.304926 14 H 3.811525 4.075317 3.345713 4.293699 3.317883 15 C 2.486668 2.720685 1.523918 2.261403 2.305051 16 H 3.219698 3.132983 2.326701 2.724802 3.318045 17 C 3.763338 4.461093 4.695099 4.940612 4.383256 18 C 4.451865 5.184284 5.067616 5.030345 4.749883 19 C 5.827403 6.518050 6.453707 6.371812 6.079253 20 C 6.519664 7.156119 7.348348 7.415835 6.927955 21 C 6.065805 6.647308 7.090213 7.348712 6.674739 22 C 4.759958 5.343728 5.861217 6.227347 5.498168 23 H 4.735570 5.226357 5.970760 6.496334 5.633260 24 H 6.896961 7.422353 8.000070 8.327173 7.567440 25 H 7.599706 8.222794 8.405575 8.433045 7.963517 26 H 6.520453 7.215112 6.974276 6.742071 6.613428 27 H 4.169342 4.929156 4.505599 4.282194 4.266620 28 O 3.613639 4.375034 4.472477 5.265166 3.777106 29 H 2.249326 2.508322 3.218452 4.230638 3.286020 11 12 13 14 15 11 C 0.000000 12 H 1.089163 0.000000 13 C 1.524242 2.261932 0.000000 14 H 2.326977 2.725442 1.083542 0.000000 15 C 2.277447 3.251379 1.336476 2.186230 0.000000 16 H 3.345874 4.294102 2.186171 2.697704 1.083536 17 C 4.686610 4.924874 5.986951 6.866819 5.990818 18 C 5.409038 5.666990 6.683480 7.651395 6.514191 19 C 6.721156 6.878067 8.042575 8.992071 7.904516 20 C 7.336471 7.393034 8.712331 9.582509 8.718299 21 C 6.814920 6.834178 8.183792 8.962240 8.328094 22 C 5.528873 5.618210 6.855690 7.618407 7.025477 23 H 5.386638 5.436926 6.651609 7.299412 6.955387 24 H 7.568000 7.518110 8.932323 9.639221 9.163858 25 H 8.393058 8.408898 9.783575 10.650538 9.790005 26 H 7.417623 7.589851 8.701202 9.689137 8.469204 27 H 5.172091 5.533672 6.337203 7.364125 6.011201 28 O 3.177921 2.975328 4.534999 5.076643 5.171204 29 H 2.236712 2.773970 2.707450 3.118174 3.266347 16 17 18 19 20 16 H 0.000000 17 C 6.873738 0.000000 18 C 7.350878 1.398491 0.000000 19 C 8.741565 2.411942 1.394067 0.000000 20 C 9.593573 2.789684 2.421617 1.395731 0.000000 21 C 9.226789 2.412561 2.793890 2.413710 1.395648 22 C 7.924616 1.398473 2.427586 2.792846 2.420987 23 H 7.850302 2.154581 3.407193 3.875960 3.404534 24 H 10.068501 3.394895 3.880270 3.400665 2.157279 25 H 10.662569 3.876154 3.405462 2.156815 1.086470 26 H 9.264993 3.394232 2.146675 1.086381 2.157157 27 H 6.790109 2.154284 1.082855 2.156690 3.405122 28 O 6.183703 2.910731 4.105447 5.065509 5.114615 29 H 4.057509 4.467366 5.589420 6.844264 7.160196 21 22 23 24 25 21 C 0.000000 22 C 1.394102 0.000000 23 H 2.156353 1.083144 0.000000 24 H 1.086394 2.147054 2.477000 0.000000 25 H 2.156730 3.405008 4.302253 2.487974 0.000000 26 H 3.400523 3.879216 4.962323 4.302008 2.487778 27 H 3.876728 3.406887 4.298551 4.963101 4.302726 28 O 4.213199 2.988575 2.568114 4.718461 6.104105 29 H 6.319774 4.929653 4.438905 6.890055 8.226474 26 27 28 29 26 H 0.000000 27 H 2.477237 0.000000 28 O 6.030387 4.546936 0.000000 29 H 7.731961 5.657091 2.761058 0.000000 Stoichiometry C14H11NO3 Framework group C1[X(C14H11NO3)] Deg. of freedom 81 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 1.729705 0.941668 -0.536524 2 6 0 0.277112 1.259443 -0.211945 3 7 0 -0.483635 0.085430 -0.369962 4 6 0 0.299856 -1.015011 -0.763908 5 8 0 -0.108838 -2.142183 -0.939749 6 6 0 1.743196 -0.553898 -0.911904 7 1 0 2.108262 -0.798132 -1.911783 8 6 0 2.650537 -1.143508 0.232437 9 1 0 2.496408 -2.200357 0.446163 10 8 0 2.237820 -0.324305 1.338082 11 6 0 2.624234 0.932840 0.760555 12 1 0 2.445946 1.755139 1.452157 13 6 0 4.050021 0.651701 0.300765 14 1 0 4.830989 1.393627 0.183727 15 6 0 4.066111 -0.643362 -0.028965 16 1 0 4.863605 -1.220527 -0.481661 17 6 0 -1.888658 0.008767 -0.102117 18 6 0 -2.400625 -1.065206 0.632900 19 6 0 -3.770191 -1.133566 0.883974 20 6 0 -4.625949 -0.134985 0.416452 21 6 0 -4.105895 0.936470 -0.311121 22 6 0 -2.739609 1.011383 -0.577902 23 1 0 -2.333589 1.844934 -1.137852 24 1 0 -4.764167 1.719271 -0.677388 25 1 0 -5.691997 -0.191229 0.618429 26 1 0 -4.166333 -1.970931 1.451526 27 1 0 -1.735454 -1.840192 0.992789 28 8 0 -0.157070 2.336522 0.133491 29 1 0 2.097424 1.633697 -1.297150 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1633920 0.2789727 0.2492530 Standard basis: 6-31G(d) (6D, 7F) There are 292 symmetry adapted cartesian basis functions of A symmetry. There are 292 symmetry adapted basis functions of A symmetry. 292 basis functions, 548 primitive gaussians, 292 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1290.3660346824 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 292 RedAO= T EigKep= 4.63D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Initial guess from the checkpoint file: "/scratch/webmo-1704971/128781/Gau-185274.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000146 -0.000060 0.000024 Ang= 0.02 deg. 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. SCF Done: E(RB3LYP) = -820.512767300 A.U. after 8 cycles NFock= 8 Conv=0.66D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000042743 0.000067167 -0.000048282 2 6 -0.000045365 0.000001732 0.000009015 3 7 -0.000003784 0.000035645 0.000062461 4 6 0.000048775 -0.000027017 -0.000030950 5 8 0.000020200 -0.000002579 0.000026373 6 6 -0.000033416 0.000044140 0.000042709 7 1 0.000022348 -0.000003096 -0.000024849 8 6 -0.000085187 -0.000021222 -0.000007087 9 1 0.000008158 0.000016835 0.000004331 10 8 0.000027825 0.000041923 0.000121276 11 6 0.000047713 -0.000073586 -0.000036184 12 1 -0.000003322 0.000013926 0.000005592 13 6 -0.000028259 0.000047416 -0.000026859 14 1 -0.000009449 -0.000001411 -0.000014597 15 6 0.000007051 -0.000074337 -0.000042435 16 1 -0.000000956 -0.000013049 -0.000019277 17 6 -0.000009995 -0.000026276 -0.000052897 18 6 -0.000017300 -0.000012570 -0.000015961 19 6 0.000013427 0.000007488 0.000018867 20 6 0.000006713 0.000004615 0.000008012 21 6 -0.000004965 -0.000005382 0.000009002 22 6 0.000005340 0.000011411 -0.000007342 23 1 -0.000016154 -0.000014086 -0.000003220 24 1 -0.000007997 -0.000010661 0.000005211 25 1 0.000001624 0.000000165 0.000010391 26 1 0.000009240 0.000010469 -0.000000557 27 1 0.000010518 0.000015514 -0.000008631 28 8 0.000007945 -0.000008670 0.000024991 29 1 -0.000013468 -0.000024503 -0.000009103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000121276 RMS 0.000030736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000054719 RMS 0.000014964 Search for a local minimum. Step number 7 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -9.38D-07 DEPred=-9.59D-07 R= 9.77D-01 Trust test= 9.77D-01 RLast= 1.03D-02 DXMaxT set to 2.75D-01 ITU= 0 1 1 1 -1 1 0 Eigenvalues --- 0.00513 0.00546 0.01043 0.01169 0.01526 Eigenvalues --- 0.01704 0.01918 0.01949 0.02127 0.02201 Eigenvalues --- 0.02208 0.02212 0.02212 0.02216 0.02220 Eigenvalues --- 0.02221 0.02226 0.02915 0.03332 0.03497 Eigenvalues --- 0.04245 0.04531 0.04715 0.05185 0.05273 Eigenvalues --- 0.06133 0.07004 0.07172 0.07870 0.08712 Eigenvalues --- 0.12159 0.12968 0.13640 0.15576 0.15777 Eigenvalues --- 0.15986 0.16000 0.16000 0.16002 0.16015 Eigenvalues --- 0.16930 0.21112 0.21789 0.21988 0.22001 Eigenvalues --- 0.23358 0.24545 0.24846 0.24993 0.25031 Eigenvalues --- 0.25826 0.25929 0.26969 0.29277 0.29575 Eigenvalues --- 0.30860 0.33034 0.33479 0.34980 0.35089 Eigenvalues --- 0.35342 0.35439 0.35595 0.35613 0.35670 Eigenvalues --- 0.35840 0.35884 0.35953 0.36437 0.40484 Eigenvalues --- 0.41211 0.42549 0.42830 0.43932 0.47068 Eigenvalues --- 0.47176 0.47232 0.50675 0.54390 0.97641 Eigenvalues --- 1.02265 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-3.31104120D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.84060 0.29159 -0.06096 -0.12579 0.02266 RFO-DIIS coefs: 0.03190 Iteration 1 RMS(Cart)= 0.00035275 RMS(Int)= 0.00000085 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87608 0.00004 -0.00024 0.00034 0.00010 2.87619 R2 2.91399 -0.00001 -0.00019 0.00018 -0.00001 2.91398 R3 2.97755 -0.00003 -0.00004 -0.00001 -0.00005 2.97750 R4 2.06376 0.00003 -0.00015 0.00020 0.00006 2.06382 R5 2.66043 0.00001 -0.00000 0.00004 0.00004 2.66047 R6 2.28956 0.00001 -0.00021 0.00017 -0.00004 2.28952 R7 2.65909 0.00003 -0.00004 0.00010 0.00006 2.65915 R8 2.70680 -0.00004 0.00006 -0.00016 -0.00010 2.70670 R9 2.28998 0.00002 -0.00021 0.00018 -0.00003 2.28995 R10 2.87695 0.00003 -0.00022 0.00029 0.00007 2.87702 R11 2.06377 0.00002 -0.00016 0.00021 0.00005 2.06382 R12 2.97620 -0.00002 -0.00009 -0.00002 -0.00011 2.97609 R13 2.05830 0.00001 -0.00018 0.00020 0.00002 2.05832 R14 2.71482 0.00002 0.00001 0.00006 0.00007 2.71489 R15 2.87979 0.00005 -0.00001 0.00013 0.00012 2.87991 R16 2.71442 0.00002 -0.00003 0.00008 0.00005 2.71447 R17 2.05822 0.00001 -0.00018 0.00019 0.00001 2.05823 R18 2.88040 0.00004 -0.00004 0.00009 0.00005 2.88045 R19 2.04760 0.00002 -0.00010 0.00013 0.00003 2.04763 R20 2.52557 -0.00000 -0.00031 0.00030 -0.00001 2.52557 R21 2.04759 0.00002 -0.00011 0.00014 0.00003 2.04762 R22 2.64276 0.00001 -0.00012 0.00010 -0.00002 2.64275 R23 2.64273 0.00001 -0.00010 0.00009 -0.00001 2.64272 R24 2.63440 0.00003 -0.00013 0.00018 0.00005 2.63446 R25 2.04630 0.00002 -0.00013 0.00019 0.00006 2.04636 R26 2.63755 0.00002 -0.00015 0.00018 0.00003 2.63758 R27 2.05296 0.00001 -0.00010 0.00013 0.00002 2.05299 R28 2.63739 0.00003 -0.00015 0.00020 0.00005 2.63744 R29 2.05313 0.00001 -0.00011 0.00012 0.00001 2.05314 R30 2.63447 0.00002 -0.00013 0.00017 0.00004 2.63451 R31 2.05299 0.00001 -0.00011 0.00013 0.00002 2.05301 R32 2.04685 0.00002 -0.00014 0.00020 0.00006 2.04690 A1 1.83669 0.00000 -0.00001 -0.00000 -0.00001 1.83668 A2 1.94707 0.00001 0.00005 -0.00002 0.00003 1.94710 A3 1.91515 -0.00000 -0.00003 -0.00004 -0.00007 1.91508 A4 1.76195 0.00001 -0.00001 0.00009 0.00009 1.76204 A5 2.02872 -0.00000 0.00003 -0.00003 0.00000 2.02873 A6 1.96681 -0.00001 -0.00002 0.00001 -0.00002 1.96679 A7 1.89408 -0.00001 0.00008 -0.00013 -0.00005 1.89403 A8 2.19993 0.00003 -0.00026 0.00040 0.00013 2.20006 A9 2.18914 -0.00002 0.00019 -0.00027 -0.00008 2.18906 A10 1.96352 0.00001 -0.00016 0.00024 0.00008 1.96360 A11 2.15758 0.00000 0.00007 -0.00006 0.00001 2.15759 A12 2.16116 -0.00001 0.00010 -0.00017 -0.00007 2.16109 A13 2.18985 -0.00002 0.00016 -0.00023 -0.00006 2.18979 A14 1.89465 -0.00002 0.00006 -0.00016 -0.00009 1.89456 A15 2.19860 0.00004 -0.00024 0.00039 0.00015 2.19875 A16 1.83568 0.00001 0.00002 0.00005 0.00007 1.83575 A17 2.02941 0.00000 0.00003 0.00006 0.00009 2.02950 A18 1.76324 -0.00001 -0.00008 -0.00005 -0.00012 1.76311 A19 1.91578 -0.00001 -0.00012 -0.00000 -0.00012 1.91566 A20 1.94139 0.00002 0.00021 0.00015 0.00036 1.94175 A21 1.97027 -0.00001 -0.00004 -0.00020 -0.00023 1.97004 A22 2.00899 -0.00001 -0.00003 0.00007 0.00004 2.00903 A23 1.75200 0.00000 -0.00007 0.00005 -0.00002 1.75198 A24 1.86257 -0.00000 -0.00013 -0.00001 -0.00014 1.86243 A25 1.94080 -0.00002 -0.00005 -0.00004 -0.00009 1.94072 A26 2.07550 -0.00000 -0.00003 -0.00000 -0.00003 2.07548 A27 1.78414 0.00004 0.00034 -0.00008 0.00026 1.78440 A28 1.68338 -0.00004 -0.00025 0.00011 -0.00013 1.68325 A29 1.75499 -0.00000 -0.00006 0.00000 -0.00006 1.75494 A30 2.01038 0.00000 0.00002 0.00002 0.00003 2.01041 A31 1.85851 0.00000 -0.00002 0.00013 0.00011 1.85862 A32 1.94059 -0.00002 -0.00008 -0.00003 -0.00010 1.94048 A33 1.78390 0.00003 0.00025 -0.00018 0.00007 1.78397 A34 2.07592 -0.00001 -0.00008 0.00003 -0.00005 2.07587 A35 2.19012 0.00001 0.00009 -0.00006 0.00003 2.19015 A36 1.83839 -0.00001 -0.00005 -0.00001 -0.00006 1.83834 A37 2.25001 -0.00000 -0.00006 0.00004 -0.00002 2.24999 A38 1.83851 -0.00001 -0.00000 -0.00001 -0.00001 1.83850 A39 2.19018 0.00002 0.00011 -0.00005 0.00006 2.19024 A40 2.24990 -0.00000 -0.00007 0.00007 -0.00001 2.24990 A41 2.09264 -0.00001 0.00006 -0.00012 -0.00006 2.09258 A42 2.08849 0.00001 0.00003 0.00003 0.00006 2.08854 A43 2.10206 -0.00000 -0.00009 0.00009 -0.00000 2.10206 A44 2.08514 0.00001 0.00003 -0.00001 0.00003 2.08517 A45 2.09372 0.00000 0.00008 -0.00005 0.00003 2.09375 A46 2.10427 -0.00001 -0.00012 0.00006 -0.00006 2.10421 A47 2.10243 -0.00001 0.00005 -0.00007 -0.00002 2.10240 A48 2.08303 -0.00000 -0.00003 0.00001 -0.00002 2.08300 A49 2.09773 0.00001 -0.00001 0.00006 0.00005 2.09777 A50 2.08911 -0.00000 -0.00006 0.00005 -0.00001 2.08910 A51 2.09704 0.00000 0.00003 -0.00002 0.00001 2.09705 A52 2.09703 0.00000 0.00003 -0.00003 0.00000 2.09703 A53 2.10158 0.00000 0.00003 -0.00003 0.00000 2.10158 A54 2.09803 0.00000 -0.00001 0.00004 0.00003 2.09806 A55 2.08357 -0.00001 -0.00002 -0.00001 -0.00003 2.08354 A56 2.08600 0.00000 0.00005 -0.00004 0.00000 2.08600 A57 2.09384 0.00000 0.00007 -0.00004 0.00003 2.09387 A58 2.10326 -0.00000 -0.00012 0.00008 -0.00004 2.10322 D1 0.00459 -0.00000 0.00001 0.00006 0.00007 0.00466 D2 3.13826 0.00001 0.00015 0.00012 0.00027 3.13853 D3 -1.89123 -0.00001 0.00000 -0.00004 -0.00004 -1.89127 D4 1.24244 -0.00000 0.00014 0.00003 0.00017 1.24261 D5 2.19958 -0.00000 0.00002 -0.00000 0.00002 2.19960 D6 -0.94994 0.00000 0.00017 0.00006 0.00023 -0.94971 D7 -0.01257 0.00000 -0.00000 0.00007 0.00007 -0.01250 D8 2.11060 0.00000 -0.00012 0.00015 0.00002 2.11062 D9 -2.03359 -0.00002 -0.00021 -0.00010 -0.00030 -2.03389 D10 2.01450 0.00001 0.00004 0.00008 0.00013 2.01463 D11 -2.14551 0.00001 -0.00008 0.00016 0.00008 -2.14543 D12 -0.00652 -0.00001 -0.00016 -0.00008 -0.00024 -0.00676 D13 -2.13527 0.00001 0.00003 0.00014 0.00016 -2.13510 D14 -0.01209 0.00001 -0.00009 0.00022 0.00012 -0.01197 D15 2.12690 -0.00001 -0.00018 -0.00003 -0.00020 2.12670 D16 1.31982 -0.00001 -0.00006 0.00021 0.00015 1.31997 D17 -0.76752 0.00001 0.00006 0.00023 0.00029 -0.76723 D18 -3.10930 0.00002 0.00018 0.00005 0.00023 -3.10907 D19 -0.62379 -0.00002 -0.00007 0.00017 0.00011 -0.62368 D20 -2.71113 0.00001 0.00005 0.00020 0.00025 -2.71088 D21 1.23027 0.00002 0.00018 0.00001 0.00019 1.23046 D22 -2.79984 -0.00002 -0.00009 0.00015 0.00006 -2.79978 D23 1.39600 0.00001 0.00003 0.00017 0.00020 1.39621 D24 -0.94578 0.00002 0.00016 -0.00001 0.00014 -0.94564 D25 0.00624 -0.00000 -0.00002 -0.00018 -0.00019 0.00604 D26 3.10312 0.00001 0.00015 0.00018 0.00033 3.10346 D27 -3.12749 -0.00001 -0.00015 -0.00025 -0.00040 -3.12789 D28 -0.03061 -0.00000 0.00002 0.00011 0.00013 -0.03048 D29 3.11366 0.00000 0.00029 0.00005 0.00034 3.11400 D30 -0.01467 0.00000 0.00001 0.00023 0.00024 -0.01443 D31 0.01688 -0.00001 0.00012 -0.00031 -0.00019 0.01669 D32 -3.11145 -0.00001 -0.00015 -0.00014 -0.00029 -3.11174 D33 -2.34214 -0.00001 0.00027 -0.00024 0.00003 -2.34211 D34 0.79858 -0.00001 0.00036 -0.00040 -0.00004 0.79855 D35 0.74973 0.00000 0.00045 0.00017 0.00062 0.75035 D36 -2.39273 0.00000 0.00054 0.00001 0.00056 -2.39218 D37 0.01662 -0.00000 -0.00000 -0.00018 -0.00018 0.01644 D38 -2.17893 -0.00001 0.00002 -0.00029 -0.00027 -2.17920 D39 1.91103 -0.00000 0.00000 -0.00014 -0.00014 1.91089 D40 -3.11162 -0.00000 -0.00028 0.00000 -0.00028 -3.11191 D41 0.97601 -0.00001 -0.00026 -0.00011 -0.00037 0.97564 D42 -1.21721 -0.00000 -0.00028 0.00004 -0.00024 -1.21745 D43 2.71981 0.00001 0.00023 0.00000 0.00023 2.72004 D44 0.63481 0.00003 0.00034 -0.00002 0.00033 0.63513 D45 -1.21955 -0.00001 0.00004 0.00005 0.00009 -1.21946 D46 0.77876 -0.00001 0.00017 -0.00009 0.00008 0.77884 D47 -1.30625 0.00002 0.00029 -0.00011 0.00018 -1.30607 D48 3.12258 -0.00002 -0.00002 -0.00004 -0.00006 3.12252 D49 -1.38383 -0.00000 0.00019 -0.00006 0.00014 -1.38370 D50 2.81434 0.00002 0.00031 -0.00008 0.00023 2.81458 D51 0.95999 -0.00002 0.00001 -0.00001 -0.00000 0.95998 D52 -1.05150 -0.00003 -0.00034 0.00007 -0.00027 -1.05177 D53 3.09787 -0.00001 -0.00024 -0.00002 -0.00026 3.09761 D54 0.86506 -0.00002 -0.00041 0.00006 -0.00035 0.86471 D55 1.27806 0.00003 0.00043 0.00031 0.00073 1.27879 D56 -1.76812 0.00002 0.00014 0.00017 0.00031 -1.76781 D57 -2.69735 0.00001 0.00023 0.00039 0.00062 -2.69673 D58 0.53965 -0.00000 -0.00006 0.00026 0.00020 0.53985 D59 -0.55327 0.00002 0.00042 0.00028 0.00070 -0.55257 D60 2.68373 0.00000 0.00013 0.00014 0.00028 2.68401 D61 1.04790 0.00002 0.00020 -0.00018 0.00002 1.04792 D62 -3.09822 0.00001 0.00015 -0.00017 -0.00002 -3.09825 D63 -0.86518 0.00001 0.00017 -0.00027 -0.00010 -0.86528 D64 1.76634 -0.00000 0.00007 0.00008 0.00015 1.76649 D65 -1.27919 0.00001 0.00026 0.00040 0.00065 -1.27854 D66 -2.68358 0.00001 0.00009 0.00005 0.00014 -2.68343 D67 0.55408 0.00002 0.00028 0.00037 0.00065 0.55472 D68 -0.53971 0.00000 0.00014 -0.00010 0.00003 -0.53967 D69 2.69794 0.00002 0.00033 0.00021 0.00054 2.69848 D70 -0.00043 -0.00002 -0.00040 -0.00038 -0.00078 -0.00121 D71 3.04131 -0.00001 -0.00009 -0.00025 -0.00034 3.04097 D72 -3.04148 -0.00001 -0.00022 -0.00005 -0.00026 -3.04174 D73 0.00026 0.00001 0.00010 0.00009 0.00019 0.00045 D74 -3.13732 -0.00000 -0.00000 -0.00000 -0.00001 -3.13732 D75 -0.00692 -0.00000 0.00002 -0.00004 -0.00002 -0.00695 D76 0.00515 0.00000 -0.00010 0.00016 0.00006 0.00521 D77 3.13555 0.00000 -0.00008 0.00012 0.00004 3.13559 D78 -3.13734 0.00000 -0.00009 0.00012 0.00004 -3.13730 D79 -0.00986 0.00000 -0.00008 0.00007 -0.00000 -0.00986 D80 0.00338 -0.00000 0.00001 -0.00004 -0.00003 0.00335 D81 3.13086 -0.00000 0.00002 -0.00009 -0.00007 3.13079 D82 -0.00872 -0.00000 0.00011 -0.00016 -0.00005 -0.00877 D83 3.13706 -0.00000 0.00008 -0.00009 -0.00001 3.13705 D84 -3.13905 -0.00000 0.00009 -0.00012 -0.00003 -3.13908 D85 0.00674 -0.00000 0.00006 -0.00005 0.00001 0.00674 D86 0.00373 -0.00000 -0.00003 0.00003 0.00000 0.00373 D87 -3.13731 0.00000 -0.00006 0.00009 0.00003 -3.13729 D88 3.14109 -0.00000 -0.00000 -0.00003 -0.00004 3.14106 D89 0.00005 -0.00000 -0.00003 0.00002 -0.00001 0.00004 D90 0.00494 0.00000 -0.00006 0.00009 0.00003 0.00497 D91 -3.13960 0.00000 -0.00005 0.00006 0.00000 -3.13960 D92 -3.13721 -0.00000 -0.00003 0.00004 0.00000 -3.13720 D93 0.00144 -0.00000 -0.00003 0.00000 -0.00003 0.00142 D94 -0.00845 0.00000 0.00007 -0.00009 -0.00001 -0.00847 D95 -3.13585 0.00000 0.00006 -0.00004 0.00003 -3.13583 D96 3.13606 0.00000 0.00007 -0.00005 0.00001 3.13608 D97 0.00866 0.00000 0.00005 0.00000 0.00005 0.00871 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.002615 0.001800 NO RMS Displacement 0.000353 0.001200 YES Predicted change in Energy=-1.609311D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024821 -0.044715 -0.017555 2 6 0 0.017919 -0.060143 1.504364 3 7 0 1.349554 -0.006397 1.958164 4 6 0 2.276791 0.052535 0.901345 5 8 0 3.479580 0.132827 1.024953 6 6 0 1.513334 0.017424 -0.415379 7 1 0 1.882988 -0.802624 -1.034746 8 6 0 1.571604 1.411131 -1.146421 9 1 0 2.553440 1.882323 -1.165551 10 8 0 0.649683 2.164134 -0.342035 11 6 0 -0.494501 1.330379 -0.585018 12 1 0 -1.382414 1.728203 -0.095487 13 6 0 -0.484153 1.203256 -2.103939 14 1 0 -1.351253 1.012530 -2.725113 15 6 0 0.804763 1.252543 -2.453835 16 1 0 1.250402 1.112377 -3.431509 17 6 0 1.714361 0.041324 3.342430 18 6 0 2.681417 0.953120 3.777380 19 6 0 3.033459 0.988481 5.125829 20 6 0 2.420680 0.129843 6.039805 21 6 0 1.452149 -0.772881 5.598277 22 6 0 1.098491 -0.825460 4.250784 23 1 0 0.343207 -1.521764 3.907312 24 1 0 0.968527 -1.443746 6.302783 25 1 0 2.695984 0.164402 7.090254 26 1 0 3.788009 1.694675 5.460783 27 1 0 3.157421 1.616917 3.066440 28 8 0 -0.964171 -0.102577 2.212589 29 1 0 -0.541254 -0.897947 -0.397413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522012 0.000000 3 N 2.379044 1.407862 0.000000 4 C 2.434174 2.340690 1.407163 0.000000 5 O 3.612991 3.500024 2.329652 1.211787 0.000000 6 C 1.542010 2.434686 2.379307 1.522453 2.440082 7 H 2.249864 3.236794 3.142617 2.152865 2.768851 8 C 2.405486 3.406647 3.420109 2.556643 3.160586 9 H 3.380131 4.162990 3.843723 2.774297 2.952419 10 O 2.318351 2.959007 3.239127 2.941484 3.742082 11 C 1.575624 2.561570 3.413983 3.394439 4.451905 12 H 2.264866 2.778243 3.832749 4.146241 5.238282 13 C 2.483845 3.855918 4.618054 4.240130 5.162070 14 H 3.215932 4.573154 5.501423 5.218764 6.178497 15 C 2.868213 4.243772 4.620331 3.855401 4.528838 16 H 3.807360 5.220791 5.505458 4.577157 5.078268 17 C 3.761841 2.503338 1.432325 2.505065 2.914630 18 C 4.738640 3.645206 2.450323 3.040782 2.980905 19 C 6.047627 4.827847 3.722824 4.392585 4.212878 20 C 6.516304 5.136106 4.222045 5.141055 5.125428 21 C 5.839953 4.396037 3.721349 4.839680 5.083903 22 C 4.470017 3.048963 2.447448 3.657595 4.122364 23 H 4.205666 2.831309 2.666129 3.905508 4.569737 24 H 6.541754 5.083586 4.592044 5.755514 6.053632 25 H 7.596038 6.198760 5.308521 6.204098 6.115791 26 H 6.870171 5.739880 4.594350 5.076306 4.712864 27 H 4.699493 3.887041 2.670545 2.812550 2.544401 28 O 2.440286 1.211563 2.329658 3.499607 4.605738 29 H 1.092126 2.152055 3.149406 3.245237 4.387793 6 7 8 9 10 6 C 0.000000 7 H 1.092125 0.000000 8 C 1.574877 2.238335 0.000000 9 H 2.263278 2.770480 1.089216 0.000000 10 O 2.315088 3.286722 1.436659 2.093296 0.000000 11 C 2.405001 3.225587 2.142542 3.151446 1.436435 12 H 3.378527 4.236760 3.151383 4.081634 2.092902 13 C 2.871826 3.281780 2.277320 3.250951 2.305033 14 H 3.811950 4.075836 3.345780 4.293647 3.317981 15 C 2.486542 2.720311 1.523983 2.261454 2.305373 16 H 3.219487 3.132390 2.326811 2.724939 3.318419 17 C 3.763259 4.460981 4.695374 4.941177 4.383509 18 C 4.451874 5.184273 5.068065 5.031139 4.750166 19 C 5.827411 6.517999 6.454206 6.372662 6.079645 20 C 6.519610 7.155967 7.348774 7.416600 6.928394 21 C 6.065673 6.647067 7.090496 7.349307 6.675126 22 C 4.759793 5.343481 5.861399 6.227813 5.498463 23 H 4.735394 5.226090 5.970850 6.496682 5.633535 24 H 6.896778 7.422035 8.000292 8.327707 7.567831 25 H 7.599658 8.222635 8.406033 8.433854 7.963994 26 H 6.520476 7.215089 6.974812 6.742972 6.613788 27 H 4.169469 4.929309 4.506148 4.283104 4.266838 28 O 3.613675 4.375107 4.472630 5.265477 3.777381 29 H 2.249346 2.508432 3.218233 4.230493 3.285991 11 12 13 14 15 11 C 0.000000 12 H 1.089171 0.000000 13 C 1.524267 2.261929 0.000000 14 H 2.327029 2.725453 1.083557 0.000000 15 C 2.277416 3.251430 1.336473 2.186230 0.000000 16 H 3.345852 4.294183 2.186180 2.697698 1.083553 17 C 4.686745 4.924921 5.987194 6.867046 5.990919 18 C 5.409186 5.666972 6.683810 7.651691 6.514562 19 C 6.721396 6.878172 8.042964 8.992417 7.904942 20 C 7.336746 7.393245 8.712682 9.582818 8.718575 21 C 6.815151 6.834406 8.184040 8.962454 8.328142 22 C 5.529037 5.618377 6.855871 7.618570 7.025403 23 H 5.386789 5.437136 6.651722 7.299514 6.955142 24 H 7.568224 7.518380 8.932518 9.639377 9.163796 25 H 8.393360 8.409143 9.783951 10.650864 9.790322 26 H 7.417838 7.589897 8.701603 9.689491 8.469735 27 H 5.172213 5.533559 6.337587 7.364477 6.011756 28 O 3.178137 2.975550 4.535200 5.076830 5.171169 29 H 2.236698 2.774053 2.707498 3.118367 3.265768 16 17 18 19 20 16 H 0.000000 17 C 6.873767 0.000000 18 C 7.351275 1.398482 0.000000 19 C 8.742006 2.411977 1.394094 0.000000 20 C 9.593785 2.789722 2.421639 1.395747 0.000000 21 C 9.226697 2.412577 2.793894 2.413740 1.395674 22 C 7.924388 1.398470 2.427574 2.792881 2.421028 23 H 7.849840 2.154622 3.407222 3.876024 3.404588 24 H 10.068250 3.394906 3.880286 3.400719 2.157333 25 H 10.662827 3.876199 3.405499 2.156841 1.086477 26 H 9.265602 3.394261 2.146694 1.086394 2.157211 27 H 6.790775 2.154319 1.082886 2.156706 3.405154 28 O 6.183550 2.910633 4.105287 5.065414 5.114569 29 H 4.056745 4.467265 5.589361 6.844222 7.160110 21 22 23 24 25 21 C 0.000000 22 C 1.394121 0.000000 23 H 2.156372 1.083174 0.000000 24 H 1.086407 2.147060 2.476973 0.000000 25 H 2.156762 3.405055 4.302306 2.488043 0.000000 26 H 3.400585 3.879264 4.962400 4.302108 2.487857 27 H 3.876762 3.406915 4.298626 4.963148 4.302767 28 O 4.213169 2.988541 2.568154 4.718447 6.104067 29 H 6.319619 4.929478 4.438702 6.889845 8.226388 26 27 28 29 26 H 0.000000 27 H 2.477209 0.000000 28 O 6.030265 4.546785 0.000000 29 H 7.731925 5.657121 2.761083 0.000000 Stoichiometry C14H11NO3 Framework group C1[X(C14H11NO3)] Deg. of freedom 81 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 1.729735 0.941458 -0.536398 2 6 0 0.277137 1.259363 -0.211716 3 7 0 -0.483644 0.085321 -0.369553 4 6 0 0.299691 -1.015201 -0.763693 5 8 0 -0.109248 -2.142239 -0.939715 6 6 0 1.743077 -0.554124 -0.911701 7 1 0 2.108062 -0.798541 -1.911593 8 6 0 2.650824 -1.143478 0.232368 9 1 0 2.497026 -2.200368 0.446191 10 8 0 2.238088 -0.324402 1.338149 11 6 0 2.624406 0.932771 0.760552 12 1 0 2.446071 1.755014 1.452222 13 6 0 4.050251 0.651827 0.300741 14 1 0 4.831172 1.393837 0.183782 15 6 0 4.066241 -0.643048 -0.029719 16 1 0 4.863637 -1.219974 -0.482934 17 6 0 -1.888672 0.008791 -0.101984 18 6 0 -2.400749 -1.064955 0.633269 19 6 0 -3.770379 -1.133291 0.884152 20 6 0 -4.626077 -0.134827 0.416221 21 6 0 -4.105887 0.936456 -0.311558 22 6 0 -2.739542 1.011285 -0.578158 23 1 0 -2.333450 1.844740 -1.138256 24 1 0 -4.764077 1.719188 -0.678160 25 1 0 -5.692163 -0.191006 0.618054 26 1 0 -4.166562 -1.970523 1.451895 27 1 0 -1.735639 -1.839868 0.993521 28 8 0 -0.157125 2.336472 0.133445 29 1 0 2.097372 1.633447 -1.297142 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1634500 0.2789532 0.2492412 Standard basis: 6-31G(d) (6D, 7F) There are 292 symmetry adapted cartesian basis functions of A symmetry. There are 292 symmetry adapted basis functions of A symmetry. 292 basis functions, 548 primitive gaussians, 292 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1290.3481185208 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 292 RedAO= T EigKep= 4.63D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Initial guess from the checkpoint file: "/scratch/webmo-1704971/128781/Gau-185274.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000032 -0.000007 0.000009 Ang= 0.00 deg. 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. SCF Done: E(RB3LYP) = -820.512767450 A.U. after 7 cycles NFock= 7 Conv=0.60D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005561 0.000030436 -0.000015411 2 6 0.000013978 -0.000013087 -0.000011800 3 7 -0.000008402 0.000019416 0.000024187 4 6 -0.000008591 -0.000007437 -0.000020881 5 8 0.000032589 0.000000703 0.000008008 6 6 -0.000014824 0.000016296 0.000010743 7 1 0.000004401 -0.000006216 -0.000009498 8 6 -0.000034564 -0.000028079 0.000014086 9 1 0.000004391 0.000010255 -0.000002182 10 8 0.000020555 0.000018423 0.000027657 11 6 0.000025860 -0.000019988 -0.000014867 12 1 -0.000003569 0.000004096 0.000006088 13 6 -0.000013544 -0.000016002 -0.000004360 14 1 -0.000002238 -0.000004496 -0.000005508 15 6 0.000006112 0.000015085 -0.000018828 16 1 0.000002061 -0.000001376 -0.000004148 17 6 -0.000009187 -0.000012319 -0.000030655 18 6 0.000008530 0.000001900 0.000002513 19 6 0.000002116 0.000002067 0.000006713 20 6 -0.000000708 0.000001378 -0.000004034 21 6 0.000003160 -0.000000162 0.000002222 22 6 -0.000005410 -0.000001105 0.000009841 23 1 -0.000000064 -0.000000930 -0.000000340 24 1 -0.000002133 -0.000002596 0.000002630 25 1 0.000000567 -0.000000528 0.000005413 26 1 0.000002736 0.000002491 0.000000589 27 1 -0.000001031 0.000001945 0.000000427 28 8 -0.000026406 0.000001737 0.000024502 29 1 -0.000001948 -0.000011910 -0.000003106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034564 RMS 0.000012920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035757 RMS 0.000006231 Search for a local minimum. Step number 8 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -1.49D-07 DEPred=-1.61D-07 R= 9.28D-01 Trust test= 9.28D-01 RLast= 2.70D-03 DXMaxT set to 2.75D-01 ITU= 0 0 1 1 1 -1 1 0 Eigenvalues --- 0.00506 0.00527 0.01014 0.01170 0.01487 Eigenvalues --- 0.01760 0.01918 0.01934 0.02200 0.02208 Eigenvalues --- 0.02211 0.02212 0.02216 0.02218 0.02220 Eigenvalues --- 0.02221 0.02696 0.02926 0.03358 0.03489 Eigenvalues --- 0.04243 0.04510 0.04722 0.05188 0.05280 Eigenvalues --- 0.06119 0.06933 0.07366 0.07922 0.08749 Eigenvalues --- 0.12160 0.12186 0.13586 0.15600 0.15798 Eigenvalues --- 0.15976 0.16000 0.16000 0.16001 0.16009 Eigenvalues --- 0.16951 0.20815 0.21775 0.21945 0.21999 Eigenvalues --- 0.23270 0.24459 0.24814 0.24993 0.25033 Eigenvalues --- 0.25810 0.25931 0.27001 0.29274 0.29604 Eigenvalues --- 0.30291 0.32968 0.33554 0.34965 0.34982 Eigenvalues --- 0.35341 0.35421 0.35598 0.35613 0.35670 Eigenvalues --- 0.35839 0.35900 0.35954 0.36177 0.40113 Eigenvalues --- 0.41296 0.42817 0.42850 0.43932 0.47072 Eigenvalues --- 0.47195 0.47248 0.50123 0.54107 0.99644 Eigenvalues --- 1.02271 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 RFO step: Lambda=-5.37984936D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.01665 0.14401 -0.10771 -0.02368 -0.02726 RFO-DIIS coefs: -0.00224 0.00024 Iteration 1 RMS(Cart)= 0.00039696 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87619 0.00002 -0.00009 0.00015 0.00006 2.87624 R2 2.91398 -0.00001 -0.00008 0.00003 -0.00005 2.91393 R3 2.97750 -0.00002 -0.00001 -0.00007 -0.00008 2.97742 R4 2.06382 0.00001 -0.00005 0.00009 0.00004 2.06386 R5 2.66047 0.00001 0.00004 -0.00000 0.00004 2.66051 R6 2.28952 0.00004 -0.00012 0.00013 0.00002 2.28954 R7 2.65915 0.00002 0.00002 0.00005 0.00007 2.65922 R8 2.70670 -0.00001 -0.00002 -0.00001 -0.00004 2.70667 R9 2.28995 0.00003 -0.00011 0.00013 0.00002 2.28996 R10 2.87702 0.00001 -0.00008 0.00010 0.00002 2.87704 R11 2.06382 0.00001 -0.00005 0.00009 0.00004 2.06386 R12 2.97609 -0.00001 -0.00000 -0.00002 -0.00002 2.97607 R13 2.05832 0.00001 -0.00006 0.00008 0.00002 2.05834 R14 2.71489 -0.00000 0.00002 -0.00003 -0.00001 2.71489 R15 2.87991 0.00001 -0.00005 0.00010 0.00005 2.87996 R16 2.71447 0.00001 0.00002 0.00002 0.00004 2.71451 R17 2.05823 0.00001 -0.00006 0.00008 0.00002 2.05825 R18 2.88045 0.00001 -0.00004 0.00009 0.00005 2.88050 R19 2.04763 0.00001 -0.00004 0.00005 0.00002 2.04764 R20 2.52557 0.00000 -0.00008 0.00008 0.00000 2.52557 R21 2.04762 0.00000 -0.00004 0.00005 0.00002 2.04763 R22 2.64275 0.00002 -0.00005 0.00008 0.00003 2.64278 R23 2.64272 0.00001 -0.00002 0.00006 0.00003 2.64276 R24 2.63446 0.00001 -0.00003 0.00005 0.00002 2.63448 R25 2.04636 0.00000 -0.00004 0.00004 0.00000 2.04636 R26 2.63758 0.00000 -0.00004 0.00005 0.00000 2.63758 R27 2.05299 0.00000 -0.00003 0.00004 0.00001 2.05300 R28 2.63744 0.00000 -0.00003 0.00004 0.00001 2.63745 R29 2.05314 0.00001 -0.00004 0.00005 0.00001 2.05316 R30 2.63451 0.00001 -0.00004 0.00005 0.00002 2.63452 R31 2.05301 0.00000 -0.00003 0.00004 0.00001 2.05303 R32 2.04690 0.00000 -0.00004 0.00005 0.00000 2.04691 A1 1.83668 0.00000 0.00002 -0.00000 0.00002 1.83669 A2 1.94710 0.00000 0.00007 -0.00002 0.00005 1.94714 A3 1.91508 -0.00000 -0.00008 0.00005 -0.00003 1.91505 A4 1.76204 0.00000 0.00003 -0.00004 -0.00001 1.76203 A5 2.02873 -0.00000 0.00005 -0.00007 -0.00002 2.02871 A6 1.96679 -0.00000 -0.00007 0.00007 0.00001 1.96679 A7 1.89403 -0.00000 0.00002 -0.00004 -0.00002 1.89401 A8 2.20006 0.00001 -0.00009 0.00013 0.00004 2.20010 A9 2.18906 -0.00000 0.00007 -0.00009 -0.00002 2.18905 A10 1.96360 -0.00000 -0.00008 0.00007 -0.00000 1.96360 A11 2.15759 0.00001 0.00006 -0.00002 0.00004 2.15763 A12 2.16109 -0.00000 0.00003 -0.00005 -0.00002 2.16107 A13 2.18979 -0.00000 0.00006 -0.00007 -0.00002 2.18977 A14 1.89456 -0.00000 0.00003 -0.00005 -0.00002 1.89455 A15 2.19875 0.00001 -0.00009 0.00013 0.00003 2.19879 A16 1.83575 0.00000 0.00001 0.00002 0.00003 1.83578 A17 2.02950 -0.00000 0.00006 -0.00004 0.00002 2.02952 A18 1.76311 -0.00000 0.00003 -0.00006 -0.00002 1.76309 A19 1.91566 -0.00000 -0.00016 0.00012 -0.00004 1.91562 A20 1.94175 0.00000 0.00018 -0.00006 0.00012 1.94187 A21 1.97004 0.00000 -0.00009 0.00001 -0.00008 1.96995 A22 2.00903 0.00000 0.00008 -0.00003 0.00004 2.00907 A23 1.75198 0.00000 0.00005 -0.00002 0.00003 1.75201 A24 1.86243 0.00000 -0.00006 0.00008 0.00002 1.86244 A25 1.94072 -0.00001 0.00003 -0.00011 -0.00008 1.94064 A26 2.07548 -0.00001 -0.00001 -0.00006 -0.00007 2.07541 A27 1.78440 0.00001 -0.00009 0.00016 0.00008 1.78447 A28 1.68325 -0.00001 0.00003 -0.00014 -0.00011 1.68314 A29 1.75494 0.00000 0.00001 -0.00004 -0.00003 1.75490 A30 2.01041 -0.00000 0.00005 -0.00007 -0.00003 2.01038 A31 1.85862 0.00000 -0.00007 0.00006 -0.00001 1.85861 A32 1.94048 -0.00000 0.00004 -0.00010 -0.00006 1.94042 A33 1.78397 0.00001 -0.00005 0.00019 0.00014 1.78411 A34 2.07587 -0.00000 0.00001 -0.00001 0.00000 2.07587 A35 2.19015 0.00001 0.00000 0.00004 0.00004 2.19019 A36 1.83834 -0.00000 0.00004 -0.00007 -0.00003 1.83831 A37 2.24999 -0.00000 -0.00002 0.00002 -0.00001 2.24998 A38 1.83850 -0.00000 0.00003 -0.00008 -0.00004 1.83845 A39 2.19024 0.00000 -0.00000 0.00002 0.00002 2.19025 A40 2.24990 0.00000 -0.00003 0.00003 0.00001 2.24990 A41 2.09258 -0.00000 0.00001 -0.00002 -0.00001 2.09257 A42 2.08854 0.00001 0.00004 0.00001 0.00006 2.08860 A43 2.10206 -0.00001 -0.00005 0.00000 -0.00005 2.10201 A44 2.08517 0.00000 0.00002 0.00001 0.00003 2.08521 A45 2.09375 -0.00000 0.00008 -0.00007 0.00001 2.09376 A46 2.10421 -0.00000 -0.00010 0.00006 -0.00005 2.10417 A47 2.10240 -0.00000 0.00004 -0.00004 -0.00000 2.10240 A48 2.08300 -0.00000 -0.00006 0.00004 -0.00002 2.08298 A49 2.09777 0.00000 0.00002 -0.00000 0.00002 2.09779 A50 2.08910 0.00000 -0.00006 0.00005 -0.00002 2.08909 A51 2.09705 0.00000 0.00003 -0.00001 0.00001 2.09707 A52 2.09703 -0.00000 0.00003 -0.00003 0.00000 2.09703 A53 2.10158 0.00000 0.00004 -0.00002 0.00002 2.10160 A54 2.09806 -0.00000 0.00002 -0.00001 0.00001 2.09807 A55 2.08354 -0.00000 -0.00006 0.00003 -0.00003 2.08351 A56 2.08600 0.00000 0.00002 -0.00000 0.00002 2.08602 A57 2.09387 -0.00000 0.00008 -0.00006 0.00002 2.09389 A58 2.10322 -0.00000 -0.00010 0.00007 -0.00003 2.10319 D1 0.00466 0.00000 -0.00014 0.00001 -0.00012 0.00453 D2 3.13853 -0.00000 -0.00006 -0.00010 -0.00016 3.13837 D3 -1.89127 -0.00000 -0.00020 0.00006 -0.00014 -1.89140 D4 1.24261 -0.00000 -0.00013 -0.00005 -0.00018 1.24243 D5 2.19960 -0.00000 -0.00011 -0.00005 -0.00016 2.19944 D6 -0.94971 -0.00000 -0.00003 -0.00016 -0.00019 -0.94991 D7 -0.01250 0.00000 0.00024 0.00002 0.00026 -0.01225 D8 2.11062 0.00000 0.00008 0.00015 0.00024 2.11086 D9 -2.03389 -0.00000 0.00003 0.00010 0.00013 -2.03377 D10 2.01463 0.00000 0.00033 -0.00002 0.00031 2.01494 D11 -2.14543 0.00000 0.00017 0.00012 0.00029 -2.14514 D12 -0.00676 0.00000 0.00012 0.00006 0.00018 -0.00658 D13 -2.13510 0.00000 0.00030 0.00000 0.00030 -2.13480 D14 -0.01197 0.00000 0.00014 0.00014 0.00028 -0.01169 D15 2.12670 0.00000 0.00008 0.00009 0.00017 2.12686 D16 1.31997 -0.00000 0.00001 -0.00020 -0.00019 1.31978 D17 -0.76723 0.00000 -0.00007 -0.00001 -0.00008 -0.76731 D18 -3.10907 0.00001 -0.00006 0.00001 -0.00006 -3.10913 D19 -0.62368 -0.00001 -0.00005 -0.00017 -0.00022 -0.62390 D20 -2.71088 -0.00000 -0.00013 0.00001 -0.00011 -2.71099 D21 1.23046 0.00000 -0.00012 0.00003 -0.00008 1.23038 D22 -2.79978 -0.00001 -0.00010 -0.00010 -0.00019 -2.79998 D23 1.39621 0.00000 -0.00017 0.00009 -0.00009 1.39612 D24 -0.94564 0.00001 -0.00017 0.00011 -0.00006 -0.94570 D25 0.00604 -0.00000 -0.00004 -0.00004 -0.00008 0.00596 D26 3.10346 0.00000 0.00023 0.00009 0.00032 3.10378 D27 -3.12789 -0.00000 -0.00011 0.00007 -0.00004 -3.12793 D28 -0.03048 0.00000 0.00016 0.00020 0.00036 -0.03012 D29 3.11400 0.00000 0.00027 0.00008 0.00035 3.11435 D30 -0.01443 0.00000 0.00020 0.00005 0.00025 -0.01418 D31 0.01669 -0.00000 0.00000 -0.00006 -0.00005 0.01663 D32 -3.11174 -0.00000 -0.00007 -0.00008 -0.00015 -3.11189 D33 -2.34211 -0.00000 -0.00055 -0.00011 -0.00066 -2.34277 D34 0.79855 -0.00000 -0.00051 -0.00016 -0.00066 0.79788 D35 0.75035 -0.00000 -0.00025 0.00004 -0.00022 0.75013 D36 -2.39218 -0.00000 -0.00021 -0.00001 -0.00022 -2.39240 D37 0.01644 -0.00000 -0.00027 -0.00004 -0.00031 0.01612 D38 -2.17920 -0.00000 -0.00026 -0.00007 -0.00033 -2.17953 D39 1.91089 -0.00000 -0.00015 -0.00012 -0.00028 1.91062 D40 -3.11191 -0.00000 -0.00035 -0.00006 -0.00041 -3.11231 D41 0.97564 -0.00000 -0.00033 -0.00009 -0.00042 0.97522 D42 -1.21745 -0.00000 -0.00023 -0.00014 -0.00037 -1.21782 D43 2.72004 0.00000 -0.00005 -0.00008 -0.00013 2.71992 D44 0.63513 0.00001 -0.00015 0.00008 -0.00007 0.63506 D45 -1.21946 -0.00000 -0.00006 -0.00011 -0.00017 -1.21963 D46 0.77884 -0.00000 -0.00014 -0.00005 -0.00019 0.77865 D47 -1.30607 0.00000 -0.00024 0.00011 -0.00014 -1.30621 D48 3.12252 -0.00001 -0.00015 -0.00009 -0.00024 3.12228 D49 -1.38370 -0.00000 -0.00000 -0.00016 -0.00016 -1.38386 D50 2.81458 0.00001 -0.00010 -0.00001 -0.00011 2.81447 D51 0.95998 -0.00001 -0.00001 -0.00020 -0.00021 0.95978 D52 -1.05177 -0.00001 0.00014 -0.00016 -0.00002 -1.05179 D53 3.09761 -0.00001 0.00001 -0.00006 -0.00005 3.09755 D54 0.86471 0.00000 0.00006 -0.00003 0.00003 0.86473 D55 1.27879 -0.00000 -0.00013 -0.00004 -0.00016 1.27863 D56 -1.76781 0.00000 -0.00013 0.00019 0.00006 -1.76776 D57 -2.69673 -0.00000 -0.00009 -0.00005 -0.00014 -2.69688 D58 0.53985 0.00000 -0.00009 0.00017 0.00008 0.53992 D59 -0.55257 -0.00001 -0.00013 -0.00010 -0.00023 -0.55280 D60 2.68401 -0.00000 -0.00013 0.00012 -0.00001 2.68400 D61 1.04792 0.00001 -0.00007 0.00020 0.00013 1.04805 D62 -3.09825 0.00000 0.00001 0.00004 0.00005 -3.09819 D63 -0.86528 0.00000 0.00002 0.00010 0.00011 -0.86517 D64 1.76649 -0.00001 0.00009 -0.00023 -0.00014 1.76636 D65 -1.27854 -0.00001 -0.00008 -0.00014 -0.00022 -1.27876 D66 -2.68343 -0.00000 0.00006 -0.00018 -0.00012 -2.68356 D67 0.55472 -0.00000 -0.00011 -0.00010 -0.00021 0.55451 D68 -0.53967 0.00000 0.00008 -0.00017 -0.00009 -0.53976 D69 2.69848 -0.00000 -0.00009 -0.00009 -0.00018 2.69831 D70 -0.00121 0.00000 0.00014 0.00011 0.00025 -0.00096 D71 3.04097 -0.00000 0.00015 -0.00013 0.00002 3.04100 D72 -3.04174 0.00000 -0.00004 0.00020 0.00016 -3.04158 D73 0.00045 -0.00000 -0.00003 -0.00004 -0.00007 0.00038 D74 -3.13732 0.00000 0.00001 0.00000 0.00001 -3.13731 D75 -0.00695 0.00000 -0.00003 0.00006 0.00003 -0.00692 D76 0.00521 0.00000 -0.00003 0.00005 0.00001 0.00523 D77 3.13559 0.00000 -0.00007 0.00010 0.00003 3.13562 D78 -3.13730 -0.00000 -0.00003 0.00000 -0.00003 -3.13733 D79 -0.00986 0.00000 -0.00008 0.00006 -0.00002 -0.00988 D80 0.00335 -0.00000 0.00001 -0.00004 -0.00003 0.00332 D81 3.13079 0.00000 -0.00004 0.00002 -0.00002 3.13077 D82 -0.00877 0.00000 0.00003 -0.00003 0.00000 -0.00877 D83 3.13705 -0.00000 0.00004 -0.00004 0.00000 3.13705 D84 -3.13908 -0.00000 0.00007 -0.00008 -0.00001 -3.13909 D85 0.00674 -0.00000 0.00008 -0.00010 -0.00002 0.00673 D86 0.00373 -0.00000 -0.00001 0.00000 -0.00001 0.00372 D87 -3.13729 -0.00000 -0.00001 0.00001 -0.00000 -3.13729 D88 3.14106 0.00000 -0.00002 0.00002 -0.00000 3.14105 D89 0.00004 0.00000 -0.00002 0.00002 -0.00000 0.00004 D90 0.00497 -0.00000 -0.00001 0.00000 -0.00001 0.00496 D91 -3.13960 0.00000 -0.00004 0.00004 0.00000 -3.13960 D92 -3.13720 -0.00000 -0.00001 -0.00000 -0.00001 -3.13722 D93 0.00142 0.00000 -0.00004 0.00004 -0.00000 0.00141 D94 -0.00847 0.00000 0.00001 0.00002 0.00003 -0.00844 D95 -3.13583 -0.00000 0.00006 -0.00004 0.00002 -3.13581 D96 3.13608 0.00000 0.00004 -0.00002 0.00002 3.13609 D97 0.00871 -0.00000 0.00008 -0.00008 0.00001 0.00872 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001751 0.001800 YES RMS Displacement 0.000397 0.001200 YES Predicted change in Energy=-2.688178D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.522 -DE/DX = 0.0 ! ! R2 R(1,6) 1.542 -DE/DX = 0.0 ! ! R3 R(1,11) 1.5756 -DE/DX = 0.0 ! ! R4 R(1,29) 1.0921 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4079 -DE/DX = 0.0 ! ! R6 R(2,28) 1.2116 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4072 -DE/DX = 0.0 ! ! R8 R(3,17) 1.4323 -DE/DX = 0.0 ! ! R9 R(4,5) 1.2118 -DE/DX = 0.0 ! ! R10 R(4,6) 1.5225 -DE/DX = 0.0 ! ! R11 R(6,7) 1.0921 -DE/DX = 0.0 ! ! R12 R(6,8) 1.5749 -DE/DX = 0.0 ! ! R13 R(8,9) 1.0892 -DE/DX = 0.0 ! ! R14 R(8,10) 1.4367 -DE/DX = 0.0 ! ! R15 R(8,15) 1.524 -DE/DX = 0.0 ! ! R16 R(10,11) 1.4364 -DE/DX = 0.0 ! ! R17 R(11,12) 1.0892 -DE/DX = 0.0 ! ! R18 R(11,13) 1.5243 -DE/DX = 0.0 ! ! R19 R(13,14) 1.0836 -DE/DX = 0.0 ! ! R20 R(13,15) 1.3365 -DE/DX = 0.0 ! ! R21 R(15,16) 1.0836 -DE/DX = 0.0 ! ! R22 R(17,18) 1.3985 -DE/DX = 0.0 ! ! R23 R(17,22) 1.3985 -DE/DX = 0.0 ! ! R24 R(18,19) 1.3941 -DE/DX = 0.0 ! ! R25 R(18,27) 1.0829 -DE/DX = 0.0 ! ! R26 R(19,20) 1.3957 -DE/DX = 0.0 ! ! R27 R(19,26) 1.0864 -DE/DX = 0.0 ! ! R28 R(20,21) 1.3957 -DE/DX = 0.0 ! ! R29 R(20,25) 1.0865 -DE/DX = 0.0 ! ! R30 R(21,22) 1.3941 -DE/DX = 0.0 ! ! R31 R(21,24) 1.0864 -DE/DX = 0.0 ! ! R32 R(22,23) 1.0832 -DE/DX = 0.0 ! ! A1 A(2,1,6) 105.2339 -DE/DX = 0.0 ! ! A2 A(2,1,11) 111.5603 -DE/DX = 0.0 ! ! A3 A(2,1,29) 109.7261 -DE/DX = 0.0 ! ! A4 A(6,1,11) 100.9574 -DE/DX = 0.0 ! ! A5 A(6,1,29) 116.2374 -DE/DX = 0.0 ! ! A6 A(11,1,29) 112.6886 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.5201 -DE/DX = 0.0 ! ! A8 A(1,2,28) 126.0542 -DE/DX = 0.0 ! ! A9 A(3,2,28) 125.4241 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.506 -DE/DX = 0.0 ! ! A11 A(2,3,17) 123.6209 -DE/DX = 0.0 ! ! A12 A(4,3,17) 123.8213 -DE/DX = 0.0 ! ! A13 A(3,4,5) 125.4656 -DE/DX = 0.0 ! ! A14 A(3,4,6) 108.5505 -DE/DX = 0.0 ! ! A15 A(5,4,6) 125.9791 -DE/DX = 0.0 ! ! A16 A(1,6,4) 105.1809 -DE/DX = 0.0 ! ! A17 A(1,6,7) 116.2816 -DE/DX = 0.0 ! ! A18 A(1,6,8) 101.019 -DE/DX = 0.0 ! ! A19 A(4,6,7) 109.7593 -DE/DX = 0.0 ! ! A20 A(4,6,8) 111.2539 -DE/DX = 0.0 ! ! A21 A(7,6,8) 112.8749 -DE/DX = 0.0 ! ! A22 A(6,8,9) 115.1087 -DE/DX = 0.0 ! ! A23 A(6,8,10) 100.3812 -DE/DX = 0.0 ! ! A24 A(6,8,15) 106.7093 -DE/DX = 0.0 ! ! A25 A(9,8,10) 111.195 -DE/DX = 0.0 ! ! A26 A(9,8,15) 118.916 -DE/DX = 0.0 ! ! A27 A(10,8,15) 102.2384 -DE/DX = 0.0 ! ! A28 A(8,10,11) 96.4431 -DE/DX = 0.0 ! ! A29 A(1,11,10) 100.5504 -DE/DX = 0.0 ! ! A30 A(1,11,12) 115.1881 -DE/DX = 0.0 ! ! A31 A(1,11,13) 106.491 -DE/DX = 0.0 ! ! A32 A(10,11,12) 111.1816 -DE/DX = 0.0 ! ! A33 A(10,11,13) 102.214 -DE/DX = 0.0 ! ! A34 A(12,11,13) 118.9387 -DE/DX = 0.0 ! ! A35 A(11,13,14) 125.4864 -DE/DX = 0.0 ! ! A36 A(11,13,15) 105.3288 -DE/DX = 0.0 ! ! A37 A(14,13,15) 128.9149 -DE/DX = 0.0 ! ! A38 A(8,15,13) 105.3381 -DE/DX = 0.0 ! ! A39 A(8,15,16) 125.4912 -DE/DX = 0.0 ! ! A40 A(13,15,16) 128.9096 -DE/DX = 0.0 ! ! A41 A(3,17,18) 119.8959 -DE/DX = 0.0 ! ! A42 A(3,17,22) 119.6648 -DE/DX = 0.0 ! ! A43 A(18,17,22) 120.4393 -DE/DX = 0.0 ! ! A44 A(17,18,19) 119.4715 -DE/DX = 0.0 ! ! A45 A(17,18,27) 119.9628 -DE/DX = 0.0 ! ! A46 A(19,18,27) 120.5625 -DE/DX = 0.0 ! ! A47 A(18,19,20) 120.4588 -DE/DX = 0.0 ! ! A48 A(18,19,26) 119.3472 -DE/DX = 0.0 ! ! A49 A(20,19,26) 120.1936 -DE/DX = 0.0 ! ! A50 A(19,20,21) 119.6968 -DE/DX = 0.0 ! ! A51 A(19,20,25) 120.1523 -DE/DX = 0.0 ! ! A52 A(21,20,25) 120.151 -DE/DX = 0.0 ! ! A53 A(20,21,22) 120.4116 -DE/DX = 0.0 ! ! A54 A(20,21,24) 120.2103 -DE/DX = 0.0 ! ! A55 A(22,21,24) 119.378 -DE/DX = 0.0 ! ! A56 A(17,22,21) 119.5193 -DE/DX = 0.0 ! ! A57 A(17,22,23) 119.97 -DE/DX = 0.0 ! ! A58 A(21,22,23) 120.5057 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.2668 -DE/DX = 0.0 ! ! D2 D(6,1,2,28) 179.8245 -DE/DX = 0.0 ! ! D3 D(11,1,2,3) -108.3615 -DE/DX = 0.0 ! ! D4 D(11,1,2,28) 71.1962 -DE/DX = 0.0 ! ! D5 D(29,1,2,3) 126.0277 -DE/DX = 0.0 ! ! D6 D(29,1,2,28) -54.4146 -DE/DX = 0.0 ! ! D7 D(2,1,6,4) -0.7164 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) 120.9299 -DE/DX = 0.0 ! ! D9 D(2,1,6,8) -116.5335 -DE/DX = 0.0 ! ! D10 D(11,1,6,4) 115.4297 -DE/DX = 0.0 ! ! D11 D(11,1,6,7) -122.924 -DE/DX = 0.0 ! ! D12 D(11,1,6,8) -0.3874 -DE/DX = 0.0 ! ! D13 D(29,1,6,4) -122.3323 -DE/DX = 0.0 ! ! D14 D(29,1,6,7) -0.686 -DE/DX = 0.0 ! ! D15 D(29,1,6,8) 121.8507 -DE/DX = 0.0 ! ! D16 D(2,1,11,10) 75.6287 -DE/DX = 0.0 ! ! D17 D(2,1,11,12) -43.9588 -DE/DX = 0.0 ! ! D18 D(2,1,11,13) -178.1367 -DE/DX = 0.0 ! ! D19 D(6,1,11,10) -35.7343 -DE/DX = 0.0 ! ! D20 D(6,1,11,12) -155.3219 -DE/DX = 0.0 ! ! D21 D(6,1,11,13) 70.5003 -DE/DX = 0.0 ! ! D22 D(29,1,11,10) -160.4158 -DE/DX = 0.0 ! ! D23 D(29,1,11,12) 79.9967 -DE/DX = 0.0 ! ! D24 D(29,1,11,13) -54.1811 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) 0.3462 -DE/DX = 0.0 ! ! D26 D(1,2,3,17) 177.815 -DE/DX = 0.0 ! ! D27 D(28,2,3,4) -179.215 -DE/DX = 0.0 ! ! D28 D(28,2,3,17) -1.7462 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) 178.419 -DE/DX = 0.0 ! ! D30 D(2,3,4,6) -0.8267 -DE/DX = 0.0 ! ! D31 D(17,3,4,5) 0.9562 -DE/DX = 0.0 ! ! D32 D(17,3,4,6) -178.2896 -DE/DX = 0.0 ! ! D33 D(2,3,17,18) -134.193 -DE/DX = 0.0 ! ! D34 D(2,3,17,22) 45.7533 -DE/DX = 0.0 ! ! D35 D(4,3,17,18) 42.992 -DE/DX = 0.0 ! ! D36 D(4,3,17,22) -137.0617 -DE/DX = 0.0 ! ! D37 D(3,4,6,1) 0.9418 -DE/DX = 0.0 ! ! D38 D(3,4,6,7) -124.8588 -DE/DX = 0.0 ! ! D39 D(3,4,6,8) 109.4861 -DE/DX = 0.0 ! ! D40 D(5,4,6,1) -178.2991 -DE/DX = 0.0 ! ! D41 D(5,4,6,7) 55.9003 -DE/DX = 0.0 ! ! D42 D(5,4,6,8) -69.7548 -DE/DX = 0.0 ! ! D43 D(1,6,8,9) 155.8471 -DE/DX = 0.0 ! ! D44 D(1,6,8,10) 36.3904 -DE/DX = 0.0 ! ! D45 D(1,6,8,15) -69.8699 -DE/DX = 0.0 ! ! D46 D(4,6,8,9) 44.6242 -DE/DX = 0.0 ! ! D47 D(4,6,8,10) -74.8325 -DE/DX = 0.0 ! ! D48 D(4,6,8,15) 178.9072 -DE/DX = 0.0 ! ! D49 D(7,6,8,9) -79.28 -DE/DX = 0.0 ! ! D50 D(7,6,8,10) 161.2633 -DE/DX = 0.0 ! ! D51 D(7,6,8,15) 55.003 -DE/DX = 0.0 ! ! D52 D(6,8,10,11) -60.262 -DE/DX = 0.0 ! ! D53 D(9,8,10,11) 177.4798 -DE/DX = 0.0 ! ! D54 D(15,8,10,11) 49.544 -DE/DX = 0.0 ! ! D55 D(6,8,15,13) 73.2693 -DE/DX = 0.0 ! ! D56 D(6,8,15,16) -101.2882 -DE/DX = 0.0 ! ! D57 D(9,8,15,13) -154.5115 -DE/DX = 0.0 ! ! D58 D(9,8,15,16) 30.9311 -DE/DX = 0.0 ! ! D59 D(10,8,15,13) -31.6602 -DE/DX = 0.0 ! ! D60 D(10,8,15,16) 153.7823 -DE/DX = 0.0 ! ! D61 D(8,10,11,1) 60.0413 -DE/DX = 0.0 ! ! D62 D(8,10,11,12) -177.5165 -DE/DX = 0.0 ! ! D63 D(8,10,11,13) -49.5768 -DE/DX = 0.0 ! ! D64 D(1,11,13,14) 101.2126 -DE/DX = 0.0 ! ! D65 D(1,11,13,15) -73.2547 -DE/DX = 0.0 ! ! D66 D(10,11,13,14) -153.7494 -DE/DX = 0.0 ! ! D67 D(10,11,13,15) 31.7833 -DE/DX = 0.0 ! ! D68 D(12,11,13,14) -30.921 -DE/DX = 0.0 ! ! D69 D(12,11,13,15) 154.6117 -DE/DX = 0.0 ! ! D70 D(11,13,15,8) -0.0694 -DE/DX = 0.0 ! ! D71 D(11,13,15,16) 174.235 -DE/DX = 0.0 ! ! D72 D(14,13,15,8) -174.2786 -DE/DX = 0.0 ! ! D73 D(14,13,15,16) 0.0258 -DE/DX = 0.0 ! ! D74 D(3,17,18,19) -179.7554 -DE/DX = 0.0 ! ! D75 D(3,17,18,27) -0.3979 -DE/DX = 0.0 ! ! D76 D(22,17,18,19) 0.2988 -DE/DX = 0.0 ! ! D77 D(22,17,18,27) 179.6562 -DE/DX = 0.0 ! ! D78 D(3,17,22,21) -179.754 -DE/DX = 0.0 ! ! D79 D(3,17,22,23) -0.565 -DE/DX = 0.0 ! ! D80 D(18,17,22,21) 0.192 -DE/DX = 0.0 ! ! D81 D(18,17,22,23) 179.381 -DE/DX = 0.0 ! ! D82 D(17,18,19,20) -0.5024 -DE/DX = 0.0 ! ! D83 D(17,18,19,26) 179.7399 -DE/DX = 0.0 ! ! D84 D(27,18,19,20) -179.8559 -DE/DX = 0.0 ! ! D85 D(27,18,19,26) 0.3864 -DE/DX = 0.0 ! ! D86 D(18,19,20,21) 0.2136 -DE/DX = 0.0 ! ! D87 D(18,19,20,25) -179.7532 -DE/DX = 0.0 ! ! D88 D(26,19,20,21) 179.9693 -DE/DX = 0.0 ! ! D89 D(26,19,20,25) 0.0025 -DE/DX = 0.0 ! ! D90 D(19,20,21,22) 0.2846 -DE/DX = 0.0 ! ! D91 D(19,20,21,24) -179.8857 -DE/DX = 0.0 ! ! D92 D(25,20,21,22) -179.7486 -DE/DX = 0.0 ! ! D93 D(25,20,21,24) 0.0811 -DE/DX = 0.0 ! ! D94 D(20,21,22,17) -0.485 -DE/DX = 0.0 ! ! D95 D(20,21,22,23) -179.6696 -DE/DX = 0.0 ! ! D96 D(24,21,22,17) 179.6839 -DE/DX = 0.0 ! ! D97 D(24,21,22,23) 0.4993 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024821 -0.044715 -0.017555 2 6 0 0.017919 -0.060143 1.504364 3 7 0 1.349554 -0.006397 1.958164 4 6 0 2.276791 0.052535 0.901345 5 8 0 3.479580 0.132827 1.024953 6 6 0 1.513334 0.017424 -0.415379 7 1 0 1.882988 -0.802624 -1.034746 8 6 0 1.571604 1.411131 -1.146421 9 1 0 2.553440 1.882323 -1.165551 10 8 0 0.649683 2.164134 -0.342035 11 6 0 -0.494501 1.330379 -0.585018 12 1 0 -1.382414 1.728203 -0.095487 13 6 0 -0.484153 1.203256 -2.103939 14 1 0 -1.351253 1.012530 -2.725113 15 6 0 0.804763 1.252543 -2.453835 16 1 0 1.250402 1.112377 -3.431509 17 6 0 1.714361 0.041324 3.342430 18 6 0 2.681417 0.953120 3.777380 19 6 0 3.033459 0.988481 5.125829 20 6 0 2.420680 0.129843 6.039805 21 6 0 1.452149 -0.772881 5.598277 22 6 0 1.098491 -0.825460 4.250784 23 1 0 0.343207 -1.521764 3.907312 24 1 0 0.968527 -1.443746 6.302783 25 1 0 2.695984 0.164402 7.090254 26 1 0 3.788009 1.694675 5.460783 27 1 0 3.157421 1.616917 3.066440 28 8 0 -0.964171 -0.102577 2.212589 29 1 0 -0.541254 -0.897947 -0.397413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522012 0.000000 3 N 2.379044 1.407862 0.000000 4 C 2.434174 2.340690 1.407163 0.000000 5 O 3.612991 3.500024 2.329652 1.211787 0.000000 6 C 1.542010 2.434686 2.379307 1.522453 2.440082 7 H 2.249864 3.236794 3.142617 2.152865 2.768851 8 C 2.405486 3.406647 3.420109 2.556643 3.160586 9 H 3.380131 4.162990 3.843723 2.774297 2.952419 10 O 2.318351 2.959007 3.239127 2.941484 3.742082 11 C 1.575624 2.561570 3.413983 3.394439 4.451905 12 H 2.264866 2.778243 3.832749 4.146241 5.238282 13 C 2.483845 3.855918 4.618054 4.240130 5.162070 14 H 3.215932 4.573154 5.501423 5.218764 6.178497 15 C 2.868213 4.243772 4.620331 3.855401 4.528838 16 H 3.807360 5.220791 5.505458 4.577157 5.078268 17 C 3.761841 2.503338 1.432325 2.505065 2.914630 18 C 4.738640 3.645206 2.450323 3.040782 2.980905 19 C 6.047627 4.827847 3.722824 4.392585 4.212878 20 C 6.516304 5.136106 4.222045 5.141055 5.125428 21 C 5.839953 4.396037 3.721349 4.839680 5.083903 22 C 4.470017 3.048963 2.447448 3.657595 4.122364 23 H 4.205666 2.831309 2.666129 3.905508 4.569737 24 H 6.541754 5.083586 4.592044 5.755514 6.053632 25 H 7.596038 6.198760 5.308521 6.204098 6.115791 26 H 6.870171 5.739880 4.594350 5.076306 4.712864 27 H 4.699493 3.887041 2.670545 2.812550 2.544401 28 O 2.440286 1.211563 2.329658 3.499607 4.605738 29 H 1.092126 2.152055 3.149406 3.245237 4.387793 6 7 8 9 10 6 C 0.000000 7 H 1.092125 0.000000 8 C 1.574877 2.238335 0.000000 9 H 2.263278 2.770480 1.089216 0.000000 10 O 2.315088 3.286722 1.436659 2.093296 0.000000 11 C 2.405001 3.225587 2.142542 3.151446 1.436435 12 H 3.378527 4.236760 3.151383 4.081634 2.092902 13 C 2.871826 3.281780 2.277320 3.250951 2.305033 14 H 3.811950 4.075836 3.345780 4.293647 3.317981 15 C 2.486542 2.720311 1.523983 2.261454 2.305373 16 H 3.219487 3.132390 2.326811 2.724939 3.318419 17 C 3.763259 4.460981 4.695374 4.941177 4.383509 18 C 4.451874 5.184273 5.068065 5.031139 4.750166 19 C 5.827411 6.517999 6.454206 6.372662 6.079645 20 C 6.519610 7.155967 7.348774 7.416600 6.928394 21 C 6.065673 6.647067 7.090496 7.349307 6.675126 22 C 4.759793 5.343481 5.861399 6.227813 5.498463 23 H 4.735394 5.226090 5.970850 6.496682 5.633535 24 H 6.896778 7.422035 8.000292 8.327707 7.567831 25 H 7.599658 8.222635 8.406033 8.433854 7.963994 26 H 6.520476 7.215089 6.974812 6.742972 6.613788 27 H 4.169469 4.929309 4.506148 4.283104 4.266838 28 O 3.613675 4.375107 4.472630 5.265477 3.777381 29 H 2.249346 2.508432 3.218233 4.230493 3.285991 11 12 13 14 15 11 C 0.000000 12 H 1.089171 0.000000 13 C 1.524267 2.261929 0.000000 14 H 2.327029 2.725453 1.083557 0.000000 15 C 2.277416 3.251430 1.336473 2.186230 0.000000 16 H 3.345852 4.294183 2.186180 2.697698 1.083553 17 C 4.686745 4.924921 5.987194 6.867046 5.990919 18 C 5.409186 5.666972 6.683810 7.651691 6.514562 19 C 6.721396 6.878172 8.042964 8.992417 7.904942 20 C 7.336746 7.393245 8.712682 9.582818 8.718575 21 C 6.815151 6.834406 8.184040 8.962454 8.328142 22 C 5.529037 5.618377 6.855871 7.618570 7.025403 23 H 5.386789 5.437136 6.651722 7.299514 6.955142 24 H 7.568224 7.518380 8.932518 9.639377 9.163796 25 H 8.393360 8.409143 9.783951 10.650864 9.790322 26 H 7.417838 7.589897 8.701603 9.689491 8.469735 27 H 5.172213 5.533559 6.337587 7.364477 6.011756 28 O 3.178137 2.975550 4.535200 5.076830 5.171169 29 H 2.236698 2.774053 2.707498 3.118367 3.265768 16 17 18 19 20 16 H 0.000000 17 C 6.873767 0.000000 18 C 7.351275 1.398482 0.000000 19 C 8.742006 2.411977 1.394094 0.000000 20 C 9.593785 2.789722 2.421639 1.395747 0.000000 21 C 9.226697 2.412577 2.793894 2.413740 1.395674 22 C 7.924388 1.398470 2.427574 2.792881 2.421028 23 H 7.849840 2.154622 3.407222 3.876024 3.404588 24 H 10.068250 3.394906 3.880286 3.400719 2.157333 25 H 10.662827 3.876199 3.405499 2.156841 1.086477 26 H 9.265602 3.394261 2.146694 1.086394 2.157211 27 H 6.790775 2.154319 1.082886 2.156706 3.405154 28 O 6.183550 2.910633 4.105287 5.065414 5.114569 29 H 4.056745 4.467265 5.589361 6.844222 7.160110 21 22 23 24 25 21 C 0.000000 22 C 1.394121 0.000000 23 H 2.156372 1.083174 0.000000 24 H 1.086407 2.147060 2.476973 0.000000 25 H 2.156762 3.405055 4.302306 2.488043 0.000000 26 H 3.400585 3.879264 4.962400 4.302108 2.487857 27 H 3.876762 3.406915 4.298626 4.963148 4.302767 28 O 4.213169 2.988541 2.568154 4.718447 6.104067 29 H 6.319619 4.929478 4.438702 6.889845 8.226388 26 27 28 29 26 H 0.000000 27 H 2.477209 0.000000 28 O 6.030265 4.546785 0.000000 29 H 7.731925 5.657121 2.761083 0.000000 Stoichiometry C14H11NO3 Framework group C1[X(C14H11NO3)] Deg. of freedom 81 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 1.729735 0.941458 -0.536398 2 6 0 0.277137 1.259363 -0.211716 3 7 0 -0.483644 0.085321 -0.369553 4 6 0 0.299691 -1.015201 -0.763693 5 8 0 -0.109248 -2.142239 -0.939715 6 6 0 1.743077 -0.554124 -0.911701 7 1 0 2.108062 -0.798541 -1.911593 8 6 0 2.650824 -1.143478 0.232368 9 1 0 2.497026 -2.200368 0.446191 10 8 0 2.238088 -0.324402 1.338149 11 6 0 2.624406 0.932771 0.760552 12 1 0 2.446071 1.755014 1.452222 13 6 0 4.050251 0.651827 0.300741 14 1 0 4.831172 1.393837 0.183782 15 6 0 4.066241 -0.643048 -0.029719 16 1 0 4.863637 -1.219974 -0.482934 17 6 0 -1.888672 0.008791 -0.101984 18 6 0 -2.400749 -1.064955 0.633269 19 6 0 -3.770379 -1.133291 0.884152 20 6 0 -4.626077 -0.134827 0.416221 21 6 0 -4.105887 0.936456 -0.311558 22 6 0 -2.739542 1.011285 -0.578158 23 1 0 -2.333450 1.844740 -1.138256 24 1 0 -4.764077 1.719188 -0.678160 25 1 0 -5.692163 -0.191006 0.618054 26 1 0 -4.166562 -1.970523 1.451895 27 1 0 -1.735639 -1.839868 0.993521 28 8 0 -0.157125 2.336472 0.133445 29 1 0 2.097372 1.633447 -1.297142 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1634500 0.2789532 0.2492412 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16539 -19.14339 -19.14325 -14.39756 -10.31029 Alpha occ. eigenvalues -- -10.31019 -10.26297 -10.26288 -10.23542 -10.22111 Alpha occ. eigenvalues -- -10.22091 -10.20799 -10.20712 -10.19386 -10.19324 Alpha occ. eigenvalues -- -10.19253 -10.19218 -10.19159 -1.07770 -1.06457 Alpha occ. eigenvalues -- -1.05133 -0.96229 -0.85990 -0.83070 -0.79767 Alpha occ. eigenvalues -- -0.76554 -0.74891 -0.74238 -0.67046 -0.64456 Alpha occ. eigenvalues -- -0.62384 -0.59656 -0.59390 -0.57292 -0.56432 Alpha occ. eigenvalues -- -0.54521 -0.52163 -0.50222 -0.48332 -0.47254 Alpha occ. eigenvalues -- -0.45996 -0.45477 -0.43640 -0.43165 -0.43047 Alpha occ. eigenvalues -- -0.42222 -0.41974 -0.41263 -0.40532 -0.39481 Alpha occ. eigenvalues -- -0.37734 -0.36780 -0.36496 -0.36084 -0.35176 Alpha occ. eigenvalues -- -0.34851 -0.30044 -0.28688 -0.28108 -0.26547 Alpha occ. eigenvalues -- -0.26085 -0.25029 -0.23915 Alpha virt. eigenvalues -- -0.02927 -0.01807 -0.00406 -0.00046 0.03049 Alpha virt. eigenvalues -- 0.09101 0.09456 0.11436 0.13326 0.13725 Alpha virt. eigenvalues -- 0.14055 0.14410 0.14625 0.15500 0.15702 Alpha virt. eigenvalues -- 0.15833 0.16506 0.17588 0.18381 0.18994 Alpha virt. eigenvalues -- 0.19230 0.21543 0.22365 0.23708 0.25560 Alpha virt. eigenvalues -- 0.25573 0.28288 0.30186 0.30332 0.31445 Alpha virt. eigenvalues -- 0.33064 0.34363 0.36409 0.37753 0.41077 Alpha virt. eigenvalues -- 0.42912 0.46510 0.48620 0.49400 0.51438 Alpha virt. eigenvalues -- 0.52240 0.52925 0.53394 0.53944 0.55327 Alpha virt. eigenvalues -- 0.55450 0.56859 0.57753 0.58010 0.58510 Alpha virt. eigenvalues -- 0.59123 0.59590 0.60278 0.60942 0.61268 Alpha virt. eigenvalues -- 0.61811 0.62444 0.63629 0.64450 0.64785 Alpha virt. eigenvalues -- 0.65285 0.66126 0.67369 0.69433 0.70695 Alpha virt. eigenvalues -- 0.72682 0.73730 0.74715 0.77219 0.79614 Alpha virt. eigenvalues -- 0.79952 0.81074 0.81258 0.82288 0.83540 Alpha virt. eigenvalues -- 0.83920 0.84200 0.85080 0.86016 0.86802 Alpha virt. eigenvalues -- 0.88075 0.88894 0.89613 0.90724 0.92024 Alpha virt. eigenvalues -- 0.92921 0.94024 0.95239 0.95777 0.97233 Alpha virt. eigenvalues -- 0.99378 1.00200 1.02082 1.03574 1.04279 Alpha virt. eigenvalues -- 1.06581 1.07785 1.10271 1.10683 1.11736 Alpha virt. eigenvalues -- 1.12619 1.14168 1.14702 1.18670 1.20897 Alpha virt. eigenvalues -- 1.21311 1.23495 1.23998 1.24925 1.29984 Alpha virt. eigenvalues -- 1.33842 1.34592 1.38890 1.41339 1.42146 Alpha virt. eigenvalues -- 1.42399 1.43828 1.47069 1.47583 1.48854 Alpha virt. eigenvalues -- 1.49561 1.50929 1.51299 1.51828 1.54988 Alpha virt. eigenvalues -- 1.58713 1.60338 1.65820 1.68186 1.68658 Alpha virt. eigenvalues -- 1.70228 1.72124 1.74082 1.75487 1.76966 Alpha virt. eigenvalues -- 1.78176 1.78308 1.79489 1.80953 1.82457 Alpha virt. eigenvalues -- 1.82979 1.85855 1.86563 1.88786 1.89649 Alpha virt. eigenvalues -- 1.90797 1.92659 1.93188 1.93999 1.94785 Alpha virt. eigenvalues -- 1.96357 1.96508 1.97916 1.98178 2.02582 Alpha virt. eigenvalues -- 2.04003 2.05591 2.07180 2.08145 2.11116 Alpha virt. eigenvalues -- 2.12306 2.13907 2.15301 2.16058 2.17950 Alpha virt. eigenvalues -- 2.18521 2.20149 2.23837 2.28028 2.30173 Alpha virt. eigenvalues -- 2.30594 2.31937 2.34688 2.37605 2.38398 Alpha virt. eigenvalues -- 2.39102 2.39686 2.42220 2.43329 2.44616 Alpha virt. eigenvalues -- 2.52465 2.53110 2.55602 2.57018 2.57858 Alpha virt. eigenvalues -- 2.59015 2.60837 2.62084 2.62946 2.65162 Alpha virt. eigenvalues -- 2.68536 2.69552 2.70018 2.72172 2.73557 Alpha virt. eigenvalues -- 2.74230 2.76426 2.78155 2.79189 2.79647 Alpha virt. eigenvalues -- 2.85023 2.87157 2.91960 2.94625 2.98529 Alpha virt. eigenvalues -- 2.99113 3.02565 3.05587 3.17043 3.30461 Alpha virt. eigenvalues -- 3.42780 3.96183 4.07792 4.10724 4.10896 Alpha virt. eigenvalues -- 4.14213 4.15580 4.21478 4.22970 4.31550 Alpha virt. eigenvalues -- 4.33974 4.35163 4.38958 4.53287 4.54915 Alpha virt. eigenvalues -- 4.61265 4.75504 4.80432 4.96557 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.467330 0.310069 -0.099750 -0.041057 0.003534 0.273381 2 C 0.310069 4.381839 0.218380 -0.017284 -0.000166 -0.041633 3 N -0.099750 0.218380 7.454004 0.219700 -0.081685 -0.100314 4 C -0.041057 -0.017284 0.219700 4.384739 0.575858 0.305826 5 O 0.003534 -0.000166 -0.081685 0.575858 8.046932 -0.072475 6 C 0.273381 -0.041633 -0.100314 0.305826 -0.072475 5.472371 7 H -0.020643 0.002615 0.001560 -0.023804 0.000020 0.340241 8 C -0.054603 -0.003364 -0.000420 -0.023050 -0.000338 0.312498 9 H 0.004272 0.000010 0.000434 -0.001741 0.004256 -0.047557 10 O -0.079059 0.008900 -0.002144 0.008770 -0.000204 -0.078630 11 C 0.311296 -0.022768 -0.000771 -0.002647 0.000024 -0.054853 12 H -0.046300 -0.002055 0.000426 0.000045 0.000002 0.004064 13 C -0.045338 0.004446 -0.000198 0.001293 -0.000014 -0.030962 14 H 0.002544 -0.000111 0.000001 0.000003 -0.000000 0.000216 15 C -0.031119 0.001326 -0.000225 0.004507 0.000087 -0.045340 16 H 0.000205 0.000002 0.000002 -0.000114 0.000002 0.002525 17 C 0.005488 -0.016803 0.175361 -0.017207 0.001811 0.005708 18 C -0.000480 0.002470 -0.053914 -0.000439 -0.000799 0.000488 19 C 0.000003 -0.000056 0.004910 0.000022 -0.000017 -0.000002 20 C 0.000000 0.000015 0.000330 0.000013 0.000005 0.000000 21 C -0.000002 0.000046 0.004778 -0.000051 -0.000007 0.000002 22 C 0.000567 -0.000854 -0.054082 0.002548 -0.000048 -0.000514 23 H -0.000007 0.004179 -0.010343 -0.000027 0.000002 -0.000014 24 H -0.000000 -0.000007 -0.000118 0.000000 -0.000000 -0.000000 25 H 0.000000 0.000000 0.000004 0.000000 0.000000 0.000000 26 H -0.000000 0.000000 -0.000120 -0.000006 -0.000004 -0.000000 27 H 0.000002 -0.000017 -0.011045 0.004135 0.006807 -0.000127 28 O -0.071393 0.577647 -0.082013 -0.000172 -0.000023 0.003432 29 H 0.341005 -0.024734 0.001859 0.002041 -0.000040 -0.020604 7 8 9 10 11 12 1 C -0.020643 -0.054603 0.004272 -0.079059 0.311296 -0.046300 2 C 0.002615 -0.003364 0.000010 0.008900 -0.022768 -0.002055 3 N 0.001560 -0.000420 0.000434 -0.002144 -0.000771 0.000426 4 C -0.023804 -0.023050 -0.001741 0.008770 -0.002647 0.000045 5 O 0.000020 -0.000338 0.004256 -0.000204 0.000024 0.000002 6 C 0.340241 0.312498 -0.047557 -0.078630 -0.054853 0.004064 7 H 0.540156 -0.020525 0.001934 0.003624 0.002425 -0.000116 8 C -0.020525 4.892929 0.376413 0.242884 -0.064574 0.007482 9 H 0.001934 0.376413 0.542385 -0.027373 0.007402 -0.000179 10 O 0.003624 0.242884 -0.027373 8.274918 0.243528 -0.027235 11 C 0.002425 -0.064574 0.007402 0.243528 4.891799 0.376425 12 H -0.000116 0.007482 -0.000179 -0.027235 0.376425 0.539941 13 C 0.000480 -0.048905 0.004285 -0.055402 0.363053 -0.033359 14 H -0.000038 0.005919 -0.000117 0.002894 -0.040338 -0.000806 15 C -0.004105 0.362379 -0.033612 -0.055797 -0.048879 0.004224 16 H 0.000591 -0.040257 -0.000826 0.002876 0.005907 -0.000117 17 C -0.000118 0.000004 0.000002 -0.000132 -0.000080 0.000004 18 C 0.000000 -0.000008 -0.000004 0.000010 0.000015 -0.000000 19 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 20 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 21 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 22 C 0.000009 0.000002 0.000000 -0.000001 -0.000002 -0.000001 23 H 0.000001 -0.000000 -0.000000 0.000000 0.000002 -0.000000 24 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 25 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 26 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 27 H 0.000003 0.000011 0.000021 0.000042 -0.000001 -0.000000 28 O -0.000036 0.000017 0.000002 -0.000148 -0.000641 0.003852 29 H -0.002083 0.002231 -0.000118 0.003600 -0.020917 0.001978 13 14 15 16 17 18 1 C -0.045338 0.002544 -0.031119 0.000205 0.005488 -0.000480 2 C 0.004446 -0.000111 0.001326 0.000002 -0.016803 0.002470 3 N -0.000198 0.000001 -0.000225 0.000002 0.175361 -0.053914 4 C 0.001293 0.000003 0.004507 -0.000114 -0.017207 -0.000439 5 O -0.000014 -0.000000 0.000087 0.000002 0.001811 -0.000799 6 C -0.030962 0.000216 -0.045340 0.002525 0.005708 0.000488 7 H 0.000480 -0.000038 -0.004105 0.000591 -0.000118 0.000000 8 C -0.048905 0.005919 0.362379 -0.040257 0.000004 -0.000008 9 H 0.004285 -0.000117 -0.033612 -0.000826 0.000002 -0.000004 10 O -0.055402 0.002894 -0.055797 0.002876 -0.000132 0.000010 11 C 0.363053 -0.040338 -0.048879 0.005907 -0.000080 0.000015 12 H -0.033359 -0.000806 0.004224 -0.000117 0.000004 -0.000000 13 C 4.962551 0.359660 0.664926 -0.040158 0.000006 -0.000000 14 H 0.359660 0.562416 -0.040224 -0.003093 -0.000000 0.000000 15 C 0.664926 -0.040224 4.963810 0.359752 0.000004 -0.000000 16 H -0.040158 -0.003093 0.359752 0.562340 -0.000000 -0.000000 17 C 0.000006 -0.000000 0.000004 -0.000000 4.600023 0.539655 18 C -0.000000 0.000000 -0.000000 -0.000000 0.539655 4.930814 19 C 0.000000 0.000000 0.000000 0.000000 -0.009295 0.526568 20 C 0.000000 -0.000000 0.000000 -0.000000 -0.038453 -0.036506 21 C -0.000000 0.000000 -0.000000 -0.000000 -0.009511 -0.043186 22 C -0.000000 -0.000000 -0.000000 0.000000 0.537267 -0.063846 23 H -0.000000 -0.000000 0.000000 -0.000000 -0.036629 0.005777 24 H -0.000000 0.000000 -0.000000 0.000000 0.003703 0.000767 25 H 0.000000 -0.000000 0.000000 -0.000000 0.000578 0.004786 26 H -0.000000 0.000000 -0.000000 0.000000 0.003665 -0.038657 27 H 0.000000 -0.000000 0.000000 -0.000000 -0.034978 0.352529 28 O 0.000080 0.000003 -0.000015 -0.000000 0.001906 -0.000073 29 H -0.004145 0.000640 0.000491 -0.000041 -0.000064 0.000003 19 20 21 22 23 24 1 C 0.000003 0.000000 -0.000002 0.000567 -0.000007 -0.000000 2 C -0.000056 0.000015 0.000046 -0.000854 0.004179 -0.000007 3 N 0.004910 0.000330 0.004778 -0.054082 -0.010343 -0.000118 4 C 0.000022 0.000013 -0.000051 0.002548 -0.000027 0.000000 5 O -0.000017 0.000005 -0.000007 -0.000048 0.000002 -0.000000 6 C -0.000002 0.000000 0.000002 -0.000514 -0.000014 -0.000000 7 H 0.000000 -0.000000 -0.000000 0.000009 0.000001 0.000000 8 C -0.000000 0.000000 0.000000 0.000002 -0.000000 -0.000000 9 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 10 O -0.000000 0.000000 -0.000000 -0.000001 0.000000 -0.000000 11 C -0.000000 -0.000000 0.000000 -0.000002 0.000002 -0.000000 12 H -0.000000 -0.000000 0.000000 -0.000001 -0.000000 -0.000000 13 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 14 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 15 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 16 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 17 C -0.009295 -0.038453 -0.009511 0.537267 -0.036629 0.003703 18 C 0.526568 -0.036506 -0.043186 -0.063846 0.005777 0.000767 19 C 4.866757 0.545407 -0.023603 -0.043204 0.000220 0.004590 20 C 0.545407 4.853179 0.546074 -0.036886 0.004663 -0.042382 21 C -0.023603 0.546074 4.863647 0.528660 -0.040431 0.358298 22 C -0.043204 -0.036886 0.528660 4.934934 0.352416 -0.038947 23 H 0.000220 0.004663 -0.040431 0.352416 0.567081 -0.005545 24 H 0.004590 -0.042382 0.358298 -0.038947 -0.005545 0.589590 25 H -0.042879 0.360195 -0.042937 0.004805 -0.000157 -0.005494 26 H 0.358326 -0.042475 0.004572 0.000793 0.000014 -0.000187 27 H -0.040635 0.004614 0.000218 0.005739 -0.000144 0.000014 28 O -0.000009 0.000006 -0.000031 -0.000105 0.006078 -0.000004 29 H -0.000000 0.000000 -0.000000 -0.000008 -0.000004 0.000000 25 26 27 28 29 1 C 0.000000 -0.000000 0.000002 -0.071393 0.341005 2 C 0.000000 0.000000 -0.000017 0.577647 -0.024734 3 N 0.000004 -0.000120 -0.011045 -0.082013 0.001859 4 C 0.000000 -0.000006 0.004135 -0.000172 0.002041 5 O 0.000000 -0.000004 0.006807 -0.000023 -0.000040 6 C 0.000000 -0.000000 -0.000127 0.003432 -0.020604 7 H -0.000000 -0.000000 0.000003 -0.000036 -0.002083 8 C -0.000000 0.000000 0.000011 0.000017 0.002231 9 H -0.000000 0.000000 0.000021 0.000002 -0.000118 10 O 0.000000 -0.000000 0.000042 -0.000148 0.003600 11 C -0.000000 0.000000 -0.000001 -0.000641 -0.020917 12 H -0.000000 0.000000 -0.000000 0.003852 0.001978 13 C 0.000000 -0.000000 0.000000 0.000080 -0.004145 14 H -0.000000 0.000000 -0.000000 0.000003 0.000640 15 C 0.000000 -0.000000 0.000000 -0.000015 0.000491 16 H -0.000000 0.000000 -0.000000 -0.000000 -0.000041 17 C 0.000578 0.003665 -0.034978 0.001906 -0.000064 18 C 0.004786 -0.038657 0.352529 -0.000073 0.000003 19 C -0.042879 0.358326 -0.040635 -0.000009 -0.000000 20 C 0.360195 -0.042475 0.004614 0.000006 0.000000 21 C -0.042937 0.004572 0.000218 -0.000031 -0.000000 22 C 0.004805 0.000793 0.005739 -0.000105 -0.000008 23 H -0.000157 0.000014 -0.000144 0.006078 -0.000004 24 H -0.005494 -0.000187 0.000014 -0.000004 0.000000 25 H 0.594023 -0.005489 -0.000154 0.000000 -0.000000 26 H -0.005489 0.588542 -0.005440 -0.000000 -0.000000 27 H -0.000154 -0.005440 0.560227 0.000004 0.000000 28 O 0.000000 -0.000000 0.000004 8.043831 0.000086 29 H -0.000000 -0.000000 0.000000 0.000086 0.542077 Mulliken charges: 1 1 C -0.229946 2 C 0.617908 3 N -0.584605 4 C 0.618099 5 O -0.483521 6 C -0.227729 7 H 0.177807 8 C 0.053275 9 H 0.170110 10 O -0.465919 11 C 0.054594 12 H 0.171725 13 C -0.102297 14 H 0.150430 15 C -0.102189 16 H 0.150405 17 C 0.288087 18 C -0.125970 19 C -0.147102 20 C -0.117799 21 C -0.146537 22 C -0.129242 23 H 0.152869 24 H 0.135722 25 H 0.132719 26 H 0.136466 27 H 0.158176 28 O -0.482282 29 H 0.176748 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.053198 2 C 0.617908 3 N -0.584605 4 C 0.618099 5 O -0.483521 6 C -0.049922 8 C 0.223385 10 O -0.465919 11 C 0.226319 13 C 0.048133 15 C 0.048216 17 C 0.288087 18 C 0.032206 19 C -0.010636 20 C 0.014919 21 C -0.010815 22 C 0.023627 28 O -0.482282 Electronic spatial extent (au): = 4368.9747 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.3095 Y= 0.3790 Z= -1.4047 Tot= 2.7296 Quadrupole moment (field-independent basis, Debye-Ang): XX= -80.9772 YY= -106.8248 ZZ= -102.7027 XY= 1.0104 XZ= -5.8937 YZ= -5.3838 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 15.8577 YY= -9.9899 ZZ= -5.8678 XY= 1.0104 XZ= -5.8937 YZ= -5.3838 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.1444 YYY= -6.4861 ZZZ= -6.2807 XYY= 15.8795 XXY= 6.5580 XXZ= -6.7051 XZZ= 2.5046 YZZ= 4.9879 YYZ= 8.4609 XYZ= 17.9904 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4109.1065 YYYY= -948.5081 ZZZZ= -376.3572 XXXY= -7.9278 XXXZ= -78.7876 YYYX= -4.3073 YYYZ= -32.6080 ZZZX= -3.8048 ZZZY= 8.1132 XXYY= -827.7833 XXZZ= -865.2320 YYZZ= -201.3522 XXYZ= -19.2925 YYXZ= 4.0271 ZZXY= 9.7433 N-N= 1.290348118521D+03 E-N=-4.491044078399D+03 KE= 8.130232754461D+02 B after Tr= -0.015630 0.026657 0.007274 Rot= 0.999961 0.002235 -0.000469 0.008571 Ang= 1.02 deg. Final structure in terms of initial Z-matrix: C C,1,B1 N,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 O,4,B4,3,A3,2,D2,0 C,4,B5,5,A4,3,D3,0 H,6,B6,4,A5,5,D4,0 C,6,B7,4,A6,5,D5,0 H,8,B8,6,A7,4,D6,0 O,8,B9,6,A8,4,D7,0 C,1,B10,2,A9,3,D8,0 H,11,B11,1,A10,2,D9,0 C,11,B12,1,A11,2,D10,0 H,13,B13,11,A12,1,D11,0 C,8,B14,6,A13,4,D12,0 H,15,B15,8,A14,6,D13,0 C,3,B16,4,A15,5,D14,0 C,17,B17,3,A16,4,D15,0 C,18,B18,17,A17,3,D16,0 C,19,B19,18,A18,17,D17,0 C,20,B20,19,A19,18,D18,0 C,17,B21,3,A20,4,D19,0 H,22,B22,17,A21,3,D20,0 H,21,B23,22,A22,17,D21,0 H,20,B24,19,A23,18,D22,0 H,19,B25,18,A24,17,D23,0 H,18,B26,17,A25,3,D24,0 O,2,B27,3,A26,4,D25,0 H,1,B28,2,A27,3,D26,0 Variables: B1=1.52201234 B2=1.40786174 B3=1.40716288 B4=1.21178737 B5=1.5224531 B6=1.09212529 B7=1.57487675 B8=1.08921602 B9=1.43665861 B10=1.57562431 B11=1.08917079 B12=1.52426749 B13=1.08355695 B14=1.52398325 B15=1.08355337 B16=1.4323249 B17=1.39848175 B18=1.39409365 B19=1.39574737 B20=1.3956744 B21=1.39846958 B22=1.08317409 B23=1.08640695 B24=1.08647666 B25=1.08639365 B26=1.08288598 B27=1.21156301 B28=1.09212551 A1=108.52008758 A2=112.50602632 A3=125.46563562 A4=125.97911858 A5=109.75933808 A6=111.25388725 A7=115.10872297 A8=100.38118417 A9=111.56032787 A10=115.18808537 A11=106.49100977 A12=125.48638834 A13=106.70933534 A14=125.49122207 A15=123.82125937 A16=119.89592781 A17=119.47153244 A18=120.45881047 A19=119.696755 A20=119.66479679 A21=119.97004896 A22=119.37795389 A23=120.15225449 A24=119.34717131 A25=119.96284658 A26=125.42411094 A27=109.72607235 D1=0.34623832 D2=178.41899646 D3=179.11633565 D4=55.90031488 D5=-69.7547825 D6=44.62424634 D7=-74.83248354 D8=-108.36151262 D9=-43.95884993 D10=-178.13668939 D11=101.2125769 D12=178.90724219 D13=-101.2882276 D14=0.95616016 D15=42.99200242 D16=-179.7553609 D17=-0.5024056 D18=0.21361833 D19=-137.06170066 D20=-0.56498962 D21=179.68389863 D22=-179.75319539 D23=179.73987847 D24=-0.39791997 D25=-179.21495332 D26=126.02769806 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\FOpt\RB3LYP\6-31G(d)\C14H11N1O3\BESSELMAN\08-Apr- 2024\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C14H11O3N exo pr oduct (B3LYP/6-31G(d))\\0,1\C,0.0248209648,-0.0447147133,-0.0175549132 \C,0.0179188496,-0.0601429123,1.504363575\N,1.3495535616,-0.0063972335 ,1.9581642806\C,2.2767905228,0.0525346217,0.9013454528\O,3.4795801075, 0.1328273859,1.0249533944\C,1.5133336222,0.0174240897,-0.415379365\H,1 .8829878411,-0.8026238688,-1.0347457832\C,1.5716036877,1.4111310383,-1 .1464213053\H,2.5534404363,1.882323348,-1.1655507423\O,0.6496828595,2. 1641336545,-0.3420351917\C,-0.4945011094,1.3303790058,-0.5850175198\H, -1.3824138712,1.728202642,-0.0954868447\C,-0.4841528078,1.2032555339,- 2.1039394825\H,-1.35125288,1.0125303347,-2.7251133882\C,0.8047628833,1 .2525426562,-2.4538347233\H,1.2504021788,1.1123770651,-3.431509066\C,1 .7143610733,0.0413240695,3.3424304317\C,2.6814171678,0.9531203763,3.77 73800844\C,3.0334588915,0.9884809222,5.125828586\C,2.4206795999,0.1298 425109,6.0398046948\C,1.4521494143,-0.7728807609,5.5982766623\C,1.0984 912578,-0.8254600166,4.2507843708\H,0.3432073517,-1.5217638612,3.90731 1972\H,0.9685270755,-1.4437457684,6.3027833206\H,2.6959844846,0.164401 9884,7.0902543108\H,3.7880094127,1.6946749915,5.4607832121\H,3.1574214 382,1.6169174569,3.0664402735\O,-0.9641711601,-0.1025773231,2.21258914 51\H,-0.5412544553,-0.8979467634,-0.3974125525\\Version=ES64L-G16RevC. 01\State=1-A\HF=-820.5127674\RMSD=5.996e-09\RMSF=1.292e-05\Dipole=-0.2 412605,-0.4180064,-0.9593412\Quadrupole=-7.9394031,-3.4797895,11.41919 26,2.9949728,5.4062429,1.1898864\PG=C01 [X(C14H11N1O3)]\\@ The archive entry for this job was punched. KNOWLEDGE IS OF TWO KINDS: WE KNOW A SUBJECT OURSELVES OR WE KNOW WHERE WE CAN FIND INFORMATION UPON IT. -- SAMUEL JOHNSON Job cpu time: 0 days 0 hours 29 minutes 45.8 seconds. Elapsed time: 0 days 0 hours 30 minutes 3.0 seconds. File lengths (MBytes): RWF= 59 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Mon Apr 8 08:23:34 2024. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/128781/Gau-185274.chk" -------------------------------------- C14H11O3N exo product (B3LYP/6-31G(d)) -------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0248209648,-0.0447147133,-0.0175549132 C,0,0.0179188496,-0.0601429123,1.504363575 N,0,1.3495535616,-0.0063972335,1.9581642806 C,0,2.2767905228,0.0525346217,0.9013454528 O,0,3.4795801075,0.1328273859,1.0249533944 C,0,1.5133336222,0.0174240897,-0.415379365 H,0,1.8829878411,-0.8026238688,-1.0347457832 C,0,1.5716036877,1.4111310383,-1.1464213053 H,0,2.5534404363,1.882323348,-1.1655507423 O,0,0.6496828595,2.1641336545,-0.3420351917 C,0,-0.4945011094,1.3303790058,-0.5850175198 H,0,-1.3824138712,1.728202642,-0.0954868447 C,0,-0.4841528078,1.2032555339,-2.1039394825 H,0,-1.35125288,1.0125303347,-2.7251133882 C,0,0.8047628833,1.2525426562,-2.4538347233 H,0,1.2504021788,1.1123770651,-3.431509066 C,0,1.7143610733,0.0413240695,3.3424304317 C,0,2.6814171678,0.9531203763,3.7773800844 C,0,3.0334588915,0.9884809222,5.125828586 C,0,2.4206795999,0.1298425109,6.0398046948 C,0,1.4521494143,-0.7728807609,5.5982766623 C,0,1.0984912578,-0.8254600166,4.2507843708 H,0,0.3432073517,-1.5217638612,3.907311972 H,0,0.9685270755,-1.4437457684,6.3027833206 H,0,2.6959844846,0.1644019884,7.0902543108 H,0,3.7880094127,1.6946749915,5.4607832121 H,0,3.1574214382,1.6169174569,3.0664402735 O,0,-0.9641711601,-0.1025773231,2.2125891451 H,0,-0.5412544553,-0.8979467634,-0.3974125525 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.522 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.542 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.5756 calculate D2E/DX2 analytically ! ! R4 R(1,29) 1.0921 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4079 calculate D2E/DX2 analytically ! ! R6 R(2,28) 1.2116 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4072 calculate D2E/DX2 analytically ! ! R8 R(3,17) 1.4323 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.2118 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.5225 calculate D2E/DX2 analytically ! ! R11 R(6,7) 1.0921 calculate D2E/DX2 analytically ! ! R12 R(6,8) 1.5749 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.0892 calculate D2E/DX2 analytically ! ! R14 R(8,10) 1.4367 calculate D2E/DX2 analytically ! ! R15 R(8,15) 1.524 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.4364 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.0892 calculate D2E/DX2 analytically ! ! R18 R(11,13) 1.5243 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.0836 calculate D2E/DX2 analytically ! ! R20 R(13,15) 1.3365 calculate D2E/DX2 analytically ! ! R21 R(15,16) 1.0836 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.3985 calculate D2E/DX2 analytically ! ! R23 R(17,22) 1.3985 calculate D2E/DX2 analytically ! ! R24 R(18,19) 1.3941 calculate D2E/DX2 analytically ! ! R25 R(18,27) 1.0829 calculate D2E/DX2 analytically ! ! R26 R(19,20) 1.3957 calculate D2E/DX2 analytically ! ! R27 R(19,26) 1.0864 calculate D2E/DX2 analytically ! ! R28 R(20,21) 1.3957 calculate D2E/DX2 analytically ! ! R29 R(20,25) 1.0865 calculate D2E/DX2 analytically ! ! R30 R(21,22) 1.3941 calculate D2E/DX2 analytically ! ! R31 R(21,24) 1.0864 calculate D2E/DX2 analytically ! ! R32 R(22,23) 1.0832 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 105.2339 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 111.5603 calculate D2E/DX2 analytically ! ! A3 A(2,1,29) 109.7261 calculate D2E/DX2 analytically ! ! A4 A(6,1,11) 100.9574 calculate D2E/DX2 analytically ! ! A5 A(6,1,29) 116.2374 calculate D2E/DX2 analytically ! ! A6 A(11,1,29) 112.6886 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 108.5201 calculate D2E/DX2 analytically ! ! A8 A(1,2,28) 126.0542 calculate D2E/DX2 analytically ! ! A9 A(3,2,28) 125.4241 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 112.506 calculate D2E/DX2 analytically ! ! A11 A(2,3,17) 123.6209 calculate D2E/DX2 analytically ! ! A12 A(4,3,17) 123.8213 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 125.4656 calculate D2E/DX2 analytically ! ! A14 A(3,4,6) 108.5505 calculate D2E/DX2 analytically ! ! A15 A(5,4,6) 125.9791 calculate D2E/DX2 analytically ! ! A16 A(1,6,4) 105.1809 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 116.2816 calculate D2E/DX2 analytically ! ! A18 A(1,6,8) 101.019 calculate D2E/DX2 analytically ! ! A19 A(4,6,7) 109.7593 calculate D2E/DX2 analytically ! ! A20 A(4,6,8) 111.2539 calculate D2E/DX2 analytically ! ! A21 A(7,6,8) 112.8749 calculate D2E/DX2 analytically ! ! A22 A(6,8,9) 115.1087 calculate D2E/DX2 analytically ! ! A23 A(6,8,10) 100.3812 calculate D2E/DX2 analytically ! ! A24 A(6,8,15) 106.7093 calculate D2E/DX2 analytically ! ! A25 A(9,8,10) 111.195 calculate D2E/DX2 analytically ! ! A26 A(9,8,15) 118.916 calculate D2E/DX2 analytically ! ! A27 A(10,8,15) 102.2384 calculate D2E/DX2 analytically ! ! A28 A(8,10,11) 96.4431 calculate D2E/DX2 analytically ! ! A29 A(1,11,10) 100.5504 calculate D2E/DX2 analytically ! ! A30 A(1,11,12) 115.1881 calculate D2E/DX2 analytically ! ! A31 A(1,11,13) 106.491 calculate D2E/DX2 analytically ! ! A32 A(10,11,12) 111.1816 calculate D2E/DX2 analytically ! ! A33 A(10,11,13) 102.214 calculate D2E/DX2 analytically ! ! A34 A(12,11,13) 118.9387 calculate D2E/DX2 analytically ! ! A35 A(11,13,14) 125.4864 calculate D2E/DX2 analytically ! ! A36 A(11,13,15) 105.3288 calculate D2E/DX2 analytically ! ! A37 A(14,13,15) 128.9149 calculate D2E/DX2 analytically ! ! A38 A(8,15,13) 105.3381 calculate D2E/DX2 analytically ! ! A39 A(8,15,16) 125.4912 calculate D2E/DX2 analytically ! ! A40 A(13,15,16) 128.9096 calculate D2E/DX2 analytically ! ! A41 A(3,17,18) 119.8959 calculate D2E/DX2 analytically ! ! A42 A(3,17,22) 119.6648 calculate D2E/DX2 analytically ! ! A43 A(18,17,22) 120.4393 calculate D2E/DX2 analytically ! ! A44 A(17,18,19) 119.4715 calculate D2E/DX2 analytically ! ! A45 A(17,18,27) 119.9628 calculate D2E/DX2 analytically ! ! A46 A(19,18,27) 120.5625 calculate D2E/DX2 analytically ! ! A47 A(18,19,20) 120.4588 calculate D2E/DX2 analytically ! ! A48 A(18,19,26) 119.3472 calculate D2E/DX2 analytically ! ! A49 A(20,19,26) 120.1936 calculate D2E/DX2 analytically ! ! A50 A(19,20,21) 119.6968 calculate D2E/DX2 analytically ! ! A51 A(19,20,25) 120.1523 calculate D2E/DX2 analytically ! ! A52 A(21,20,25) 120.151 calculate D2E/DX2 analytically ! ! A53 A(20,21,22) 120.4116 calculate D2E/DX2 analytically ! ! A54 A(20,21,24) 120.2103 calculate D2E/DX2 analytically ! ! A55 A(22,21,24) 119.378 calculate D2E/DX2 analytically ! ! A56 A(17,22,21) 119.5193 calculate D2E/DX2 analytically ! ! A57 A(17,22,23) 119.97 calculate D2E/DX2 analytically ! ! A58 A(21,22,23) 120.5057 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.2668 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,28) 179.8245 calculate D2E/DX2 analytically ! ! D3 D(11,1,2,3) -108.3615 calculate D2E/DX2 analytically ! ! D4 D(11,1,2,28) 71.1962 calculate D2E/DX2 analytically ! ! D5 D(29,1,2,3) 126.0277 calculate D2E/DX2 analytically ! ! D6 D(29,1,2,28) -54.4146 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,4) -0.7164 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,7) 120.9299 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,8) -116.5335 calculate D2E/DX2 analytically ! ! D10 D(11,1,6,4) 115.4297 calculate D2E/DX2 analytically ! ! D11 D(11,1,6,7) -122.924 calculate D2E/DX2 analytically ! ! D12 D(11,1,6,8) -0.3874 calculate D2E/DX2 analytically ! ! D13 D(29,1,6,4) -122.3323 calculate D2E/DX2 analytically ! ! D14 D(29,1,6,7) -0.686 calculate D2E/DX2 analytically ! ! D15 D(29,1,6,8) 121.8507 calculate D2E/DX2 analytically ! ! D16 D(2,1,11,10) 75.6287 calculate D2E/DX2 analytically ! ! D17 D(2,1,11,12) -43.9588 calculate D2E/DX2 analytically ! ! D18 D(2,1,11,13) -178.1367 calculate D2E/DX2 analytically ! ! D19 D(6,1,11,10) -35.7343 calculate D2E/DX2 analytically ! ! D20 D(6,1,11,12) -155.3219 calculate D2E/DX2 analytically ! ! D21 D(6,1,11,13) 70.5003 calculate D2E/DX2 analytically ! ! D22 D(29,1,11,10) -160.4158 calculate D2E/DX2 analytically ! ! D23 D(29,1,11,12) 79.9967 calculate D2E/DX2 analytically ! ! D24 D(29,1,11,13) -54.1811 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,4) 0.3462 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,17) 177.815 calculate D2E/DX2 analytically ! ! D27 D(28,2,3,4) -179.215 calculate D2E/DX2 analytically ! ! D28 D(28,2,3,17) -1.7462 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,5) 178.419 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,6) -0.8267 calculate D2E/DX2 analytically ! ! D31 D(17,3,4,5) 0.9562 calculate D2E/DX2 analytically ! ! D32 D(17,3,4,6) -178.2896 calculate D2E/DX2 analytically ! ! D33 D(2,3,17,18) -134.193 calculate D2E/DX2 analytically ! ! D34 D(2,3,17,22) 45.7533 calculate D2E/DX2 analytically ! ! D35 D(4,3,17,18) 42.992 calculate D2E/DX2 analytically ! ! D36 D(4,3,17,22) -137.0617 calculate D2E/DX2 analytically ! ! D37 D(3,4,6,1) 0.9418 calculate D2E/DX2 analytically ! ! D38 D(3,4,6,7) -124.8588 calculate D2E/DX2 analytically ! ! D39 D(3,4,6,8) 109.4861 calculate D2E/DX2 analytically ! ! D40 D(5,4,6,1) -178.2991 calculate D2E/DX2 analytically ! ! D41 D(5,4,6,7) 55.9003 calculate D2E/DX2 analytically ! ! D42 D(5,4,6,8) -69.7548 calculate D2E/DX2 analytically ! ! D43 D(1,6,8,9) 155.8471 calculate D2E/DX2 analytically ! ! D44 D(1,6,8,10) 36.3904 calculate D2E/DX2 analytically ! ! D45 D(1,6,8,15) -69.8699 calculate D2E/DX2 analytically ! ! D46 D(4,6,8,9) 44.6242 calculate D2E/DX2 analytically ! ! D47 D(4,6,8,10) -74.8325 calculate D2E/DX2 analytically ! ! D48 D(4,6,8,15) 178.9072 calculate D2E/DX2 analytically ! ! D49 D(7,6,8,9) -79.28 calculate D2E/DX2 analytically ! ! D50 D(7,6,8,10) 161.2633 calculate D2E/DX2 analytically ! ! D51 D(7,6,8,15) 55.003 calculate D2E/DX2 analytically ! ! D52 D(6,8,10,11) -60.262 calculate D2E/DX2 analytically ! ! D53 D(9,8,10,11) 177.4798 calculate D2E/DX2 analytically ! ! D54 D(15,8,10,11) 49.544 calculate D2E/DX2 analytically ! ! D55 D(6,8,15,13) 73.2693 calculate D2E/DX2 analytically ! ! D56 D(6,8,15,16) -101.2882 calculate D2E/DX2 analytically ! ! D57 D(9,8,15,13) -154.5115 calculate D2E/DX2 analytically ! ! D58 D(9,8,15,16) 30.9311 calculate D2E/DX2 analytically ! ! D59 D(10,8,15,13) -31.6602 calculate D2E/DX2 analytically ! ! D60 D(10,8,15,16) 153.7823 calculate D2E/DX2 analytically ! ! D61 D(8,10,11,1) 60.0413 calculate D2E/DX2 analytically ! ! D62 D(8,10,11,12) -177.5165 calculate D2E/DX2 analytically ! ! D63 D(8,10,11,13) -49.5768 calculate D2E/DX2 analytically ! ! D64 D(1,11,13,14) 101.2126 calculate D2E/DX2 analytically ! ! D65 D(1,11,13,15) -73.2547 calculate D2E/DX2 analytically ! ! D66 D(10,11,13,14) -153.7494 calculate D2E/DX2 analytically ! ! D67 D(10,11,13,15) 31.7833 calculate D2E/DX2 analytically ! ! D68 D(12,11,13,14) -30.921 calculate D2E/DX2 analytically ! ! D69 D(12,11,13,15) 154.6117 calculate D2E/DX2 analytically ! ! D70 D(11,13,15,8) -0.0694 calculate D2E/DX2 analytically ! ! D71 D(11,13,15,16) 174.235 calculate D2E/DX2 analytically ! ! D72 D(14,13,15,8) -174.2786 calculate D2E/DX2 analytically ! ! D73 D(14,13,15,16) 0.0258 calculate D2E/DX2 analytically ! ! D74 D(3,17,18,19) -179.7554 calculate D2E/DX2 analytically ! ! D75 D(3,17,18,27) -0.3979 calculate D2E/DX2 analytically ! ! D76 D(22,17,18,19) 0.2988 calculate D2E/DX2 analytically ! ! D77 D(22,17,18,27) 179.6562 calculate D2E/DX2 analytically ! ! D78 D(3,17,22,21) -179.754 calculate D2E/DX2 analytically ! ! D79 D(3,17,22,23) -0.565 calculate D2E/DX2 analytically ! ! D80 D(18,17,22,21) 0.192 calculate D2E/DX2 analytically ! ! D81 D(18,17,22,23) 179.381 calculate D2E/DX2 analytically ! ! D82 D(17,18,19,20) -0.5024 calculate D2E/DX2 analytically ! ! D83 D(17,18,19,26) 179.7399 calculate D2E/DX2 analytically ! ! D84 D(27,18,19,20) -179.8559 calculate D2E/DX2 analytically ! ! D85 D(27,18,19,26) 0.3864 calculate D2E/DX2 analytically ! ! D86 D(18,19,20,21) 0.2136 calculate D2E/DX2 analytically ! ! D87 D(18,19,20,25) -179.7532 calculate D2E/DX2 analytically ! ! D88 D(26,19,20,21) 179.9693 calculate D2E/DX2 analytically ! ! D89 D(26,19,20,25) 0.0025 calculate D2E/DX2 analytically ! ! D90 D(19,20,21,22) 0.2846 calculate D2E/DX2 analytically ! ! D91 D(19,20,21,24) -179.8857 calculate D2E/DX2 analytically ! ! D92 D(25,20,21,22) -179.7486 calculate D2E/DX2 analytically ! ! D93 D(25,20,21,24) 0.0811 calculate D2E/DX2 analytically ! ! D94 D(20,21,22,17) -0.485 calculate D2E/DX2 analytically ! ! D95 D(20,21,22,23) -179.6696 calculate D2E/DX2 analytically ! ! D96 D(24,21,22,17) 179.6839 calculate D2E/DX2 analytically ! ! D97 D(24,21,22,23) 0.4993 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024821 -0.044715 -0.017555 2 6 0 0.017919 -0.060143 1.504364 3 7 0 1.349554 -0.006397 1.958164 4 6 0 2.276791 0.052535 0.901345 5 8 0 3.479580 0.132827 1.024953 6 6 0 1.513334 0.017424 -0.415379 7 1 0 1.882988 -0.802624 -1.034746 8 6 0 1.571604 1.411131 -1.146421 9 1 0 2.553440 1.882323 -1.165551 10 8 0 0.649683 2.164134 -0.342035 11 6 0 -0.494501 1.330379 -0.585018 12 1 0 -1.382414 1.728203 -0.095487 13 6 0 -0.484153 1.203256 -2.103939 14 1 0 -1.351253 1.012530 -2.725113 15 6 0 0.804763 1.252543 -2.453835 16 1 0 1.250402 1.112377 -3.431509 17 6 0 1.714361 0.041324 3.342430 18 6 0 2.681417 0.953120 3.777380 19 6 0 3.033459 0.988481 5.125829 20 6 0 2.420680 0.129843 6.039805 21 6 0 1.452149 -0.772881 5.598277 22 6 0 1.098491 -0.825460 4.250784 23 1 0 0.343207 -1.521764 3.907312 24 1 0 0.968527 -1.443746 6.302783 25 1 0 2.695984 0.164402 7.090254 26 1 0 3.788009 1.694675 5.460783 27 1 0 3.157421 1.616917 3.066440 28 8 0 -0.964171 -0.102577 2.212589 29 1 0 -0.541254 -0.897947 -0.397413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522012 0.000000 3 N 2.379044 1.407862 0.000000 4 C 2.434174 2.340690 1.407163 0.000000 5 O 3.612991 3.500024 2.329652 1.211787 0.000000 6 C 1.542010 2.434686 2.379307 1.522453 2.440082 7 H 2.249864 3.236794 3.142617 2.152865 2.768851 8 C 2.405486 3.406647 3.420109 2.556643 3.160586 9 H 3.380131 4.162990 3.843723 2.774297 2.952419 10 O 2.318351 2.959007 3.239127 2.941484 3.742082 11 C 1.575624 2.561570 3.413983 3.394439 4.451905 12 H 2.264866 2.778243 3.832749 4.146241 5.238282 13 C 2.483845 3.855918 4.618054 4.240130 5.162070 14 H 3.215932 4.573154 5.501423 5.218764 6.178497 15 C 2.868213 4.243772 4.620331 3.855401 4.528838 16 H 3.807360 5.220791 5.505458 4.577157 5.078268 17 C 3.761841 2.503338 1.432325 2.505065 2.914630 18 C 4.738640 3.645206 2.450323 3.040782 2.980905 19 C 6.047627 4.827847 3.722824 4.392585 4.212878 20 C 6.516304 5.136106 4.222045 5.141055 5.125428 21 C 5.839953 4.396037 3.721349 4.839680 5.083903 22 C 4.470017 3.048963 2.447448 3.657595 4.122364 23 H 4.205666 2.831309 2.666129 3.905508 4.569737 24 H 6.541754 5.083586 4.592044 5.755514 6.053632 25 H 7.596038 6.198760 5.308521 6.204098 6.115791 26 H 6.870171 5.739880 4.594350 5.076306 4.712864 27 H 4.699493 3.887041 2.670545 2.812550 2.544401 28 O 2.440286 1.211563 2.329658 3.499607 4.605738 29 H 1.092126 2.152055 3.149406 3.245237 4.387793 6 7 8 9 10 6 C 0.000000 7 H 1.092125 0.000000 8 C 1.574877 2.238335 0.000000 9 H 2.263278 2.770480 1.089216 0.000000 10 O 2.315088 3.286722 1.436659 2.093296 0.000000 11 C 2.405001 3.225587 2.142542 3.151446 1.436435 12 H 3.378527 4.236760 3.151383 4.081634 2.092902 13 C 2.871826 3.281780 2.277320 3.250951 2.305033 14 H 3.811950 4.075836 3.345780 4.293647 3.317981 15 C 2.486542 2.720311 1.523983 2.261454 2.305373 16 H 3.219487 3.132390 2.326811 2.724939 3.318419 17 C 3.763259 4.460981 4.695374 4.941177 4.383509 18 C 4.451874 5.184273 5.068065 5.031139 4.750166 19 C 5.827411 6.517999 6.454206 6.372662 6.079645 20 C 6.519610 7.155967 7.348774 7.416600 6.928394 21 C 6.065673 6.647067 7.090496 7.349307 6.675126 22 C 4.759793 5.343481 5.861399 6.227813 5.498463 23 H 4.735394 5.226090 5.970850 6.496682 5.633535 24 H 6.896778 7.422035 8.000292 8.327707 7.567831 25 H 7.599658 8.222635 8.406033 8.433854 7.963994 26 H 6.520476 7.215089 6.974812 6.742972 6.613788 27 H 4.169469 4.929309 4.506148 4.283104 4.266838 28 O 3.613675 4.375107 4.472630 5.265477 3.777381 29 H 2.249346 2.508432 3.218233 4.230493 3.285991 11 12 13 14 15 11 C 0.000000 12 H 1.089171 0.000000 13 C 1.524267 2.261929 0.000000 14 H 2.327029 2.725453 1.083557 0.000000 15 C 2.277416 3.251430 1.336473 2.186230 0.000000 16 H 3.345852 4.294183 2.186180 2.697698 1.083553 17 C 4.686745 4.924921 5.987194 6.867046 5.990919 18 C 5.409186 5.666972 6.683810 7.651691 6.514562 19 C 6.721396 6.878172 8.042964 8.992417 7.904942 20 C 7.336746 7.393245 8.712682 9.582818 8.718575 21 C 6.815151 6.834406 8.184040 8.962454 8.328142 22 C 5.529037 5.618377 6.855871 7.618570 7.025403 23 H 5.386789 5.437136 6.651722 7.299514 6.955142 24 H 7.568224 7.518380 8.932518 9.639377 9.163796 25 H 8.393360 8.409143 9.783951 10.650864 9.790322 26 H 7.417838 7.589897 8.701603 9.689491 8.469735 27 H 5.172213 5.533559 6.337587 7.364477 6.011756 28 O 3.178137 2.975550 4.535200 5.076830 5.171169 29 H 2.236698 2.774053 2.707498 3.118367 3.265768 16 17 18 19 20 16 H 0.000000 17 C 6.873767 0.000000 18 C 7.351275 1.398482 0.000000 19 C 8.742006 2.411977 1.394094 0.000000 20 C 9.593785 2.789722 2.421639 1.395747 0.000000 21 C 9.226697 2.412577 2.793894 2.413740 1.395674 22 C 7.924388 1.398470 2.427574 2.792881 2.421028 23 H 7.849840 2.154622 3.407222 3.876024 3.404588 24 H 10.068250 3.394906 3.880286 3.400719 2.157333 25 H 10.662827 3.876199 3.405499 2.156841 1.086477 26 H 9.265602 3.394261 2.146694 1.086394 2.157211 27 H 6.790775 2.154319 1.082886 2.156706 3.405154 28 O 6.183550 2.910633 4.105287 5.065414 5.114569 29 H 4.056745 4.467265 5.589361 6.844222 7.160110 21 22 23 24 25 21 C 0.000000 22 C 1.394121 0.000000 23 H 2.156372 1.083174 0.000000 24 H 1.086407 2.147060 2.476973 0.000000 25 H 2.156762 3.405055 4.302306 2.488043 0.000000 26 H 3.400585 3.879264 4.962400 4.302108 2.487857 27 H 3.876762 3.406915 4.298626 4.963148 4.302767 28 O 4.213169 2.988541 2.568154 4.718447 6.104067 29 H 6.319619 4.929478 4.438702 6.889845 8.226388 26 27 28 29 26 H 0.000000 27 H 2.477209 0.000000 28 O 6.030265 4.546785 0.000000 29 H 7.731925 5.657121 2.761083 0.000000 Stoichiometry C14H11NO3 Framework group C1[X(C14H11NO3)] Deg. of freedom 81 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 1.729735 0.941458 -0.536398 2 6 0 0.277137 1.259363 -0.211716 3 7 0 -0.483644 0.085321 -0.369553 4 6 0 0.299691 -1.015201 -0.763693 5 8 0 -0.109248 -2.142239 -0.939715 6 6 0 1.743077 -0.554124 -0.911701 7 1 0 2.108062 -0.798541 -1.911593 8 6 0 2.650824 -1.143478 0.232368 9 1 0 2.497026 -2.200368 0.446191 10 8 0 2.238088 -0.324402 1.338149 11 6 0 2.624406 0.932771 0.760552 12 1 0 2.446071 1.755014 1.452222 13 6 0 4.050251 0.651827 0.300741 14 1 0 4.831172 1.393837 0.183782 15 6 0 4.066241 -0.643048 -0.029719 16 1 0 4.863637 -1.219974 -0.482934 17 6 0 -1.888672 0.008791 -0.101984 18 6 0 -2.400749 -1.064955 0.633269 19 6 0 -3.770379 -1.133291 0.884152 20 6 0 -4.626077 -0.134827 0.416221 21 6 0 -4.105887 0.936456 -0.311558 22 6 0 -2.739542 1.011285 -0.578158 23 1 0 -2.333450 1.844740 -1.138256 24 1 0 -4.764077 1.719188 -0.678160 25 1 0 -5.692163 -0.191006 0.618054 26 1 0 -4.166562 -1.970523 1.451895 27 1 0 -1.735639 -1.839868 0.993521 28 8 0 -0.157125 2.336472 0.133445 29 1 0 2.097372 1.633447 -1.297142 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1634500 0.2789532 0.2492412 Standard basis: 6-31G(d) (6D, 7F) There are 292 symmetry adapted cartesian basis functions of A symmetry. There are 292 symmetry adapted basis functions of A symmetry. 292 basis functions, 548 primitive gaussians, 292 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1290.3481185208 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 292 RedAO= T EigKep= 4.63D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Initial guess from the checkpoint file: "/scratch/webmo-1704971/128781/Gau-185274.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. 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. SCF Done: E(RB3LYP) = -820.512767450 A.U. after 1 cycles NFock= 1 Conv=0.35D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 292 NBasis= 292 NAE= 63 NBE= 63 NFC= 0 NFV= 0 NROrb= 292 NOA= 63 NOB= 63 NVA= 229 NVB= 229 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 30 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.60D-14 1.11D-09 XBig12= 1.83D+02 7.42D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.60D-14 1.11D-09 XBig12= 3.74D+01 1.51D+00. 87 vectors produced by pass 2 Test12= 1.60D-14 1.11D-09 XBig12= 4.14D-01 7.77D-02. 87 vectors produced by pass 3 Test12= 1.60D-14 1.11D-09 XBig12= 2.21D-03 6.75D-03. 87 vectors produced by pass 4 Test12= 1.60D-14 1.11D-09 XBig12= 4.54D-06 2.96D-04. 79 vectors produced by pass 5 Test12= 1.60D-14 1.11D-09 XBig12= 4.70D-09 7.82D-06. 12 vectors produced by pass 6 Test12= 1.60D-14 1.11D-09 XBig12= 3.57D-12 2.03D-07. 3 vectors produced by pass 7 Test12= 1.60D-14 1.11D-09 XBig12= 3.06D-15 6.86D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 529 with 90 vectors. Isotropic polarizability for W= 0.000000 145.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16539 -19.14339 -19.14325 -14.39756 -10.31029 Alpha occ. eigenvalues -- -10.31019 -10.26297 -10.26288 -10.23542 -10.22111 Alpha occ. eigenvalues -- -10.22091 -10.20799 -10.20712 -10.19386 -10.19324 Alpha occ. eigenvalues -- -10.19253 -10.19218 -10.19159 -1.07770 -1.06457 Alpha occ. eigenvalues -- -1.05133 -0.96229 -0.85990 -0.83070 -0.79767 Alpha occ. eigenvalues -- -0.76554 -0.74891 -0.74238 -0.67046 -0.64456 Alpha occ. eigenvalues -- -0.62384 -0.59656 -0.59390 -0.57292 -0.56432 Alpha occ. eigenvalues -- -0.54521 -0.52163 -0.50222 -0.48332 -0.47254 Alpha occ. eigenvalues -- -0.45996 -0.45477 -0.43640 -0.43165 -0.43047 Alpha occ. eigenvalues -- -0.42222 -0.41974 -0.41263 -0.40532 -0.39481 Alpha occ. eigenvalues -- -0.37734 -0.36780 -0.36496 -0.36084 -0.35176 Alpha occ. eigenvalues -- -0.34851 -0.30044 -0.28688 -0.28108 -0.26547 Alpha occ. eigenvalues -- -0.26085 -0.25029 -0.23915 Alpha virt. eigenvalues -- -0.02927 -0.01807 -0.00406 -0.00046 0.03049 Alpha virt. eigenvalues -- 0.09101 0.09456 0.11436 0.13326 0.13725 Alpha virt. eigenvalues -- 0.14055 0.14410 0.14625 0.15500 0.15702 Alpha virt. eigenvalues -- 0.15833 0.16506 0.17588 0.18381 0.18994 Alpha virt. eigenvalues -- 0.19230 0.21543 0.22365 0.23708 0.25560 Alpha virt. eigenvalues -- 0.25573 0.28288 0.30186 0.30332 0.31445 Alpha virt. eigenvalues -- 0.33064 0.34363 0.36409 0.37753 0.41077 Alpha virt. eigenvalues -- 0.42912 0.46510 0.48620 0.49400 0.51438 Alpha virt. eigenvalues -- 0.52240 0.52925 0.53394 0.53944 0.55327 Alpha virt. eigenvalues -- 0.55450 0.56859 0.57753 0.58010 0.58510 Alpha virt. eigenvalues -- 0.59123 0.59590 0.60278 0.60942 0.61268 Alpha virt. eigenvalues -- 0.61811 0.62444 0.63629 0.64450 0.64785 Alpha virt. eigenvalues -- 0.65285 0.66126 0.67369 0.69433 0.70695 Alpha virt. eigenvalues -- 0.72682 0.73730 0.74715 0.77219 0.79614 Alpha virt. eigenvalues -- 0.79952 0.81074 0.81258 0.82288 0.83540 Alpha virt. eigenvalues -- 0.83920 0.84200 0.85080 0.86016 0.86802 Alpha virt. eigenvalues -- 0.88075 0.88894 0.89613 0.90724 0.92024 Alpha virt. eigenvalues -- 0.92921 0.94024 0.95239 0.95777 0.97233 Alpha virt. eigenvalues -- 0.99378 1.00200 1.02082 1.03574 1.04279 Alpha virt. eigenvalues -- 1.06581 1.07785 1.10271 1.10683 1.11736 Alpha virt. eigenvalues -- 1.12619 1.14168 1.14702 1.18670 1.20897 Alpha virt. eigenvalues -- 1.21311 1.23495 1.23998 1.24925 1.29984 Alpha virt. eigenvalues -- 1.33842 1.34592 1.38890 1.41339 1.42146 Alpha virt. eigenvalues -- 1.42399 1.43828 1.47069 1.47583 1.48854 Alpha virt. eigenvalues -- 1.49561 1.50929 1.51299 1.51828 1.54988 Alpha virt. eigenvalues -- 1.58713 1.60338 1.65820 1.68186 1.68658 Alpha virt. eigenvalues -- 1.70228 1.72124 1.74082 1.75487 1.76966 Alpha virt. eigenvalues -- 1.78176 1.78308 1.79489 1.80953 1.82457 Alpha virt. eigenvalues -- 1.82979 1.85855 1.86563 1.88786 1.89649 Alpha virt. eigenvalues -- 1.90797 1.92659 1.93188 1.93999 1.94785 Alpha virt. eigenvalues -- 1.96357 1.96508 1.97916 1.98178 2.02582 Alpha virt. eigenvalues -- 2.04003 2.05591 2.07180 2.08145 2.11116 Alpha virt. eigenvalues -- 2.12306 2.13907 2.15301 2.16058 2.17950 Alpha virt. eigenvalues -- 2.18521 2.20149 2.23837 2.28028 2.30173 Alpha virt. eigenvalues -- 2.30594 2.31937 2.34688 2.37605 2.38398 Alpha virt. eigenvalues -- 2.39102 2.39686 2.42220 2.43329 2.44616 Alpha virt. eigenvalues -- 2.52465 2.53110 2.55602 2.57018 2.57858 Alpha virt. eigenvalues -- 2.59015 2.60837 2.62084 2.62946 2.65162 Alpha virt. eigenvalues -- 2.68536 2.69552 2.70018 2.72172 2.73557 Alpha virt. eigenvalues -- 2.74230 2.76426 2.78155 2.79189 2.79647 Alpha virt. eigenvalues -- 2.85023 2.87157 2.91960 2.94625 2.98529 Alpha virt. eigenvalues -- 2.99113 3.02565 3.05587 3.17043 3.30461 Alpha virt. eigenvalues -- 3.42780 3.96183 4.07792 4.10724 4.10896 Alpha virt. eigenvalues -- 4.14213 4.15580 4.21478 4.22970 4.31550 Alpha virt. eigenvalues -- 4.33974 4.35163 4.38958 4.53287 4.54915 Alpha virt. eigenvalues -- 4.61265 4.75504 4.80432 4.96557 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.467330 0.310069 -0.099750 -0.041057 0.003534 0.273381 2 C 0.310069 4.381839 0.218381 -0.017284 -0.000166 -0.041633 3 N -0.099750 0.218381 7.454004 0.219700 -0.081686 -0.100315 4 C -0.041057 -0.017284 0.219700 4.384740 0.575858 0.305826 5 O 0.003534 -0.000166 -0.081686 0.575858 8.046931 -0.072475 6 C 0.273381 -0.041633 -0.100315 0.305826 -0.072475 5.472372 7 H -0.020643 0.002615 0.001560 -0.023804 0.000020 0.340241 8 C -0.054603 -0.003364 -0.000420 -0.023050 -0.000338 0.312498 9 H 0.004272 0.000010 0.000434 -0.001741 0.004256 -0.047557 10 O -0.079059 0.008900 -0.002144 0.008770 -0.000204 -0.078630 11 C 0.311296 -0.022768 -0.000771 -0.002647 0.000024 -0.054853 12 H -0.046300 -0.002055 0.000426 0.000045 0.000002 0.004064 13 C -0.045338 0.004446 -0.000198 0.001293 -0.000014 -0.030962 14 H 0.002544 -0.000111 0.000001 0.000003 -0.000000 0.000216 15 C -0.031119 0.001326 -0.000225 0.004507 0.000087 -0.045340 16 H 0.000205 0.000002 0.000002 -0.000114 0.000002 0.002525 17 C 0.005488 -0.016803 0.175361 -0.017207 0.001811 0.005708 18 C -0.000480 0.002470 -0.053914 -0.000439 -0.000799 0.000488 19 C 0.000003 -0.000056 0.004910 0.000022 -0.000017 -0.000002 20 C 0.000000 0.000015 0.000330 0.000013 0.000005 0.000000 21 C -0.000002 0.000046 0.004778 -0.000051 -0.000007 0.000002 22 C 0.000567 -0.000854 -0.054082 0.002548 -0.000048 -0.000514 23 H -0.000007 0.004179 -0.010343 -0.000027 0.000002 -0.000014 24 H -0.000000 -0.000007 -0.000118 0.000000 -0.000000 -0.000000 25 H 0.000000 0.000000 0.000004 0.000000 0.000000 0.000000 26 H -0.000000 0.000000 -0.000120 -0.000006 -0.000004 -0.000000 27 H 0.000002 -0.000017 -0.011045 0.004135 0.006807 -0.000127 28 O -0.071393 0.577647 -0.082013 -0.000172 -0.000023 0.003432 29 H 0.341006 -0.024734 0.001859 0.002041 -0.000040 -0.020604 7 8 9 10 11 12 1 C -0.020643 -0.054603 0.004272 -0.079059 0.311296 -0.046300 2 C 0.002615 -0.003364 0.000010 0.008900 -0.022768 -0.002055 3 N 0.001560 -0.000420 0.000434 -0.002144 -0.000771 0.000426 4 C -0.023804 -0.023050 -0.001741 0.008770 -0.002647 0.000045 5 O 0.000020 -0.000338 0.004256 -0.000204 0.000024 0.000002 6 C 0.340241 0.312498 -0.047557 -0.078630 -0.054853 0.004064 7 H 0.540156 -0.020525 0.001934 0.003624 0.002425 -0.000116 8 C -0.020525 4.892929 0.376413 0.242884 -0.064574 0.007482 9 H 0.001934 0.376413 0.542385 -0.027373 0.007402 -0.000179 10 O 0.003624 0.242884 -0.027373 8.274919 0.243528 -0.027235 11 C 0.002425 -0.064574 0.007402 0.243528 4.891799 0.376425 12 H -0.000116 0.007482 -0.000179 -0.027235 0.376425 0.539941 13 C 0.000480 -0.048905 0.004285 -0.055402 0.363053 -0.033359 14 H -0.000038 0.005919 -0.000117 0.002894 -0.040338 -0.000806 15 C -0.004105 0.362379 -0.033612 -0.055797 -0.048879 0.004224 16 H 0.000591 -0.040257 -0.000826 0.002876 0.005907 -0.000117 17 C -0.000118 0.000004 0.000002 -0.000132 -0.000080 0.000004 18 C 0.000000 -0.000008 -0.000004 0.000010 0.000015 -0.000000 19 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 20 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 21 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 22 C 0.000009 0.000002 0.000000 -0.000001 -0.000002 -0.000001 23 H 0.000001 -0.000000 -0.000000 0.000000 0.000002 -0.000000 24 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 25 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 26 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 27 H 0.000003 0.000011 0.000021 0.000042 -0.000001 -0.000000 28 O -0.000036 0.000017 0.000002 -0.000148 -0.000641 0.003852 29 H -0.002083 0.002231 -0.000118 0.003600 -0.020917 0.001978 13 14 15 16 17 18 1 C -0.045338 0.002544 -0.031119 0.000205 0.005488 -0.000480 2 C 0.004446 -0.000111 0.001326 0.000002 -0.016803 0.002470 3 N -0.000198 0.000001 -0.000225 0.000002 0.175361 -0.053914 4 C 0.001293 0.000003 0.004507 -0.000114 -0.017207 -0.000439 5 O -0.000014 -0.000000 0.000087 0.000002 0.001811 -0.000799 6 C -0.030962 0.000216 -0.045340 0.002525 0.005708 0.000488 7 H 0.000480 -0.000038 -0.004105 0.000591 -0.000118 0.000000 8 C -0.048905 0.005919 0.362379 -0.040257 0.000004 -0.000008 9 H 0.004285 -0.000117 -0.033612 -0.000826 0.000002 -0.000004 10 O -0.055402 0.002894 -0.055797 0.002876 -0.000132 0.000010 11 C 0.363053 -0.040338 -0.048879 0.005907 -0.000080 0.000015 12 H -0.033359 -0.000806 0.004224 -0.000117 0.000004 -0.000000 13 C 4.962550 0.359660 0.664926 -0.040158 0.000006 -0.000000 14 H 0.359660 0.562416 -0.040224 -0.003093 -0.000000 0.000000 15 C 0.664926 -0.040224 4.963810 0.359752 0.000004 -0.000000 16 H -0.040158 -0.003093 0.359752 0.562340 -0.000000 -0.000000 17 C 0.000006 -0.000000 0.000004 -0.000000 4.600023 0.539655 18 C -0.000000 0.000000 -0.000000 -0.000000 0.539655 4.930814 19 C 0.000000 0.000000 0.000000 0.000000 -0.009295 0.526568 20 C 0.000000 -0.000000 0.000000 -0.000000 -0.038453 -0.036506 21 C -0.000000 0.000000 -0.000000 -0.000000 -0.009511 -0.043186 22 C -0.000000 -0.000000 -0.000000 0.000000 0.537267 -0.063846 23 H -0.000000 -0.000000 0.000000 -0.000000 -0.036629 0.005777 24 H -0.000000 0.000000 -0.000000 0.000000 0.003703 0.000767 25 H 0.000000 -0.000000 0.000000 -0.000000 0.000578 0.004786 26 H -0.000000 0.000000 -0.000000 0.000000 0.003665 -0.038658 27 H 0.000000 -0.000000 0.000000 -0.000000 -0.034978 0.352529 28 O 0.000080 0.000003 -0.000015 -0.000000 0.001906 -0.000073 29 H -0.004145 0.000640 0.000491 -0.000041 -0.000064 0.000003 19 20 21 22 23 24 1 C 0.000003 0.000000 -0.000002 0.000567 -0.000007 -0.000000 2 C -0.000056 0.000015 0.000046 -0.000854 0.004179 -0.000007 3 N 0.004910 0.000330 0.004778 -0.054082 -0.010343 -0.000118 4 C 0.000022 0.000013 -0.000051 0.002548 -0.000027 0.000000 5 O -0.000017 0.000005 -0.000007 -0.000048 0.000002 -0.000000 6 C -0.000002 0.000000 0.000002 -0.000514 -0.000014 -0.000000 7 H 0.000000 -0.000000 -0.000000 0.000009 0.000001 0.000000 8 C -0.000000 0.000000 0.000000 0.000002 -0.000000 -0.000000 9 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 10 O -0.000000 0.000000 -0.000000 -0.000001 0.000000 -0.000000 11 C -0.000000 -0.000000 0.000000 -0.000002 0.000002 -0.000000 12 H -0.000000 -0.000000 0.000000 -0.000001 -0.000000 -0.000000 13 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 14 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 15 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 16 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 17 C -0.009295 -0.038453 -0.009511 0.537267 -0.036629 0.003703 18 C 0.526568 -0.036506 -0.043186 -0.063846 0.005777 0.000767 19 C 4.866756 0.545407 -0.023603 -0.043204 0.000220 0.004590 20 C 0.545407 4.853178 0.546074 -0.036886 0.004663 -0.042382 21 C -0.023603 0.546074 4.863647 0.528660 -0.040431 0.358298 22 C -0.043204 -0.036886 0.528660 4.934934 0.352416 -0.038947 23 H 0.000220 0.004663 -0.040431 0.352416 0.567081 -0.005545 24 H 0.004590 -0.042382 0.358298 -0.038947 -0.005545 0.589591 25 H -0.042879 0.360195 -0.042937 0.004805 -0.000157 -0.005494 26 H 0.358326 -0.042475 0.004572 0.000793 0.000014 -0.000187 27 H -0.040635 0.004614 0.000218 0.005739 -0.000144 0.000014 28 O -0.000009 0.000006 -0.000031 -0.000105 0.006078 -0.000004 29 H -0.000000 0.000000 -0.000000 -0.000008 -0.000004 0.000000 25 26 27 28 29 1 C 0.000000 -0.000000 0.000002 -0.071393 0.341006 2 C 0.000000 0.000000 -0.000017 0.577647 -0.024734 3 N 0.000004 -0.000120 -0.011045 -0.082013 0.001859 4 C 0.000000 -0.000006 0.004135 -0.000172 0.002041 5 O 0.000000 -0.000004 0.006807 -0.000023 -0.000040 6 C 0.000000 -0.000000 -0.000127 0.003432 -0.020604 7 H -0.000000 -0.000000 0.000003 -0.000036 -0.002083 8 C -0.000000 0.000000 0.000011 0.000017 0.002231 9 H -0.000000 0.000000 0.000021 0.000002 -0.000118 10 O 0.000000 -0.000000 0.000042 -0.000148 0.003600 11 C -0.000000 0.000000 -0.000001 -0.000641 -0.020917 12 H -0.000000 0.000000 -0.000000 0.003852 0.001978 13 C 0.000000 -0.000000 0.000000 0.000080 -0.004145 14 H -0.000000 0.000000 -0.000000 0.000003 0.000640 15 C 0.000000 -0.000000 0.000000 -0.000015 0.000491 16 H -0.000000 0.000000 -0.000000 -0.000000 -0.000041 17 C 0.000578 0.003665 -0.034978 0.001906 -0.000064 18 C 0.004786 -0.038658 0.352529 -0.000073 0.000003 19 C -0.042879 0.358326 -0.040635 -0.000009 -0.000000 20 C 0.360195 -0.042475 0.004614 0.000006 0.000000 21 C -0.042937 0.004572 0.000218 -0.000031 -0.000000 22 C 0.004805 0.000793 0.005739 -0.000105 -0.000008 23 H -0.000157 0.000014 -0.000144 0.006078 -0.000004 24 H -0.005494 -0.000187 0.000014 -0.000004 0.000000 25 H 0.594024 -0.005489 -0.000154 0.000000 -0.000000 26 H -0.005489 0.588543 -0.005440 -0.000000 -0.000000 27 H -0.000154 -0.005440 0.560227 0.000004 0.000000 28 O 0.000000 -0.000000 0.000004 8.043832 0.000086 29 H -0.000000 -0.000000 0.000000 0.000086 0.542077 Mulliken charges: 1 1 C -0.229945 2 C 0.617909 3 N -0.584605 4 C 0.618098 5 O -0.483520 6 C -0.227729 7 H 0.177807 8 C 0.053275 9 H 0.170110 10 O -0.465920 11 C 0.054594 12 H 0.171725 13 C -0.102297 14 H 0.150430 15 C -0.102190 16 H 0.150405 17 C 0.288087 18 C -0.125970 19 C -0.147101 20 C -0.117799 21 C -0.146537 22 C -0.129242 23 H 0.152869 24 H 0.135722 25 H 0.132719 26 H 0.136466 27 H 0.158176 28 O -0.482283 29 H 0.176748 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.053198 2 C 0.617909 3 N -0.584605 4 C 0.618098 5 O -0.483520 6 C -0.049922 8 C 0.223385 10 O -0.465920 11 C 0.226319 13 C 0.048133 15 C 0.048215 17 C 0.288087 18 C 0.032206 19 C -0.010635 20 C 0.014920 21 C -0.010816 22 C 0.023626 28 O -0.482283 APT charges: 1 1 C -0.122541 2 C 1.041501 3 N -0.943321 4 C 1.042939 5 O -0.715307 6 C -0.117778 7 H -0.005404 8 C 0.423621 9 H 0.003731 10 O -0.601645 11 C 0.428826 12 H 0.003196 13 C -0.082483 14 H 0.049058 15 C -0.082147 16 H 0.048533 17 C 0.367504 18 C -0.074912 19 C -0.001989 20 C -0.023627 21 C -0.003226 22 C -0.070248 23 H 0.058509 24 H 0.013046 25 H 0.015725 26 H 0.013936 27 H 0.060701 28 O -0.714628 29 H -0.011571 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.134112 2 C 1.041501 3 N -0.943321 4 C 1.042939 5 O -0.715307 6 C -0.123182 8 C 0.427352 10 O -0.601645 11 C 0.432023 13 C -0.033425 15 C -0.033614 17 C 0.367504 18 C -0.014211 19 C 0.011947 20 C -0.007902 21 C 0.009819 22 C -0.011739 28 O -0.714628 Electronic spatial extent (au): = 4368.9747 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.3095 Y= 0.3789 Z= -1.4047 Tot= 2.7296 Quadrupole moment (field-independent basis, Debye-Ang): XX= -80.9772 YY= -106.8247 ZZ= -102.7027 XY= 1.0104 XZ= -5.8937 YZ= -5.3838 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 15.8577 YY= -9.9899 ZZ= -5.8678 XY= 1.0104 XZ= -5.8937 YZ= -5.3838 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.1443 YYY= -6.4862 ZZZ= -6.2807 XYY= 15.8795 XXY= 6.5580 XXZ= -6.7051 XZZ= 2.5046 YZZ= 4.9879 YYZ= 8.4609 XYZ= 17.9904 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4109.1062 YYYY= -948.5081 ZZZZ= -376.3572 XXXY= -7.9275 XXXZ= -78.7876 YYYX= -4.3073 YYYZ= -32.6080 ZZZX= -3.8048 ZZZY= 8.1132 XXYY= -827.7833 XXZZ= -865.2321 YYZZ= -201.3522 XXYZ= -19.2925 YYXZ= 4.0271 ZZXY= 9.7433 N-N= 1.290348118521D+03 E-N=-4.491044077341D+03 KE= 8.130232742589D+02 Exact polarizability: 201.532 -1.353 145.372 -9.985 -8.502 89.369 Approx polarizability: 260.613 -4.698 276.068 -16.541 -13.957 150.701 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.8571 -0.0008 -0.0006 0.0004 0.3983 2.8918 Low frequencies --- 42.6209 47.5195 84.4853 Diagonal vibrational polarizability: 28.2789465 19.9011091 47.3407396 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 42.6183 47.5190 84.4853 Red. masses -- 6.0739 4.1714 5.5768 Frc consts -- 0.0065 0.0055 0.0235 IR Inten -- 2.2783 0.7978 0.6758 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.01 0.01 -0.03 -0.06 0.01 -0.01 -0.07 2 6 -0.01 -0.03 0.11 0.01 -0.01 -0.09 0.03 -0.02 0.07 3 7 -0.02 -0.03 0.13 0.00 -0.02 -0.04 0.01 0.00 0.01 4 6 -0.02 -0.04 0.15 0.01 -0.03 -0.01 -0.04 0.01 -0.08 5 8 -0.00 -0.06 0.21 0.02 -0.03 -0.00 -0.09 0.06 -0.23 6 6 -0.03 -0.03 0.05 0.02 -0.04 0.02 -0.01 -0.05 0.05 7 1 -0.10 -0.04 0.03 0.06 -0.10 0.05 0.09 -0.15 0.11 8 6 0.08 0.02 -0.01 -0.03 0.02 0.09 -0.10 0.04 0.18 9 1 0.11 0.03 0.04 -0.05 0.03 0.15 -0.19 0.08 0.33 10 8 0.17 0.05 0.00 -0.05 0.09 0.03 -0.01 0.24 0.06 11 6 0.09 0.04 -0.08 -0.02 0.05 -0.04 0.09 0.12 -0.14 12 1 0.14 0.06 -0.08 -0.03 0.10 -0.10 0.18 0.24 -0.25 13 6 0.05 0.05 -0.20 -0.01 0.01 0.02 0.05 -0.07 -0.13 14 1 0.03 0.06 -0.30 0.00 -0.01 -0.01 0.11 -0.16 -0.27 15 6 0.05 0.04 -0.16 -0.02 -0.02 0.10 -0.05 -0.13 0.09 16 1 0.01 0.04 -0.22 -0.01 -0.06 0.16 -0.11 -0.27 0.17 17 6 -0.03 -0.01 0.05 0.00 -0.01 -0.02 0.01 0.00 0.02 18 6 -0.13 -0.05 -0.08 -0.01 -0.12 -0.18 0.03 0.01 0.04 19 6 -0.15 -0.04 -0.20 -0.01 -0.11 -0.14 0.03 -0.02 0.02 20 6 -0.09 0.02 -0.19 0.01 0.01 0.07 0.01 -0.06 -0.03 21 6 0.01 0.07 -0.06 0.03 0.11 0.23 -0.01 -0.06 -0.05 22 6 0.03 0.05 0.06 0.02 0.10 0.19 -0.01 -0.03 -0.02 23 1 0.10 0.09 0.17 0.03 0.18 0.32 -0.02 -0.04 -0.04 24 1 0.06 0.12 -0.05 0.05 0.20 0.40 -0.03 -0.09 -0.08 25 1 -0.11 0.03 -0.29 0.02 0.02 0.11 0.00 -0.09 -0.05 26 1 -0.22 -0.07 -0.31 -0.02 -0.19 -0.27 0.04 -0.02 0.04 27 1 -0.18 -0.10 -0.09 -0.04 -0.21 -0.34 0.04 0.04 0.07 28 8 0.01 -0.04 0.15 0.02 0.01 -0.14 0.07 -0.05 0.21 29 1 -0.11 -0.03 -0.05 0.02 -0.07 -0.09 -0.08 -0.08 -0.17 4 5 6 A A A Frequencies -- 92.6770 146.8977 175.0100 Red. masses -- 6.1743 8.7642 6.1704 Frc consts -- 0.0312 0.1114 0.1113 IR Inten -- 1.7077 4.8607 0.8881 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.03 -0.00 0.02 0.04 -0.07 0.01 -0.01 0.18 2 6 -0.05 -0.12 0.03 0.02 0.05 -0.01 -0.03 0.03 0.02 3 7 -0.02 -0.13 -0.12 -0.04 0.12 -0.28 -0.06 0.06 -0.13 4 6 0.05 -0.10 -0.07 0.01 0.05 0.02 -0.02 0.03 0.02 5 8 0.11 -0.12 -0.09 0.09 -0.04 0.41 -0.03 0.04 -0.05 6 6 0.04 -0.03 -0.00 -0.01 0.04 -0.07 -0.00 -0.01 0.17 7 1 0.09 -0.00 0.01 -0.02 0.02 -0.07 0.02 0.03 0.16 8 6 0.06 0.04 0.02 -0.09 -0.01 -0.04 0.07 -0.03 0.11 9 1 0.12 0.04 0.04 -0.19 0.01 -0.05 0.08 -0.03 0.13 10 8 0.01 0.04 0.01 -0.11 0.03 -0.07 0.23 -0.03 0.16 11 6 -0.05 0.05 -0.01 -0.00 0.00 -0.06 0.14 -0.03 0.10 12 1 -0.11 0.05 -0.02 0.02 0.02 -0.07 0.26 -0.03 0.13 13 6 -0.04 0.13 0.01 0.00 -0.10 0.02 0.09 -0.04 -0.11 14 1 -0.08 0.17 0.01 0.06 -0.15 0.06 0.07 -0.04 -0.25 15 6 0.04 0.12 0.03 -0.05 -0.10 0.04 0.04 -0.05 -0.09 16 1 0.07 0.16 0.04 -0.06 -0.16 0.11 -0.03 -0.05 -0.22 17 6 -0.02 -0.10 -0.13 -0.01 0.07 -0.18 -0.08 0.02 -0.18 18 6 -0.07 -0.03 -0.06 0.11 0.04 -0.15 -0.01 0.00 -0.16 19 6 -0.05 0.15 0.08 0.14 -0.04 -0.02 0.02 -0.01 0.02 20 6 0.02 0.24 0.15 0.05 -0.08 0.07 -0.04 -0.00 0.14 21 6 0.07 0.14 0.03 -0.08 -0.04 0.03 -0.13 -0.03 0.05 22 6 0.05 -0.04 -0.11 -0.10 0.04 -0.10 -0.16 -0.01 -0.13 23 1 0.09 -0.11 -0.18 -0.19 0.07 -0.12 -0.23 -0.00 -0.17 24 1 0.12 0.20 0.06 -0.15 -0.07 0.11 -0.18 -0.03 0.12 25 1 0.04 0.39 0.28 0.07 -0.13 0.17 -0.01 0.01 0.30 26 1 -0.10 0.22 0.16 0.24 -0.06 0.01 0.11 -0.01 0.07 27 1 -0.12 -0.09 -0.09 0.18 0.07 -0.21 0.03 0.01 -0.22 28 8 -0.09 -0.19 0.19 0.08 -0.03 0.31 -0.08 0.05 -0.11 29 1 -0.11 -0.00 -0.01 0.02 0.04 -0.07 0.03 -0.04 0.16 7 8 9 A A A Frequencies -- 216.8253 269.0727 282.0364 Red. masses -- 5.4811 5.8460 5.6915 Frc consts -- 0.1518 0.2494 0.2667 IR Inten -- 0.5824 2.3179 0.5624 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.15 0.06 -0.08 -0.01 0.08 -0.01 -0.00 0.04 2 6 -0.07 0.05 0.05 -0.05 0.01 0.03 -0.05 -0.06 -0.05 3 7 0.02 -0.03 0.09 0.03 0.00 0.01 -0.03 -0.04 -0.17 4 6 0.08 0.07 -0.01 -0.05 -0.02 0.03 0.03 -0.06 -0.07 5 8 0.23 0.00 0.03 -0.15 0.01 0.05 0.17 -0.11 -0.05 6 6 0.00 0.17 -0.04 -0.08 -0.03 0.07 0.02 0.00 0.02 7 1 0.03 0.22 -0.04 -0.05 -0.02 0.08 0.08 0.03 0.04 8 6 -0.13 0.02 -0.03 -0.09 -0.02 0.06 0.00 -0.01 0.04 9 1 -0.33 0.04 -0.07 -0.06 -0.02 0.07 -0.01 -0.01 0.04 10 8 -0.04 0.06 -0.02 -0.03 -0.02 0.09 0.04 -0.01 0.05 11 6 0.10 0.02 -0.01 -0.09 -0.02 0.06 0.01 -0.01 0.03 12 1 0.27 0.02 0.03 -0.05 -0.02 0.07 0.05 -0.01 0.04 13 6 0.07 -0.18 -0.06 -0.15 0.03 -0.13 -0.00 -0.02 -0.04 14 1 0.16 -0.29 -0.08 -0.22 0.07 -0.32 -0.02 -0.01 -0.11 15 6 -0.08 -0.20 -0.00 -0.15 0.03 -0.13 -0.01 -0.02 -0.01 16 1 -0.15 -0.31 0.01 -0.23 0.08 -0.32 -0.03 -0.03 -0.05 17 6 0.02 -0.09 0.03 0.10 0.00 -0.02 -0.00 0.15 0.04 18 6 -0.04 -0.09 -0.00 0.18 -0.02 -0.04 0.06 0.21 0.16 19 6 -0.05 0.01 0.01 0.20 -0.02 -0.05 0.05 0.05 0.02 20 6 0.01 0.08 0.03 0.24 0.02 -0.04 -0.03 -0.11 -0.18 21 6 0.07 0.02 -0.02 0.20 0.04 -0.02 -0.05 0.05 0.04 22 6 0.06 -0.08 -0.02 0.18 0.03 -0.05 -0.03 0.20 0.18 23 1 0.11 -0.12 -0.04 0.22 0.00 -0.05 -0.07 0.28 0.26 24 1 0.11 0.05 -0.04 0.18 0.04 0.01 -0.09 0.01 0.04 25 1 0.01 0.16 0.06 0.24 0.02 -0.02 -0.07 -0.31 -0.41 26 1 -0.11 0.04 0.01 0.17 -0.02 -0.07 0.09 0.02 0.00 27 1 -0.09 -0.13 -0.00 0.22 0.00 -0.05 0.12 0.29 0.23 28 8 -0.22 0.03 -0.07 -0.14 -0.01 0.01 -0.18 -0.13 -0.01 29 1 -0.06 0.21 0.08 -0.04 -0.03 0.08 -0.00 0.00 0.05 10 11 12 A A A Frequencies -- 330.4385 397.6410 417.1176 Red. masses -- 5.7122 6.3695 2.9959 Frc consts -- 0.3675 0.5934 0.3071 IR Inten -- 12.9206 0.3778 0.5726 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.03 -0.04 -0.04 -0.03 -0.00 -0.00 -0.00 2 6 0.07 0.01 -0.02 0.01 -0.05 0.11 0.00 0.00 0.00 3 7 0.00 0.00 -0.01 0.05 -0.06 0.36 -0.00 -0.00 0.00 4 6 0.07 0.02 -0.03 0.03 -0.07 0.15 0.00 -0.00 -0.00 5 8 0.27 -0.05 -0.05 0.15 -0.07 -0.09 0.01 -0.01 -0.01 6 6 0.01 0.02 0.04 -0.02 -0.04 0.01 -0.00 0.00 0.00 7 1 0.09 -0.02 0.08 -0.14 -0.08 -0.02 -0.00 0.00 0.00 8 6 -0.10 -0.02 0.08 0.01 -0.03 -0.03 0.00 0.00 -0.00 9 1 -0.10 -0.02 0.07 0.02 -0.03 -0.02 -0.00 -0.00 -0.00 10 8 -0.06 -0.02 0.10 -0.07 -0.01 -0.07 0.00 -0.00 0.00 11 6 -0.10 -0.02 0.08 -0.05 -0.01 -0.08 0.00 0.00 -0.00 12 1 -0.09 -0.01 0.07 -0.07 -0.01 -0.09 -0.00 0.00 -0.00 13 6 -0.18 0.03 -0.14 -0.05 0.01 -0.04 0.00 -0.00 -0.00 14 1 -0.29 0.10 -0.43 -0.06 0.03 -0.02 0.00 -0.00 -0.00 15 6 -0.18 0.03 -0.14 0.02 -0.01 0.04 0.00 -0.00 0.00 16 1 -0.30 0.11 -0.43 0.07 -0.01 0.14 0.00 -0.00 0.00 17 6 -0.01 -0.02 0.02 -0.02 0.22 -0.04 -0.01 -0.00 0.00 18 6 -0.05 -0.02 0.01 0.06 0.14 -0.16 0.02 0.11 0.18 19 6 -0.05 0.01 0.02 0.12 -0.02 -0.06 -0.03 -0.11 -0.18 20 6 -0.05 0.01 0.01 0.05 -0.01 0.12 -0.00 0.00 0.00 21 6 -0.03 -0.02 -0.01 -0.10 -0.02 -0.03 0.02 0.11 0.18 22 6 -0.02 -0.03 0.01 -0.11 0.14 -0.14 -0.03 -0.11 -0.18 23 1 -0.02 -0.03 0.01 -0.23 0.19 -0.16 -0.06 -0.24 -0.39 24 1 -0.02 -0.02 -0.04 -0.22 -0.10 0.01 0.05 0.23 0.38 25 1 -0.05 0.02 0.01 0.08 -0.02 0.29 -0.00 0.00 0.00 26 1 -0.06 0.02 0.04 0.24 -0.07 -0.06 -0.07 -0.23 -0.37 27 1 -0.06 -0.04 0.01 0.18 0.21 -0.23 0.06 0.24 0.39 28 8 0.30 0.09 0.00 -0.04 -0.03 -0.02 0.01 0.01 0.00 29 1 0.08 -0.01 0.09 -0.11 -0.04 -0.07 0.00 -0.00 0.00 13 14 15 A A A Frequencies -- 433.3635 493.5212 520.0625 Red. masses -- 4.3039 4.6910 4.1796 Frc consts -- 0.4762 0.6732 0.6660 IR Inten -- 0.6993 11.8347 5.4887 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.01 0.02 -0.17 -0.02 0.09 -0.06 -0.04 -0.07 2 6 0.07 -0.08 0.02 -0.10 0.01 0.13 -0.06 0.09 -0.10 3 7 0.00 -0.07 0.03 -0.14 -0.02 -0.02 -0.10 0.07 -0.10 4 6 -0.07 -0.08 -0.01 -0.08 -0.06 0.05 -0.08 -0.00 0.03 5 8 -0.04 -0.10 -0.00 0.07 -0.11 -0.06 0.12 -0.07 -0.06 6 6 -0.08 0.02 -0.01 -0.14 0.03 0.04 -0.11 -0.05 0.06 7 1 -0.05 -0.00 0.00 -0.23 0.13 -0.02 -0.17 -0.13 0.06 8 6 -0.11 0.11 -0.06 -0.01 0.02 -0.08 0.01 -0.01 0.00 9 1 -0.05 0.12 -0.01 -0.01 0.02 -0.09 0.05 -0.02 0.02 10 8 -0.01 0.11 0.02 0.04 0.01 -0.03 0.09 -0.01 0.03 11 6 0.10 0.08 0.09 -0.00 0.02 -0.06 -0.02 -0.01 -0.04 12 1 0.05 0.10 0.05 0.05 0.02 -0.05 -0.06 0.00 -0.07 13 6 0.14 -0.04 0.24 0.04 -0.00 0.01 0.03 -0.02 0.07 14 1 0.31 -0.17 0.48 0.13 -0.06 0.27 0.10 -0.06 0.28 15 6 -0.14 0.08 -0.22 0.05 -0.02 0.06 0.01 0.00 -0.02 16 1 -0.29 0.06 -0.47 0.16 -0.11 0.37 0.06 -0.02 0.08 17 6 -0.01 0.03 -0.01 -0.09 -0.10 -0.14 -0.00 0.10 0.25 18 6 0.01 0.02 -0.02 0.03 -0.04 0.03 0.03 -0.06 0.04 19 6 0.02 -0.01 -0.00 0.06 0.00 0.09 0.01 -0.06 -0.09 20 6 0.01 -0.01 0.01 0.10 -0.05 -0.12 0.08 0.10 0.11 21 6 -0.01 -0.01 -0.00 0.06 0.07 0.03 0.01 -0.02 -0.12 22 6 -0.01 0.02 -0.02 0.04 0.04 -0.01 0.01 -0.01 0.02 23 1 -0.03 0.03 -0.02 0.14 0.09 0.13 0.05 -0.18 -0.22 24 1 -0.03 -0.02 0.01 0.04 0.12 0.18 -0.04 -0.17 -0.37 25 1 0.01 -0.01 0.03 0.09 -0.08 -0.18 0.09 0.12 0.15 26 1 0.04 -0.02 -0.00 0.02 0.12 0.23 -0.09 -0.18 -0.34 27 1 0.03 0.03 -0.03 0.11 0.07 0.13 -0.00 -0.20 -0.20 28 8 0.06 -0.07 -0.05 0.15 0.17 -0.03 -0.03 0.06 0.06 29 1 0.00 0.00 -0.01 -0.32 0.00 0.03 0.03 -0.15 -0.12 16 17 18 A A A Frequencies -- 540.0017 605.2959 618.2444 Red. masses -- 4.1803 8.2995 10.2911 Frc consts -- 0.7182 1.7916 2.3176 IR Inten -- 1.3698 20.3189 11.5978 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 -0.15 -0.06 -0.02 -0.21 0.02 -0.11 0.04 2 6 -0.03 0.12 -0.10 -0.06 -0.04 -0.21 0.01 -0.35 0.05 3 7 0.02 0.06 0.04 -0.03 -0.05 0.22 -0.20 0.02 -0.07 4 6 0.05 0.06 0.19 -0.05 0.13 -0.20 0.01 0.30 0.19 5 8 0.10 0.10 -0.06 0.03 0.07 0.09 0.10 0.36 0.02 6 6 -0.01 -0.12 0.12 -0.04 0.10 -0.20 0.02 0.05 0.09 7 1 -0.17 -0.34 0.11 0.15 -0.05 -0.09 -0.22 -0.04 0.03 8 6 0.03 -0.05 0.04 -0.09 0.02 0.02 0.01 -0.00 -0.03 9 1 0.12 -0.05 0.10 -0.20 0.02 -0.08 0.01 -0.01 -0.05 10 8 -0.02 -0.00 -0.01 0.38 -0.05 0.23 -0.07 0.01 -0.04 11 6 -0.03 -0.02 -0.06 -0.09 -0.03 -0.00 0.00 0.01 -0.04 12 1 -0.12 0.00 -0.11 -0.21 0.02 -0.10 -0.02 0.03 -0.08 13 6 0.02 -0.05 0.12 -0.08 -0.01 0.08 0.01 0.00 -0.01 14 1 0.06 -0.07 0.24 -0.00 -0.07 0.26 0.03 -0.01 0.05 15 6 -0.03 0.01 -0.14 -0.09 -0.03 0.07 0.01 0.01 -0.03 16 1 -0.08 0.07 -0.29 -0.02 -0.05 0.23 0.02 -0.00 0.02 17 6 -0.01 -0.09 -0.13 -0.08 -0.00 -0.06 -0.18 -0.03 0.07 18 6 -0.01 -0.02 -0.01 -0.04 0.00 -0.03 0.06 -0.13 0.10 19 6 -0.00 0.04 0.07 -0.01 -0.05 0.07 0.06 -0.06 0.01 20 6 -0.03 -0.05 -0.09 0.06 -0.05 -0.04 0.17 0.05 -0.03 21 6 0.02 0.03 0.07 0.04 0.02 0.02 -0.05 0.13 -0.08 22 6 0.01 -0.03 -0.00 0.01 0.07 -0.09 -0.06 0.05 -0.01 23 1 0.03 0.06 0.14 0.04 0.16 0.05 0.12 -0.06 -0.04 24 1 0.06 0.14 0.22 -0.02 0.05 0.20 -0.15 0.04 -0.09 25 1 -0.03 -0.05 -0.12 0.06 0.03 -0.01 0.18 -0.04 -0.03 26 1 0.02 0.14 0.23 0.01 0.03 0.21 -0.13 -0.02 -0.08 27 1 -0.00 0.06 0.14 0.07 0.14 0.05 0.14 -0.12 -0.03 28 8 -0.11 0.04 0.08 0.03 -0.09 0.04 0.10 -0.32 -0.14 29 1 0.16 -0.23 -0.25 0.09 0.08 -0.05 -0.23 -0.01 0.02 19 20 21 A A A Frequencies -- 632.1873 652.2975 670.4075 Red. masses -- 6.3894 4.9850 2.8402 Frc consts -- 1.5045 1.2497 0.7521 IR Inten -- 0.2461 14.4814 4.9010 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.02 0.10 0.15 -0.03 -0.06 -0.04 0.05 2 6 0.01 -0.01 -0.04 0.09 0.03 -0.26 0.03 -0.05 0.08 3 7 -0.04 0.01 -0.08 0.01 -0.04 -0.01 0.07 0.01 -0.06 4 6 -0.01 0.02 0.08 -0.07 -0.07 0.27 0.06 0.02 0.05 5 8 0.01 0.03 -0.02 -0.04 -0.05 -0.09 0.01 0.06 -0.00 6 6 -0.01 0.01 0.06 -0.12 0.14 0.10 -0.03 -0.01 0.05 7 1 -0.10 0.01 0.03 -0.39 0.07 0.02 -0.06 0.02 0.03 8 6 0.01 0.00 -0.02 -0.06 0.07 -0.13 -0.06 0.01 -0.07 9 1 0.01 0.00 -0.03 -0.16 0.05 -0.28 -0.03 0.00 -0.10 10 8 -0.05 0.00 -0.03 0.03 -0.03 0.01 0.08 -0.01 0.04 11 6 0.02 0.00 0.01 0.03 0.01 0.12 -0.07 0.02 -0.09 12 1 0.05 -0.01 0.04 0.12 -0.06 0.22 -0.05 0.06 -0.13 13 6 0.01 0.00 -0.03 -0.03 0.03 -0.11 -0.08 0.00 -0.03 14 1 -0.00 0.02 -0.06 -0.04 0.03 -0.18 0.14 -0.12 0.60 15 6 0.02 -0.00 0.00 -0.00 -0.02 0.11 -0.08 0.01 -0.06 16 1 0.02 -0.00 0.01 0.07 -0.10 0.35 0.13 -0.16 0.53 17 6 -0.04 0.12 -0.05 0.02 -0.02 -0.00 0.13 0.01 -0.02 18 6 -0.25 0.15 -0.02 0.02 -0.02 -0.02 0.01 0.09 -0.03 19 6 -0.22 -0.24 0.15 0.03 0.05 -0.00 -0.01 0.07 -0.06 20 6 0.05 -0.09 0.09 -0.03 -0.01 -0.03 -0.13 0.00 0.04 21 6 0.28 -0.19 0.04 -0.02 0.02 0.02 0.03 -0.09 0.04 22 6 0.20 0.19 -0.12 -0.01 -0.05 0.00 0.04 -0.07 0.05 23 1 0.07 0.21 -0.19 -0.02 -0.05 0.01 -0.07 -0.04 0.01 24 1 0.14 -0.31 0.04 0.03 0.06 0.05 0.13 -0.05 -0.06 25 1 -0.02 0.25 -0.14 -0.02 -0.04 -0.01 -0.13 -0.00 0.01 26 1 -0.11 -0.33 0.09 0.04 0.07 0.04 0.11 -0.01 -0.09 27 1 -0.13 0.19 -0.15 -0.01 -0.04 0.01 -0.09 0.02 -0.02 28 8 0.01 -0.03 -0.00 0.04 -0.12 0.04 0.01 -0.03 -0.04 29 1 0.03 -0.01 0.00 0.34 0.07 0.02 -0.14 -0.03 0.02 22 23 24 A A A Frequencies -- 700.1349 723.0951 729.8645 Red. masses -- 2.3015 3.8367 2.2283 Frc consts -- 0.6647 1.1820 0.6994 IR Inten -- 11.8838 34.3254 26.5450 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.01 0.16 -0.10 0.02 0.03 0.03 0.04 2 6 0.04 0.00 0.04 0.15 0.05 0.10 -0.02 0.03 -0.09 3 7 0.00 0.02 0.00 0.00 0.08 0.01 0.01 -0.02 0.04 4 6 -0.03 0.02 -0.03 -0.15 0.08 -0.11 0.03 -0.02 -0.06 5 8 0.02 -0.01 0.01 0.08 -0.03 0.02 -0.03 -0.02 0.01 6 6 -0.03 -0.02 -0.01 -0.14 -0.10 -0.03 0.08 -0.01 0.04 7 1 -0.02 -0.03 -0.01 -0.14 -0.17 -0.02 0.20 0.02 0.08 8 6 -0.02 -0.01 0.00 -0.11 -0.02 -0.02 0.02 0.03 0.03 9 1 0.01 -0.01 0.01 0.02 -0.04 0.00 0.13 0.01 0.01 10 8 -0.00 -0.00 -0.00 -0.03 -0.04 0.00 -0.10 -0.01 0.06 11 6 0.01 -0.01 -0.01 0.11 -0.04 0.01 -0.02 -0.02 0.01 12 1 -0.00 -0.00 -0.02 0.06 -0.04 -0.02 0.12 0.00 0.02 13 6 0.00 0.02 -0.01 0.05 0.14 -0.08 0.00 -0.00 -0.13 14 1 0.00 0.03 0.00 0.07 0.13 0.03 0.18 -0.07 0.61 15 6 -0.01 0.02 0.01 -0.05 0.11 0.06 0.02 0.02 -0.15 16 1 0.01 0.01 0.05 0.05 -0.01 0.38 0.20 -0.25 0.50 17 6 0.02 0.07 0.11 -0.01 -0.01 -0.01 -0.05 0.00 0.02 18 6 -0.02 -0.05 -0.09 -0.01 -0.03 0.01 -0.01 -0.04 0.02 19 6 0.02 0.08 0.14 -0.02 -0.04 -0.02 -0.01 -0.04 0.04 20 6 -0.02 -0.06 -0.09 0.01 -0.00 -0.02 0.06 -0.00 -0.02 21 6 0.03 0.08 0.14 0.01 -0.02 -0.04 -0.03 0.05 -0.02 22 6 -0.01 -0.05 -0.09 0.00 -0.02 -0.01 -0.03 0.04 -0.03 23 1 -0.07 -0.26 -0.45 0.07 0.12 0.24 0.01 0.03 -0.02 24 1 -0.01 -0.06 -0.07 0.05 0.15 0.24 -0.10 0.02 0.02 25 1 -0.08 -0.27 -0.47 0.05 0.20 0.28 0.06 -0.01 -0.01 26 1 -0.01 -0.05 -0.07 -0.01 0.14 0.25 -0.07 -0.01 0.03 27 1 -0.08 -0.26 -0.45 0.03 0.11 0.25 0.03 -0.02 -0.01 28 8 -0.02 -0.01 -0.01 -0.09 -0.02 -0.02 0.00 0.01 0.03 29 1 0.02 -0.03 -0.00 0.22 -0.19 -0.02 0.14 0.01 0.08 25 26 27 A A A Frequencies -- 770.3091 778.1133 821.2498 Red. masses -- 2.5474 3.7401 4.4538 Frc consts -- 0.8906 1.3342 1.7698 IR Inten -- 14.2395 11.2844 10.1930 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.01 0.02 -0.08 -0.07 -0.02 0.11 0.11 -0.04 2 6 -0.06 -0.04 -0.07 -0.08 -0.01 -0.11 0.17 0.01 0.10 3 7 -0.04 0.01 0.01 -0.05 -0.04 0.10 0.00 0.03 0.01 4 6 -0.04 0.03 -0.05 -0.07 0.08 -0.08 -0.17 0.05 -0.07 5 8 0.02 0.01 0.01 0.04 0.04 0.03 0.02 -0.06 0.01 6 6 -0.04 0.04 0.03 -0.11 0.02 -0.01 -0.12 0.09 0.05 7 1 -0.02 0.11 0.02 -0.09 -0.01 0.00 -0.18 0.13 0.02 8 6 0.06 0.02 0.05 -0.01 0.04 0.06 0.10 -0.04 0.04 9 1 0.06 0.02 0.07 0.07 0.02 0.03 -0.01 0.01 0.18 10 8 -0.07 0.02 0.01 -0.12 -0.03 0.05 -0.01 0.10 0.05 11 6 -0.02 -0.02 0.02 0.07 -0.07 0.06 -0.10 -0.04 -0.06 12 1 0.03 -0.01 0.01 0.10 -0.07 0.06 0.02 0.10 -0.19 13 6 0.05 -0.03 -0.00 0.16 0.05 -0.05 -0.19 -0.12 0.05 14 1 -0.01 0.02 -0.02 0.10 0.11 -0.09 -0.40 0.12 0.22 15 6 0.10 -0.02 -0.04 0.09 0.04 -0.01 0.22 -0.08 -0.11 16 1 0.06 -0.01 -0.14 0.01 -0.08 -0.02 0.39 0.19 -0.16 17 6 0.06 0.09 0.14 0.02 -0.08 -0.14 -0.01 -0.04 -0.08 18 6 0.00 0.01 -0.10 0.04 0.10 0.01 0.00 -0.00 0.02 19 6 0.01 0.05 -0.04 0.04 0.09 -0.05 -0.00 0.00 0.00 20 6 -0.07 -0.06 -0.08 -0.06 0.04 0.09 -0.00 0.02 0.03 21 6 0.05 -0.06 0.02 0.05 -0.06 0.04 0.01 -0.00 0.00 22 6 0.02 -0.08 -0.05 0.05 -0.03 0.09 0.01 -0.01 0.02 23 1 0.01 0.04 0.13 -0.04 -0.10 -0.07 0.02 -0.00 0.04 24 1 0.18 0.24 0.41 0.08 -0.24 -0.40 0.01 -0.06 -0.12 25 1 0.01 0.25 0.42 -0.13 -0.25 -0.37 -0.03 -0.08 -0.16 26 1 0.17 0.28 0.40 0.09 -0.18 -0.41 -0.03 -0.07 -0.12 27 1 -0.00 0.10 0.11 -0.02 0.00 -0.09 0.00 -0.00 0.03 28 8 0.04 -0.04 -0.00 0.03 -0.02 0.02 -0.02 -0.05 -0.04 29 1 -0.11 -0.00 0.02 -0.04 -0.10 -0.03 0.17 0.16 0.04 28 29 30 A A A Frequencies -- 834.6223 843.1665 873.8088 Red. masses -- 6.3323 1.2536 5.9082 Frc consts -- 2.5989 0.5251 2.6579 IR Inten -- 3.0368 0.0212 7.8593 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.24 -0.01 0.00 -0.00 -0.00 0.27 -0.17 2 6 0.03 -0.02 0.21 -0.00 -0.00 0.00 0.03 -0.04 0.08 3 7 0.00 0.02 -0.12 0.00 -0.00 -0.00 -0.00 -0.05 -0.00 4 6 0.06 -0.08 0.20 0.00 0.00 0.00 -0.04 0.01 -0.10 5 8 -0.03 -0.01 -0.05 -0.00 -0.00 -0.00 -0.03 -0.04 0.02 6 6 0.01 0.10 -0.21 -0.00 0.00 0.00 -0.00 0.15 0.28 7 1 -0.08 -0.27 -0.16 -0.00 -0.00 0.00 0.22 0.02 0.40 8 6 -0.01 0.16 0.03 -0.00 0.00 0.00 -0.04 -0.09 0.19 9 1 0.01 0.09 -0.34 -0.00 0.00 -0.00 0.04 -0.17 -0.10 10 8 -0.11 -0.10 0.33 -0.00 -0.00 0.00 0.00 -0.24 -0.07 11 6 0.01 -0.15 -0.05 0.00 -0.00 0.00 0.04 0.02 -0.21 12 1 -0.00 0.06 -0.31 -0.00 -0.00 0.00 -0.04 -0.21 0.03 13 6 0.11 0.01 -0.04 0.00 0.00 -0.00 0.09 0.08 0.02 14 1 -0.06 0.20 -0.04 0.00 0.00 -0.00 0.17 0.01 0.11 15 6 0.08 0.02 -0.02 0.00 0.00 0.00 -0.09 0.07 0.02 16 1 -0.13 -0.19 -0.12 -0.00 -0.00 -0.00 -0.16 0.06 -0.08 17 6 0.00 0.01 0.02 0.00 0.00 0.00 0.00 -0.00 0.00 18 6 -0.01 -0.01 0.00 0.01 0.04 0.07 0.00 0.01 -0.00 19 6 -0.01 -0.02 0.01 0.01 0.03 0.05 0.00 0.00 -0.01 20 6 0.01 -0.01 -0.02 -0.00 0.00 0.00 -0.00 -0.00 -0.00 21 6 -0.01 0.01 -0.01 -0.01 -0.03 -0.05 -0.00 -0.00 0.00 22 6 -0.01 0.01 -0.00 -0.01 -0.04 -0.07 0.00 -0.00 0.00 23 1 -0.00 -0.02 -0.05 0.08 0.28 0.46 -0.00 -0.02 -0.02 24 1 -0.02 0.03 0.05 0.06 0.22 0.38 0.00 -0.00 -0.00 25 1 0.03 0.06 0.09 -0.00 -0.00 -0.01 0.00 0.01 0.02 26 1 -0.02 0.04 0.09 -0.06 -0.23 -0.38 0.02 0.01 0.02 27 1 -0.01 -0.02 -0.00 -0.07 -0.27 -0.45 0.01 0.01 -0.01 28 8 -0.03 0.04 -0.04 0.00 0.00 0.00 0.03 -0.03 -0.03 29 1 -0.13 0.29 -0.04 -0.01 0.00 -0.00 -0.21 0.20 -0.34 31 32 33 A A A Frequencies -- 886.6354 917.6763 921.9584 Red. masses -- 2.8022 1.6174 1.6168 Frc consts -- 1.2979 0.8025 0.8097 IR Inten -- 62.6182 1.2731 0.5845 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.11 -0.11 -0.01 -0.01 -0.04 -0.03 -0.00 -0.04 2 6 -0.02 -0.03 0.06 -0.02 0.00 0.01 -0.02 -0.01 0.01 3 7 -0.07 0.00 -0.02 0.01 -0.04 0.01 -0.01 0.01 -0.01 4 6 -0.02 0.01 0.07 0.02 0.01 -0.02 0.02 -0.01 -0.01 5 8 0.01 0.00 -0.02 -0.00 0.02 0.01 -0.00 0.01 0.00 6 6 -0.00 -0.05 -0.15 0.01 -0.02 0.04 0.03 -0.02 0.03 7 1 -0.11 -0.33 -0.12 0.07 -0.13 0.09 0.10 -0.12 0.08 8 6 0.08 -0.04 0.14 -0.09 0.00 -0.04 -0.07 0.00 -0.04 9 1 0.17 -0.01 0.41 -0.23 0.02 -0.06 -0.19 0.01 -0.10 10 8 0.04 0.03 -0.10 0.00 0.02 -0.00 -0.00 0.00 0.01 11 6 0.08 -0.03 0.15 0.08 -0.02 0.04 0.09 -0.00 0.04 12 1 0.19 -0.18 0.36 0.20 -0.02 0.07 0.24 -0.00 0.08 13 6 -0.09 0.01 -0.03 -0.06 0.01 -0.02 -0.07 0.01 -0.04 14 1 0.00 -0.04 0.29 -0.11 0.10 0.26 -0.06 0.06 0.35 15 6 -0.08 0.01 -0.03 0.07 -0.00 0.02 0.06 -0.01 0.05 16 1 0.01 -0.09 0.27 0.11 0.21 -0.19 0.05 0.24 -0.28 17 6 -0.02 -0.00 0.00 -0.00 -0.02 -0.03 0.01 0.03 0.05 18 6 0.01 0.02 -0.01 0.01 0.04 0.06 -0.01 -0.03 -0.06 19 6 0.02 0.03 -0.02 0.00 -0.00 -0.01 -0.00 0.01 0.01 20 6 -0.02 -0.00 -0.00 -0.01 -0.04 -0.06 0.01 0.03 0.06 21 6 0.03 -0.03 0.01 -0.01 -0.00 -0.01 0.01 0.00 0.01 22 6 0.01 -0.02 0.01 0.01 0.04 0.06 -0.01 -0.04 -0.06 23 1 0.01 -0.03 -0.01 -0.07 -0.22 -0.38 0.06 0.20 0.35 24 1 0.07 -0.00 0.01 -0.00 0.04 0.08 -0.01 -0.04 -0.06 25 1 -0.01 0.02 0.03 0.06 0.22 0.39 -0.05 -0.20 -0.34 26 1 0.06 0.02 -0.01 0.02 0.03 0.05 -0.00 -0.02 -0.04 27 1 0.00 0.01 -0.04 -0.05 -0.21 -0.38 0.05 0.20 0.34 28 8 0.01 0.01 -0.01 0.00 0.02 0.00 0.00 0.01 -0.00 29 1 -0.11 0.34 0.05 -0.05 -0.09 -0.13 -0.11 -0.08 -0.15 34 35 36 A A A Frequencies -- 931.4112 932.1766 948.6503 Red. masses -- 1.7469 3.4087 3.1385 Frc consts -- 0.8929 1.7452 1.6641 IR Inten -- 2.8059 17.9339 40.6592 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.10 0.07 0.01 -0.01 -0.16 -0.08 -0.05 2 6 0.00 0.02 -0.06 -0.05 -0.00 -0.02 0.08 0.02 -0.02 3 7 -0.00 0.00 0.00 -0.09 -0.01 0.03 0.16 0.01 -0.03 4 6 -0.00 -0.01 0.06 -0.05 0.01 -0.01 0.08 -0.01 -0.03 5 8 -0.00 -0.01 -0.01 0.00 -0.01 0.00 -0.01 0.02 0.01 6 6 -0.03 0.04 -0.09 0.06 0.01 -0.02 -0.16 0.09 -0.00 7 1 -0.11 0.19 -0.16 -0.06 0.20 -0.12 -0.25 0.48 -0.13 8 6 -0.00 -0.06 0.08 0.16 -0.14 -0.11 0.12 -0.02 0.06 9 1 0.01 -0.05 0.16 0.38 -0.21 -0.31 0.24 -0.03 0.08 10 8 0.00 -0.01 -0.00 -0.08 -0.04 0.15 -0.02 0.00 -0.01 11 6 -0.00 -0.02 -0.10 0.15 0.17 -0.04 0.11 -0.01 0.06 12 1 -0.03 0.03 -0.16 0.37 0.35 -0.20 0.23 -0.01 0.08 13 6 0.01 0.05 -0.08 -0.12 -0.02 0.03 -0.05 -0.01 0.01 14 1 0.21 -0.07 0.56 0.02 -0.19 -0.08 -0.06 0.00 0.08 15 6 -0.00 0.00 0.09 -0.12 0.01 0.03 -0.06 -0.00 0.01 16 1 -0.21 0.20 -0.53 0.02 0.20 0.05 -0.07 -0.05 0.06 17 6 -0.00 -0.00 -0.01 -0.05 -0.01 0.00 0.09 0.00 -0.02 18 6 0.00 0.00 0.01 0.01 0.03 -0.00 -0.01 -0.03 0.02 19 6 -0.00 -0.00 0.00 0.03 0.05 -0.03 -0.05 -0.08 0.06 20 6 -0.00 -0.00 -0.01 -0.02 -0.01 -0.01 0.03 0.00 -0.01 21 6 0.00 -0.00 -0.00 0.04 -0.04 0.02 -0.08 0.08 -0.03 22 6 0.00 0.00 0.01 0.02 -0.01 0.02 -0.02 0.03 -0.01 23 1 -0.01 -0.02 -0.04 0.01 -0.06 -0.04 -0.04 0.04 -0.04 24 1 0.00 0.00 0.01 0.09 -0.01 0.02 -0.15 0.03 -0.01 25 1 0.01 0.02 0.03 -0.01 0.03 0.06 0.02 0.01 0.01 26 1 -0.00 -0.00 -0.00 0.08 0.02 -0.04 -0.13 -0.05 0.06 27 1 -0.01 -0.03 -0.03 0.01 -0.00 -0.08 -0.03 -0.05 0.03 28 8 0.00 -0.01 0.01 0.00 0.01 0.01 -0.00 -0.02 -0.00 29 1 0.11 0.10 0.24 -0.04 -0.10 -0.17 -0.23 -0.36 -0.33 37 38 39 A A A Frequencies -- 952.9076 963.0024 982.3303 Red. masses -- 2.4448 1.3489 2.8417 Frc consts -- 1.3080 0.7370 1.6157 IR Inten -- 1.0259 0.0872 3.1590 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.08 -0.00 -0.00 -0.00 0.09 -0.15 -0.02 2 6 -0.05 0.00 -0.06 0.00 0.00 0.00 -0.01 0.01 0.02 3 7 0.00 -0.04 -0.01 -0.00 0.00 0.00 -0.09 -0.00 0.01 4 6 0.06 -0.03 0.06 -0.00 -0.00 -0.00 -0.02 -0.02 0.02 5 8 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.02 -0.03 -0.00 6 6 -0.01 0.04 -0.06 0.00 0.00 0.00 0.08 0.14 0.05 7 1 -0.03 0.11 -0.08 0.00 -0.00 0.00 0.24 0.36 0.06 8 6 -0.12 -0.11 0.08 0.00 0.00 0.00 0.05 0.15 0.04 9 1 -0.28 -0.08 0.16 0.00 0.00 0.00 0.07 0.14 -0.06 10 8 0.00 0.01 -0.00 0.00 -0.00 -0.00 0.03 0.02 -0.09 11 6 0.12 -0.07 -0.12 -0.00 -0.00 0.00 0.06 -0.15 -0.04 12 1 0.27 0.00 -0.18 -0.00 -0.00 0.00 0.07 -0.09 -0.12 13 6 -0.01 0.02 0.13 -0.00 -0.00 -0.00 -0.08 -0.01 0.02 14 1 -0.36 0.33 -0.27 -0.00 0.00 0.00 -0.31 0.25 0.18 15 6 0.01 0.08 -0.10 -0.00 -0.00 -0.00 -0.08 -0.00 0.02 16 1 0.35 0.15 0.39 -0.00 -0.00 0.00 -0.31 -0.32 0.04 17 6 0.01 0.01 0.02 0.00 0.00 0.00 -0.06 -0.00 0.01 18 6 -0.00 -0.00 -0.01 -0.01 -0.04 -0.07 0.00 0.02 -0.01 19 6 0.00 0.00 -0.00 0.01 0.05 0.08 0.03 0.05 -0.03 20 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 21 6 -0.00 0.00 -0.00 -0.01 -0.05 -0.08 0.04 -0.04 0.02 22 6 -0.00 0.00 -0.01 0.01 0.04 0.07 0.00 -0.02 0.01 23 1 0.00 0.04 0.04 -0.06 -0.22 -0.36 0.02 -0.02 0.02 24 1 -0.01 0.00 0.01 0.07 0.28 0.47 0.07 -0.03 0.01 25 1 -0.00 -0.04 -0.04 0.00 -0.01 -0.02 -0.00 -0.00 -0.00 26 1 0.01 -0.00 0.00 -0.07 -0.27 -0.45 0.06 0.04 -0.02 27 1 0.00 0.03 0.05 0.05 0.23 0.38 0.01 0.02 -0.03 28 8 0.01 0.01 0.01 0.00 -0.00 -0.00 -0.02 0.02 0.01 29 1 0.03 0.05 0.13 -0.00 -0.00 -0.00 0.24 -0.34 -0.11 40 41 42 A A A Frequencies -- 992.2304 1019.1876 1021.7682 Red. masses -- 1.2534 1.8675 5.9609 Frc consts -- 0.7270 1.1429 3.6667 IR Inten -- 0.1515 3.8687 0.6614 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.04 -0.08 -0.07 -0.01 0.02 0.02 2 6 0.00 -0.00 -0.00 0.01 0.00 0.05 -0.00 0.00 -0.01 3 7 -0.00 0.01 -0.00 -0.04 -0.00 -0.01 0.00 -0.00 0.00 4 6 0.00 -0.00 0.00 0.01 -0.02 0.04 -0.00 0.00 -0.01 5 8 0.00 -0.00 -0.00 -0.02 -0.01 -0.01 0.01 0.01 0.00 6 6 0.00 0.00 -0.00 0.04 0.11 -0.03 -0.00 -0.02 0.01 7 1 0.01 -0.00 0.00 0.06 0.40 -0.09 -0.02 -0.10 0.02 8 6 -0.00 0.00 0.00 -0.04 -0.11 0.05 0.01 0.02 -0.01 9 1 -0.00 0.00 0.00 -0.34 -0.05 0.11 0.07 0.01 -0.03 10 8 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 11 6 0.00 -0.00 -0.00 -0.05 0.07 0.09 0.01 -0.02 -0.02 12 1 0.01 -0.00 0.00 -0.34 -0.02 0.12 0.07 0.01 -0.04 13 6 -0.00 -0.00 0.00 0.04 0.02 -0.05 -0.01 -0.00 0.01 14 1 -0.01 0.01 -0.00 0.30 -0.25 -0.03 -0.06 0.05 0.01 15 6 0.00 0.00 -0.00 0.04 0.01 -0.05 -0.01 -0.00 0.01 16 1 0.00 -0.00 0.00 0.29 0.24 0.09 -0.07 -0.05 -0.02 17 6 -0.00 -0.00 -0.00 -0.03 -0.00 0.01 0.04 0.00 -0.01 18 6 -0.00 -0.02 -0.02 -0.02 0.02 -0.01 -0.22 0.29 -0.14 19 6 0.01 0.04 0.07 0.01 0.02 -0.01 -0.02 -0.06 0.04 20 6 -0.01 -0.05 -0.08 0.03 0.00 -0.01 0.35 0.02 -0.07 21 6 0.01 0.04 0.06 0.02 -0.02 0.01 -0.04 0.06 -0.02 22 6 -0.00 -0.01 -0.02 -0.01 -0.02 0.01 -0.13 -0.31 0.20 23 1 0.04 0.11 0.19 0.00 -0.02 0.03 -0.06 -0.32 0.27 24 1 -0.06 -0.25 -0.42 0.02 -0.02 0.00 -0.00 0.05 -0.06 25 1 0.08 0.31 0.50 0.03 -0.00 -0.00 0.37 0.02 -0.06 26 1 -0.07 -0.27 -0.44 0.02 0.02 -0.02 0.02 -0.05 0.05 27 1 0.03 0.12 0.21 -0.02 0.03 -0.01 -0.19 0.31 -0.21 28 8 -0.00 -0.00 -0.00 -0.02 0.02 -0.00 0.01 -0.01 -0.00 29 1 -0.01 0.00 0.00 0.07 -0.31 -0.26 -0.01 0.08 0.07 43 44 45 A A A Frequencies -- 1045.1501 1060.4186 1074.5181 Red. masses -- 6.9246 2.1410 3.7054 Frc consts -- 4.4566 1.4185 2.5206 IR Inten -- 18.2586 2.0233 14.1576 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.09 -0.09 -0.02 0.01 0.01 -0.17 -0.01 -0.01 2 6 -0.06 -0.02 0.06 0.02 0.01 -0.00 0.11 0.02 -0.06 3 7 0.00 -0.15 -0.04 0.03 0.00 -0.00 -0.00 0.25 0.06 4 6 0.06 0.01 -0.06 0.02 -0.00 -0.01 -0.11 -0.01 0.07 5 8 -0.01 0.04 0.02 0.00 0.01 0.00 0.01 -0.08 -0.03 6 6 -0.02 0.03 0.13 -0.02 -0.02 0.00 0.17 0.00 0.00 7 1 -0.22 0.12 0.04 -0.03 -0.00 -0.00 0.46 0.20 0.06 8 6 0.06 -0.29 -0.20 0.00 -0.00 -0.01 -0.01 -0.09 -0.04 9 1 0.19 -0.29 -0.09 0.03 -0.00 0.01 -0.12 -0.10 -0.13 10 8 -0.00 0.31 0.08 -0.00 0.00 0.01 -0.00 0.08 0.02 11 6 -0.05 -0.36 0.03 -0.00 -0.00 -0.00 0.01 -0.10 -0.01 12 1 -0.17 -0.30 -0.07 0.03 -0.01 0.01 0.11 -0.14 0.07 13 6 0.10 0.09 -0.04 0.00 0.00 0.00 0.04 0.03 0.02 14 1 0.20 0.01 0.04 -0.01 0.02 -0.00 0.03 0.04 -0.01 15 6 -0.10 0.06 0.08 0.00 0.00 0.00 -0.04 0.03 -0.00 16 1 -0.21 0.00 -0.03 -0.02 -0.01 -0.01 -0.02 0.04 0.03 17 6 0.01 -0.00 0.05 -0.01 -0.00 0.00 -0.01 0.02 -0.08 18 6 -0.01 0.01 -0.02 -0.04 -0.06 0.04 0.05 -0.03 0.03 19 6 0.01 0.01 -0.01 -0.01 0.15 -0.09 -0.03 -0.04 0.03 20 6 -0.01 -0.02 0.01 0.15 0.01 -0.03 -0.01 0.04 -0.02 21 6 -0.02 0.02 -0.01 0.04 -0.15 0.08 0.04 -0.02 0.01 22 6 0.01 0.02 -0.03 -0.06 0.05 -0.02 -0.03 -0.03 0.04 23 1 0.06 0.04 0.03 -0.39 0.18 -0.06 -0.13 -0.05 -0.05 24 1 -0.06 -0.01 0.01 -0.26 -0.34 0.25 0.15 0.04 -0.04 25 1 0.00 -0.09 0.06 0.16 0.01 -0.03 -0.04 0.23 -0.13 26 1 0.07 -0.02 -0.01 -0.37 0.31 -0.13 -0.14 0.01 0.02 27 1 -0.01 0.05 0.05 -0.31 -0.22 0.19 0.11 -0.04 -0.10 28 8 0.01 0.05 0.00 0.00 -0.01 -0.00 -0.01 -0.09 -0.01 29 1 0.22 0.13 0.04 -0.04 0.01 -0.01 -0.47 0.21 0.04 46 47 48 A A A Frequencies -- 1119.7252 1120.3667 1173.7668 Red. masses -- 1.6091 1.3827 1.6706 Frc consts -- 1.1886 1.0226 1.3560 IR Inten -- 3.6132 6.9099 5.8521 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 -0.00 -0.01 -0.05 -0.00 -0.01 0.10 0.02 2 6 -0.05 -0.02 0.02 -0.01 -0.00 -0.00 0.04 0.01 0.01 3 7 0.00 -0.03 0.00 0.01 -0.01 0.00 -0.01 0.00 -0.00 4 6 0.05 -0.01 -0.02 0.00 -0.00 -0.01 0.04 -0.01 0.01 5 8 -0.01 0.01 0.01 -0.00 -0.00 0.00 0.00 0.02 0.00 6 6 -0.03 -0.00 0.00 -0.03 0.05 0.02 -0.00 -0.10 -0.03 7 1 -0.14 -0.01 -0.04 0.07 -0.25 0.13 0.02 0.39 -0.14 8 6 -0.01 -0.01 -0.01 0.04 0.08 0.02 -0.05 0.08 -0.03 9 1 0.02 -0.01 0.04 0.02 0.07 -0.08 0.29 0.11 0.35 10 8 0.00 -0.00 0.00 -0.01 0.00 -0.02 0.01 -0.01 0.04 11 6 -0.01 0.02 0.01 0.04 -0.08 -0.02 -0.05 -0.06 -0.06 12 1 -0.03 0.02 0.01 0.01 -0.02 -0.12 0.30 -0.26 0.25 13 6 0.01 0.01 -0.00 -0.05 -0.04 -0.00 -0.00 -0.04 0.01 14 1 -0.07 0.09 0.04 0.33 -0.48 -0.19 0.11 -0.18 -0.12 15 6 0.01 -0.01 -0.00 -0.05 0.04 0.02 -0.00 0.03 0.02 16 1 -0.06 -0.11 -0.01 0.31 0.52 0.06 0.10 0.22 -0.02 17 6 -0.01 0.04 -0.01 0.02 0.01 -0.01 -0.09 -0.01 0.02 18 6 0.10 -0.03 -0.00 0.02 -0.01 0.00 -0.01 0.01 -0.00 19 6 -0.04 -0.05 0.04 -0.01 -0.01 0.01 0.02 0.02 -0.01 20 6 -0.01 0.07 -0.04 0.00 0.01 -0.01 -0.01 -0.00 0.00 21 6 0.06 -0.04 0.02 0.00 -0.00 0.00 0.02 -0.02 0.01 22 6 -0.09 -0.04 0.04 -0.02 -0.00 0.00 -0.00 -0.01 0.01 23 1 -0.45 0.11 0.01 -0.10 0.04 -0.00 0.11 -0.06 0.02 24 1 0.24 0.06 -0.07 0.02 0.00 -0.01 0.07 0.01 -0.01 25 1 -0.08 0.47 -0.27 -0.01 0.08 -0.05 -0.01 0.00 -0.00 26 1 -0.24 0.03 0.02 -0.06 0.01 0.00 0.07 -0.00 -0.01 27 1 0.42 0.16 -0.16 0.05 0.01 -0.01 0.09 0.07 -0.06 28 8 0.01 0.01 -0.00 -0.00 0.01 0.00 0.00 -0.02 -0.01 29 1 0.10 -0.08 -0.07 0.11 0.14 0.23 0.03 -0.28 -0.30 49 50 51 A A A Frequencies -- 1194.8302 1207.3659 1208.1450 Red. masses -- 1.1022 4.5276 1.9965 Frc consts -- 0.9271 3.8886 1.7170 IR Inten -- 1.4821 161.1556 54.2202 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.08 0.05 0.03 0.09 0.03 -0.00 2 6 -0.01 -0.01 0.00 -0.15 -0.13 0.01 -0.14 -0.07 0.02 3 7 0.00 0.01 0.00 0.01 0.33 0.07 -0.03 0.07 0.02 4 6 0.01 -0.01 -0.01 0.24 -0.13 -0.09 -0.06 0.00 0.01 5 8 -0.00 -0.00 0.00 -0.03 -0.06 -0.00 0.01 -0.02 -0.01 6 6 -0.01 0.00 0.00 -0.13 0.06 0.01 0.04 0.01 -0.01 7 1 -0.02 -0.01 0.00 -0.27 -0.35 0.06 -0.01 0.08 -0.05 8 6 0.00 -0.00 -0.00 0.01 -0.02 -0.01 -0.03 0.02 -0.02 9 1 0.00 -0.00 0.00 0.03 -0.04 -0.06 0.15 0.03 0.18 10 8 -0.00 0.00 0.00 -0.00 0.02 -0.00 0.00 0.00 0.01 11 6 0.00 -0.00 0.00 0.02 -0.02 0.02 -0.02 -0.01 -0.02 12 1 -0.01 0.00 -0.00 -0.17 0.03 -0.09 0.08 -0.11 0.12 13 6 -0.00 0.00 -0.00 -0.01 0.01 -0.01 -0.00 -0.01 -0.00 14 1 -0.00 0.00 0.00 -0.02 0.02 0.01 0.01 -0.03 -0.02 15 6 0.00 -0.00 0.00 0.00 -0.01 0.01 0.00 0.01 0.01 16 1 0.00 0.00 0.00 0.01 -0.00 0.01 0.02 0.04 -0.00 17 6 -0.00 -0.00 0.00 -0.10 0.02 -0.04 0.17 0.01 -0.04 18 6 -0.00 -0.01 0.00 -0.01 -0.00 0.01 -0.01 -0.02 0.02 19 6 0.04 -0.02 0.00 -0.00 0.03 -0.01 -0.00 -0.05 0.03 20 6 -0.01 0.05 -0.03 -0.00 -0.02 0.01 0.02 -0.00 -0.00 21 6 -0.04 -0.02 0.02 0.01 -0.02 0.01 -0.02 0.05 -0.03 22 6 0.01 -0.01 0.00 0.03 -0.02 0.02 -0.01 0.02 -0.01 23 1 0.18 -0.08 0.02 0.46 -0.25 -0.00 -0.47 0.21 -0.06 24 1 -0.39 -0.23 0.20 0.02 -0.02 0.01 0.14 0.15 -0.11 25 1 -0.09 0.56 -0.33 0.03 -0.21 0.12 0.02 -0.04 0.02 26 1 0.45 -0.18 0.04 -0.18 0.10 -0.03 0.17 -0.12 0.05 27 1 -0.14 -0.09 0.08 0.02 -0.01 -0.07 -0.47 -0.32 0.25 28 8 0.00 -0.00 -0.00 0.02 -0.06 -0.02 0.02 -0.00 -0.01 29 1 0.02 -0.01 -0.01 0.20 -0.18 -0.12 0.07 -0.14 -0.16 52 53 54 A A A Frequencies -- 1220.2826 1232.3799 1241.1049 Red. masses -- 1.5935 1.2749 1.3413 Frc consts -- 1.3980 1.1408 1.2173 IR Inten -- 15.4941 0.0236 1.3156 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.00 0.01 -0.00 0.01 -0.04 0.05 0.02 0.09 2 6 0.08 0.03 -0.01 -0.00 -0.00 -0.01 0.01 0.02 -0.03 3 7 0.01 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.03 -0.01 4 6 0.08 -0.02 -0.02 0.01 -0.01 0.00 -0.01 0.00 0.04 5 8 -0.01 0.01 0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 6 6 -0.04 -0.00 0.00 0.00 -0.01 0.04 -0.06 0.06 -0.07 7 1 -0.00 -0.08 0.04 0.11 0.22 0.03 0.43 -0.36 0.21 8 6 0.02 -0.01 0.01 -0.07 0.01 -0.07 -0.01 -0.02 0.00 9 1 -0.07 -0.02 -0.11 0.35 0.07 0.53 0.34 -0.09 -0.10 10 8 -0.00 0.00 -0.01 0.00 -0.04 -0.01 -0.00 0.03 0.01 11 6 0.01 0.00 0.01 0.07 -0.02 0.06 0.01 -0.01 -0.01 12 1 -0.07 0.06 -0.08 -0.37 0.31 -0.44 -0.33 -0.13 0.04 13 6 0.00 0.01 0.00 -0.00 -0.01 -0.02 0.00 -0.02 -0.01 14 1 -0.01 0.01 0.01 -0.06 0.06 0.01 -0.07 0.06 0.03 15 6 0.00 -0.00 -0.00 0.00 -0.02 0.01 0.00 -0.02 0.00 16 1 -0.01 -0.02 0.00 0.06 0.05 0.02 0.07 0.07 0.00 17 6 -0.12 -0.01 0.02 -0.00 0.00 -0.00 0.00 -0.00 0.01 18 6 -0.06 -0.02 0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 19 6 0.07 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 20 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 21 6 0.07 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 22 6 -0.07 0.02 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 23 1 -0.32 0.12 -0.02 0.01 -0.01 -0.00 -0.01 0.01 0.00 24 1 0.47 0.24 -0.22 0.01 0.00 -0.00 -0.02 -0.01 0.01 25 1 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 26 1 0.55 -0.19 0.03 0.00 0.00 -0.00 0.00 0.00 -0.00 27 1 -0.28 -0.15 0.14 -0.00 -0.00 -0.00 0.03 0.02 -0.01 28 8 -0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 29 1 -0.01 0.04 0.06 -0.12 0.21 0.08 -0.38 -0.23 -0.35 55 56 57 A A A Frequencies -- 1257.6817 1286.6230 1310.7292 Red. masses -- 1.3046 1.2753 1.7906 Frc consts -- 1.2158 1.2439 1.8125 IR Inten -- 3.6288 1.1251 8.2895 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.01 -0.04 -0.01 0.04 0.04 0.04 -0.13 -0.03 2 6 0.00 -0.01 0.04 0.02 0.01 0.00 0.01 0.01 -0.02 3 7 -0.01 0.01 -0.01 -0.00 -0.01 -0.00 0.05 -0.00 -0.00 4 6 0.01 -0.01 0.04 -0.02 0.01 0.00 0.00 -0.00 -0.02 5 8 0.00 0.01 -0.00 -0.00 -0.01 -0.00 -0.01 -0.02 0.00 6 6 -0.07 0.03 -0.03 0.01 0.05 -0.02 0.06 0.14 0.04 7 1 0.55 -0.02 0.22 0.05 -0.33 0.08 -0.35 -0.31 -0.00 8 6 -0.04 -0.05 -0.02 0.05 -0.03 -0.05 -0.08 -0.03 -0.04 9 1 0.31 -0.11 -0.00 -0.35 0.13 0.42 0.44 -0.04 0.30 10 8 0.00 0.00 -0.02 0.00 -0.03 -0.01 0.01 -0.00 0.00 11 6 -0.04 0.05 0.01 -0.05 -0.05 0.03 -0.08 0.04 -0.02 12 1 0.33 0.13 0.03 0.34 0.32 -0.30 0.41 -0.10 0.28 13 6 0.02 0.00 0.01 -0.01 0.04 0.02 0.02 -0.01 0.00 14 1 -0.02 0.05 -0.01 0.16 -0.16 -0.07 -0.01 0.03 -0.01 15 6 0.02 -0.00 0.01 0.01 0.04 0.00 0.01 0.01 0.01 16 1 -0.02 -0.04 -0.03 -0.16 -0.18 -0.01 0.01 0.01 -0.02 17 6 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.04 0.00 0.01 18 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 19 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.01 -0.01 20 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 21 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 0.00 22 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 23 1 -0.00 0.00 -0.00 -0.01 0.00 0.00 0.04 -0.02 0.00 24 1 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.05 0.01 -0.01 25 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 26 1 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.05 -0.01 -0.00 27 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.03 0.02 -0.01 28 8 0.00 -0.01 -0.01 0.00 -0.01 -0.00 -0.01 0.02 0.01 29 1 0.57 -0.07 0.22 -0.06 -0.25 -0.24 -0.31 0.22 0.12 58 59 60 A A A Frequencies -- 1315.1058 1347.9883 1353.6039 Red. masses -- 1.6305 1.8524 4.1129 Frc consts -- 1.6615 1.9832 4.4399 IR Inten -- 4.5767 5.5718 3.2137 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.05 -0.04 0.05 -0.01 -0.01 0.01 -0.00 -0.01 2 6 -0.04 -0.01 -0.02 -0.01 -0.00 -0.00 0.00 0.00 -0.00 3 7 0.00 0.01 0.00 -0.00 0.01 0.00 0.00 -0.08 -0.01 4 6 0.04 -0.02 0.02 0.01 -0.00 -0.00 -0.00 0.00 0.00 5 8 0.00 0.02 -0.00 0.00 0.00 0.00 0.01 0.02 0.00 6 6 -0.13 -0.05 0.01 -0.05 -0.02 0.01 -0.02 -0.01 -0.00 7 1 0.41 0.35 0.12 0.15 0.08 0.06 0.08 0.05 0.02 8 6 0.02 -0.01 -0.00 0.09 0.02 -0.02 0.01 0.00 0.00 9 1 -0.18 0.01 -0.04 -0.27 0.11 0.09 -0.03 0.01 -0.02 10 8 0.00 -0.00 0.00 0.00 -0.02 -0.00 0.00 -0.00 -0.00 11 6 -0.03 -0.00 -0.00 -0.09 0.01 0.03 -0.02 0.00 0.01 12 1 0.22 -0.02 0.08 0.27 0.14 -0.03 0.07 0.04 -0.02 13 6 -0.05 0.03 0.02 0.14 -0.04 -0.05 0.02 -0.01 -0.01 14 1 0.17 -0.22 -0.09 -0.29 0.46 0.19 -0.04 0.06 0.02 15 6 0.05 0.04 -0.00 -0.14 -0.06 0.02 -0.02 -0.01 0.00 16 1 -0.16 -0.24 -0.03 0.28 0.50 0.05 0.04 0.07 0.01 17 6 -0.00 -0.01 0.01 0.00 -0.02 0.01 -0.04 0.28 -0.14 18 6 0.00 0.00 -0.00 0.01 0.01 -0.01 -0.11 -0.09 0.07 19 6 -0.00 0.00 -0.00 -0.01 0.01 -0.00 0.20 -0.10 0.03 20 6 0.00 -0.00 0.00 0.00 -0.01 0.01 -0.02 0.13 -0.08 21 6 0.00 0.00 -0.00 0.01 0.01 -0.01 -0.16 -0.12 0.09 22 6 -0.01 0.00 -0.00 -0.01 0.01 -0.00 0.13 -0.08 0.02 23 1 0.00 -0.00 -0.00 -0.02 0.01 -0.00 0.30 -0.14 0.05 24 1 -0.00 -0.00 0.00 -0.02 -0.01 0.01 0.39 0.21 -0.19 25 1 -0.00 0.01 -0.00 -0.00 0.01 -0.00 0.00 -0.01 0.00 26 1 0.01 -0.00 0.00 0.03 -0.01 0.00 -0.45 0.17 -0.03 27 1 0.01 0.00 -0.01 0.01 0.01 -0.01 -0.24 -0.17 0.15 28 8 -0.00 0.02 0.01 -0.00 0.00 0.00 -0.01 0.02 0.01 29 1 -0.46 0.39 0.07 -0.16 0.09 -0.02 -0.05 0.03 -0.01 61 62 63 A A A Frequencies -- 1360.5692 1371.3355 1394.1268 Red. masses -- 1.5190 1.5623 7.7720 Frc consts -- 1.6567 1.7310 8.8999 IR Inten -- 1.9434 0.3873 397.0516 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.01 -0.00 -0.00 0.00 0.03 0.02 -0.01 2 6 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.29 -0.15 0.02 3 7 0.02 -0.00 -0.00 0.00 -0.03 0.00 0.51 0.02 -0.09 4 6 -0.00 -0.00 0.00 -0.01 0.00 0.00 -0.29 0.12 0.10 5 8 0.00 0.00 -0.00 0.00 0.01 0.00 0.04 -0.04 -0.02 6 6 -0.03 0.03 0.01 0.00 0.00 -0.00 0.03 -0.01 -0.02 7 1 0.18 -0.11 0.12 0.00 -0.01 0.00 0.18 0.14 0.00 8 6 0.08 -0.00 -0.10 0.00 -0.00 -0.00 0.02 0.01 0.03 9 1 -0.31 0.19 0.53 -0.00 0.00 0.01 -0.06 -0.02 -0.14 10 8 -0.03 -0.02 0.06 -0.00 -0.00 0.00 0.00 0.00 -0.02 11 6 0.08 0.05 -0.09 0.00 0.00 -0.00 0.01 -0.02 0.03 12 1 -0.30 -0.43 0.37 -0.01 -0.01 0.00 -0.05 0.09 -0.12 13 6 -0.02 0.03 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.01 14 1 -0.04 0.05 0.02 0.00 -0.00 -0.00 0.00 -0.01 0.01 15 6 -0.02 -0.03 -0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 16 1 -0.04 -0.05 -0.01 -0.00 -0.00 -0.00 0.01 0.01 0.01 17 6 -0.01 0.00 -0.00 -0.00 0.02 -0.01 -0.22 -0.01 0.04 18 6 -0.01 -0.00 0.00 0.11 0.05 -0.04 -0.06 -0.03 0.02 19 6 0.00 0.00 -0.00 -0.03 0.00 0.00 0.00 0.05 -0.03 20 6 0.00 0.00 -0.00 0.02 -0.10 0.06 0.03 0.00 -0.00 21 6 -0.00 -0.00 0.00 0.03 0.00 -0.01 0.02 -0.05 0.03 22 6 0.00 -0.00 0.00 -0.12 0.04 -0.00 -0.07 0.02 0.00 23 1 0.01 -0.00 0.00 0.51 -0.23 0.05 0.23 -0.13 0.01 24 1 0.01 0.01 -0.01 0.25 0.14 -0.12 0.24 0.08 -0.08 25 1 0.00 -0.00 0.00 -0.05 0.31 -0.18 0.03 0.00 -0.01 26 1 0.01 0.00 -0.00 -0.29 0.11 -0.01 0.26 -0.05 -0.01 27 1 0.01 0.01 -0.01 -0.43 -0.28 0.23 0.20 0.15 -0.09 28 8 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.04 0.04 0.00 29 1 0.18 0.05 0.16 -0.00 -0.01 -0.00 0.18 -0.13 -0.07 64 65 66 A A A Frequencies -- 1504.4268 1548.2513 1649.2300 Red. masses -- 2.3067 2.2533 5.8867 Frc consts -- 3.0760 3.1824 9.4337 IR Inten -- 4.4946 64.2203 2.0430 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.00 0.00 0.00 0.01 0.00 -0.00 0.01 0.00 3 7 -0.00 0.04 -0.00 -0.05 -0.00 0.01 -0.00 0.04 -0.00 4 6 0.01 0.00 -0.00 0.00 -0.01 -0.00 0.00 0.01 0.00 5 8 -0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.00 6 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 7 1 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 8 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 10 8 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 11 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 12 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 13 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 14 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 15 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 16 1 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 17 6 0.02 -0.14 0.08 0.15 0.01 -0.03 0.04 -0.28 0.15 18 6 -0.11 0.04 -0.01 -0.06 -0.09 0.06 0.07 0.18 -0.12 19 6 0.14 0.02 -0.03 -0.12 0.08 -0.03 0.10 -0.18 0.09 20 6 0.02 -0.12 0.07 0.10 0.00 -0.02 -0.05 0.32 -0.18 21 6 -0.14 0.00 0.02 -0.09 -0.10 0.07 -0.05 -0.19 0.12 22 6 0.09 0.05 -0.05 -0.09 0.08 -0.04 -0.12 0.17 -0.08 23 1 -0.17 0.18 -0.08 0.44 -0.13 0.00 0.29 0.00 -0.06 24 1 0.24 0.25 -0.19 0.40 0.19 -0.17 0.26 -0.02 -0.03 25 1 -0.09 0.56 -0.32 0.12 0.01 -0.02 0.07 -0.42 0.24 26 1 -0.32 0.22 -0.09 0.45 -0.14 0.01 -0.25 -0.05 0.07 27 1 0.11 0.20 -0.13 0.40 0.17 -0.16 -0.30 -0.03 0.06 28 8 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 29 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 67 68 69 A A A Frequencies -- 1653.6404 1661.0548 1804.7376 Red. masses -- 5.9923 5.5041 12.8307 Frc consts -- 9.6545 8.9475 24.6224 IR Inten -- 0.7024 11.9675 541.0716 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 -0.00 -0.00 0.00 0.02 -0.04 -0.02 2 6 0.00 -0.00 0.00 0.02 -0.01 -0.01 -0.25 0.49 0.16 3 7 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.06 -0.01 4 6 0.00 0.00 0.00 0.02 0.01 -0.00 0.24 0.53 0.08 5 8 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.14 -0.35 -0.05 6 6 -0.01 0.01 -0.00 -0.00 0.00 0.00 -0.02 -0.05 -0.01 7 1 0.03 -0.03 0.02 -0.00 -0.00 0.00 0.06 0.06 0.01 8 6 0.02 -0.06 -0.02 0.00 -0.00 -0.00 -0.00 0.01 -0.01 9 1 -0.24 -0.01 0.07 -0.00 -0.00 0.00 0.04 0.01 0.01 10 8 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 11 6 0.01 0.06 0.01 0.00 0.00 0.00 0.00 0.00 0.01 12 1 -0.24 -0.03 0.06 0.00 -0.00 0.00 -0.03 0.02 -0.01 13 6 0.05 -0.45 -0.12 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 14 1 -0.44 -0.02 0.13 -0.00 0.00 0.00 -0.00 0.00 -0.00 15 6 0.04 0.46 0.11 0.00 0.00 0.00 0.00 -0.00 0.00 16 1 -0.44 -0.05 0.12 -0.00 -0.00 0.00 0.00 0.00 0.00 17 6 0.00 -0.00 0.00 -0.19 -0.01 0.03 -0.01 0.05 -0.01 18 6 -0.00 0.00 -0.00 0.27 0.08 -0.09 0.01 -0.01 0.00 19 6 0.00 -0.00 0.00 -0.29 0.05 0.01 -0.01 0.00 -0.00 20 6 -0.00 0.01 -0.00 0.14 0.00 -0.03 0.00 -0.01 0.01 21 6 0.00 -0.00 0.00 -0.26 -0.08 0.09 0.01 0.01 -0.01 22 6 -0.00 0.00 -0.00 0.30 -0.06 -0.01 -0.01 -0.01 0.01 23 1 0.01 -0.00 -0.00 -0.33 0.22 -0.07 0.05 -0.01 0.04 24 1 0.00 -0.00 0.00 0.21 0.22 -0.17 -0.01 -0.01 0.01 25 1 -0.00 -0.01 0.00 0.16 0.01 -0.03 0.00 -0.01 0.01 26 1 -0.01 0.00 0.00 0.28 -0.19 0.07 0.01 -0.01 0.00 27 1 -0.00 0.00 -0.00 -0.26 -0.25 0.19 -0.04 -0.02 0.06 28 8 -0.00 0.00 -0.00 -0.01 0.01 0.00 0.14 -0.33 -0.11 29 1 0.03 0.02 0.03 -0.00 -0.00 0.00 -0.06 0.05 0.02 70 71 72 A A A Frequencies -- 1862.0026 3123.7678 3131.2631 Red. masses -- 12.8033 1.0868 1.0869 Frc consts -- 26.1537 6.2485 6.2790 IR Inten -- 13.6638 4.8133 7.4425 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.01 -0.02 -0.04 0.04 0.02 0.04 -0.04 2 6 0.23 -0.53 -0.17 0.00 -0.00 0.00 -0.00 0.00 0.00 3 7 -0.06 -0.00 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 4 6 0.22 0.54 0.09 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 5 8 -0.13 -0.33 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.03 -0.03 -0.00 0.02 -0.01 -0.05 0.02 -0.02 -0.06 7 1 0.07 0.06 0.03 -0.23 0.14 0.61 -0.26 0.17 0.68 8 6 -0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 9 1 0.03 0.02 0.02 -0.00 -0.01 0.00 -0.01 -0.04 0.01 10 8 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 11 6 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 12 1 0.03 -0.02 0.01 0.00 -0.01 -0.01 -0.01 0.03 0.02 13 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 14 1 0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 15 6 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 16 1 0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 17 6 0.05 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 18 6 -0.02 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 19 6 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 20 6 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 21 6 0.01 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 22 6 -0.02 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 23 1 -0.00 -0.02 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 24 1 -0.01 -0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 25 1 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 26 1 -0.02 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 27 1 -0.00 0.02 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 28 8 -0.14 0.32 0.10 -0.00 0.00 -0.00 0.00 -0.00 -0.00 29 1 0.07 -0.07 -0.00 0.26 0.47 -0.52 -0.23 -0.42 0.46 73 74 75 A A A Frequencies -- 3172.9161 3175.7038 3187.5326 Red. masses -- 1.0889 1.0934 1.0856 Frc consts -- 6.4587 6.4969 6.4990 IR Inten -- 18.2181 3.0828 0.0302 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 2 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 3 7 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 4 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 5 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 6 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 7 1 -0.01 0.00 0.02 0.01 -0.01 -0.03 0.00 -0.00 -0.00 8 6 -0.01 -0.07 0.01 0.01 0.05 -0.01 0.00 0.00 -0.00 9 1 0.11 0.76 -0.16 -0.09 -0.59 0.12 -0.00 -0.00 0.00 10 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 11 6 0.01 -0.04 -0.03 0.01 -0.05 -0.04 0.00 -0.00 -0.00 12 1 -0.10 0.46 0.39 -0.13 0.59 0.50 -0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 14 1 -0.03 -0.03 0.00 -0.03 -0.03 0.00 -0.00 -0.00 0.00 15 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 16 1 0.03 -0.03 -0.02 -0.02 0.02 0.01 -0.00 0.00 0.00 17 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 18 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 19 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.02 0.03 -0.02 20 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.06 -0.00 0.01 21 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.03 -0.03 0.01 22 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 23 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.03 -0.06 0.04 24 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.31 0.37 -0.17 25 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.68 0.04 -0.13 26 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.18 -0.38 0.26 27 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.04 0.05 -0.02 28 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.01 -0.01 0.01 0.02 -0.03 0.00 0.00 -0.00 76 77 78 A A A Frequencies -- 3198.8206 3210.5254 3234.6832 Red. masses -- 1.0904 1.0958 1.0872 Frc consts -- 6.5740 6.6550 6.7024 IR Inten -- 17.6177 31.4078 2.0601 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 2 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 3 7 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 5 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 6 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 7 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 8 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 9 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.04 0.01 10 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 11 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 12 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.03 -0.03 13 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.04 0.04 -0.01 14 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.51 -0.48 0.08 15 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.04 0.03 0.02 16 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.52 -0.37 -0.29 17 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 18 6 -0.00 0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 19 6 -0.02 -0.05 0.03 -0.01 -0.03 0.02 0.00 0.00 -0.00 20 6 0.00 0.00 -0.00 -0.06 -0.00 0.01 0.00 -0.00 0.00 21 6 0.04 -0.04 0.02 -0.02 0.03 -0.02 -0.00 0.00 -0.00 22 6 0.00 0.01 -0.00 -0.00 -0.01 0.01 0.00 0.00 -0.00 23 1 -0.04 -0.09 0.06 0.05 0.10 -0.07 -0.00 -0.00 0.00 24 1 -0.42 0.50 -0.23 0.28 -0.33 0.16 0.00 -0.00 0.00 25 1 -0.02 -0.01 0.01 0.70 0.04 -0.13 -0.00 0.00 0.00 26 1 0.25 0.54 -0.36 0.17 0.38 -0.25 -0.00 -0.00 0.00 27 1 0.06 -0.08 0.04 0.07 -0.09 0.04 0.00 -0.00 0.00 28 8 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 29 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 79 80 81 A A A Frequencies -- 3240.9992 3245.2099 3257.4856 Red. masses -- 1.0931 1.0931 1.1077 Frc consts -- 6.7653 6.7825 6.9255 IR Inten -- 2.4596 1.4689 7.9449 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 2 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 3 7 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 4 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 5 8 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 6 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 8 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 9 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.03 0.01 10 8 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 11 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 12 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.03 0.02 13 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.04 -0.05 0.00 14 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.50 0.48 -0.07 15 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.05 0.04 0.03 16 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.52 -0.38 -0.29 17 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 18 6 0.00 -0.00 0.00 0.05 -0.06 0.03 0.00 -0.00 0.00 19 6 0.00 0.00 -0.00 -0.01 -0.01 0.01 0.00 0.00 -0.00 20 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 21 6 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 22 6 -0.03 -0.07 0.04 0.00 0.00 -0.00 -0.00 0.00 0.00 23 1 0.37 0.75 -0.50 -0.01 -0.02 0.01 0.00 -0.00 0.00 24 1 -0.11 0.13 -0.06 0.01 -0.02 0.01 -0.00 0.00 -0.00 25 1 -0.04 -0.00 0.01 0.03 0.00 -0.01 -0.00 -0.00 0.00 26 1 -0.01 -0.01 0.01 0.06 0.13 -0.09 -0.00 -0.00 0.00 27 1 -0.02 0.02 -0.01 -0.60 0.70 -0.33 -0.00 0.00 -0.00 28 8 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 29 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 7 and mass 14.00307 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 8 and mass 15.99491 Atom 29 has atomic number 1 and mass 1.00783 Molecular mass: 241.07389 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1551.197933 6469.692291 7240.943154 X 0.999984 0.000775 -0.005586 Y -0.000935 0.999587 -0.028727 Z 0.005561 0.028731 0.999572 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05584 0.01339 0.01196 Rotational constants (GHZ): 1.16345 0.27895 0.24924 Zero-point vibrational energy 591972.6 (Joules/Mol) 141.48484 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 61.32 68.37 121.56 133.34 211.35 (Kelvin) 251.80 311.96 387.14 405.79 475.43 572.12 600.14 623.51 710.07 748.25 776.94 870.89 889.52 909.58 938.51 964.57 1007.34 1040.37 1050.11 1108.30 1119.53 1181.60 1200.84 1213.13 1257.22 1275.67 1320.33 1326.49 1340.09 1341.19 1364.90 1371.02 1385.55 1413.35 1427.60 1466.38 1470.10 1503.74 1525.71 1545.99 1611.03 1611.96 1688.79 1719.09 1737.13 1738.25 1755.71 1773.12 1785.67 1809.52 1851.16 1885.85 1892.14 1939.45 1947.53 1957.56 1973.05 2005.84 2164.53 2227.59 2372.87 2379.22 2389.89 2596.61 2679.01 4494.41 4505.19 4565.12 4569.13 4586.15 4602.39 4619.23 4653.99 4663.08 4669.13 4686.80 Zero-point correction= 0.225470 (Hartree/Particle) Thermal correction to Energy= 0.238447 Thermal correction to Enthalpy= 0.239391 Thermal correction to Gibbs Free Energy= 0.184903 Sum of electronic and zero-point Energies= -820.287297 Sum of electronic and thermal Energies= -820.274320 Sum of electronic and thermal Enthalpies= -820.273376 Sum of electronic and thermal Free Energies= -820.327865 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 149.628 52.855 114.681 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.341 Rotational 0.889 2.981 32.652 Vibrational 147.850 46.894 39.688 Vibration 1 0.595 1.980 5.134 Vibration 2 0.595 1.979 4.918 Vibration 3 0.601 1.960 3.784 Vibration 4 0.602 1.954 3.603 Vibration 5 0.617 1.906 2.712 Vibration 6 0.627 1.873 2.381 Vibration 7 0.646 1.815 1.985 Vibration 8 0.673 1.730 1.602 Vibration 9 0.681 1.707 1.521 Vibration 10 0.713 1.615 1.258 Vibration 11 0.764 1.475 0.971 Vibration 12 0.780 1.433 0.902 Vibration 13 0.794 1.398 0.848 Vibration 14 0.849 1.264 0.675 Vibration 15 0.875 1.206 0.610 Vibration 16 0.895 1.162 0.565 Vibration 17 0.964 1.021 0.441 Vibration 18 0.978 0.993 0.419 Q Log10(Q) Ln(Q) Total Bot 0.892904D-85 -85.049195 -195.833009 Total V=0 0.457004D+19 18.659920 42.966053 Vib (Bot) 0.198887D-99 -99.701393 -229.570941 Vib (Bot) 1 0.485378D+01 0.686080 1.579757 Vib (Bot) 2 0.435134D+01 0.638623 1.470484 Vib (Bot) 3 0.243588D+01 0.386657 0.890310 Vib (Bot) 4 0.221746D+01 0.345856 0.796363 Vib (Bot) 5 0.138156D+01 0.140371 0.323216 Vib (Bot) 6 0.114960D+01 0.060548 0.139416 Vib (Bot) 7 0.913478D+00 -0.039302 -0.090496 Vib (Bot) 8 0.718588D+00 -0.143520 -0.330467 Vib (Bot) 9 0.680956D+00 -0.166881 -0.384257 Vib (Bot) 10 0.565296D+00 -0.247724 -0.570406 Vib (Bot) 11 0.449006D+00 -0.347747 -0.800718 Vib (Bot) 12 0.421884D+00 -0.374807 -0.863025 Vib (Bot) 13 0.401004D+00 -0.396852 -0.913785 Vib (Bot) 14 0.334931D+00 -0.475045 -1.093831 Vib (Bot) 15 0.310356D+00 -0.508140 -1.170037 Vib (Bot) 16 0.293396D+00 -0.532546 -1.226231 Vib (Bot) 17 0.245344D+00 -0.610225 -1.405095 Vib (Bot) 18 0.236980D+00 -0.625289 -1.439781 Vib (V=0) 0.101794D+05 4.007722 9.228121 Vib (V=0) 1 0.537946D+01 0.730739 1.682588 Vib (V=0) 2 0.487997D+01 0.688418 1.585140 Vib (V=0) 3 0.298667D+01 0.475187 1.094159 Vib (V=0) 4 0.277313D+01 0.442971 1.019978 Vib (V=0) 5 0.196926D+01 0.294303 0.677657 Vib (V=0) 6 0.175363D+01 0.243938 0.561687 Vib (V=0) 7 0.154137D+01 0.187906 0.432668 Vib (V=0) 8 0.137543D+01 0.138437 0.318763 Vib (V=0) 9 0.134481D+01 0.128660 0.296252 Vib (V=0) 10 0.125469D+01 0.098537 0.226890 Vib (V=0) 11 0.117202D+01 0.068934 0.158726 Vib (V=0) 12 0.115421D+01 0.062283 0.143413 Vib (V=0) 13 0.114094D+01 0.057263 0.131852 Vib (V=0) 14 0.110181D+01 0.042108 0.096957 Vib (V=0) 15 0.108849D+01 0.036824 0.084791 Vib (V=0) 16 0.107973D+01 0.033313 0.076707 Vib (V=0) 17 0.105695D+01 0.024055 0.055388 Vib (V=0) 18 0.105332D+01 0.022559 0.051944 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.147123D+09 8.167679 18.806776 Rotational 0.305154D+07 6.484519 14.931156 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005553 0.000030473 -0.000015394 2 6 0.000014198 -0.000013077 -0.000011944 3 7 -0.000008552 0.000019402 0.000024230 4 6 -0.000008269 -0.000007421 -0.000020869 5 8 0.000032427 0.000000696 0.000007988 6 6 -0.000014909 0.000016314 0.000010735 7 1 0.000004409 -0.000006226 -0.000009510 8 6 -0.000034506 -0.000028078 0.000014071 9 1 0.000004383 0.000010254 -0.000002177 10 8 0.000020570 0.000018410 0.000027648 11 6 0.000025801 -0.000020033 -0.000014909 12 1 -0.000003562 0.000004106 0.000006092 13 6 -0.000013558 -0.000015991 -0.000004316 14 1 -0.000002232 -0.000004496 -0.000005509 15 6 0.000006100 0.000015092 -0.000018805 16 1 0.000002074 -0.000001382 -0.000004168 17 6 -0.000009146 -0.000012270 -0.000030666 18 6 0.000008560 0.000001906 0.000002608 19 6 0.000002034 0.000001976 0.000006732 20 6 -0.000000697 0.000001416 -0.000004148 21 6 0.000003250 -0.000000079 0.000002268 22 6 -0.000005400 -0.000001115 0.000009886 23 1 -0.000000098 -0.000000959 -0.000000358 24 1 -0.000002148 -0.000002611 0.000002627 25 1 0.000000557 -0.000000534 0.000005398 26 1 0.000002721 0.000002481 0.000000574 27 1 -0.000001043 0.000001939 0.000000417 28 8 -0.000026564 0.000001726 0.000024607 29 1 -0.000001953 -0.000011917 -0.000003108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034506 RMS 0.000012925 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000035947 RMS 0.000006232 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00379 0.00557 0.00633 0.00969 0.01011 Eigenvalues --- 0.01142 0.01685 0.01702 0.01705 0.01783 Eigenvalues --- 0.02264 0.02292 0.02349 0.02470 0.02713 Eigenvalues --- 0.02796 0.02819 0.02917 0.03033 0.03238 Eigenvalues --- 0.03998 0.04012 0.04063 0.04354 0.05030 Eigenvalues --- 0.05362 0.05874 0.05888 0.08025 0.08776 Eigenvalues --- 0.09344 0.09868 0.10801 0.11065 0.11656 Eigenvalues --- 0.11937 0.12454 0.12518 0.12956 0.12984 Eigenvalues --- 0.15434 0.17257 0.17697 0.18242 0.18852 Eigenvalues --- 0.18920 0.19517 0.20598 0.20711 0.21096 Eigenvalues --- 0.22732 0.22770 0.22992 0.24850 0.25363 Eigenvalues --- 0.25700 0.29581 0.29641 0.30303 0.32835 Eigenvalues --- 0.34543 0.34696 0.35579 0.35651 0.35788 Eigenvalues --- 0.35951 0.36141 0.36294 0.36775 0.37022 Eigenvalues --- 0.37161 0.38295 0.38495 0.42330 0.44494 Eigenvalues --- 0.47480 0.47676 0.51787 0.53539 0.86780 Eigenvalues --- 0.87779 Angle between quadratic step and forces= 74.40 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00050398 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87619 0.00002 0.00000 0.00007 0.00007 2.87625 R2 2.91398 -0.00001 0.00000 -0.00003 -0.00003 2.91395 R3 2.97750 -0.00002 0.00000 -0.00014 -0.00014 2.97736 R4 2.06382 0.00001 0.00000 0.00004 0.00004 2.06386 R5 2.66047 0.00001 0.00000 0.00001 0.00001 2.66048 R6 2.28952 0.00004 0.00000 0.00004 0.00004 2.28956 R7 2.65915 0.00002 0.00000 0.00010 0.00010 2.65925 R8 2.70670 -0.00001 0.00000 -0.00003 -0.00003 2.70667 R9 2.28995 0.00003 0.00000 0.00003 0.00003 2.28998 R10 2.87702 0.00001 0.00000 -0.00002 -0.00002 2.87700 R11 2.06382 0.00001 0.00000 0.00003 0.00003 2.06385 R12 2.97609 -0.00001 0.00000 -0.00001 -0.00001 2.97607 R13 2.05832 0.00001 0.00000 0.00003 0.00003 2.05835 R14 2.71489 -0.00000 0.00000 -0.00003 -0.00003 2.71486 R15 2.87991 0.00001 0.00000 0.00006 0.00006 2.87997 R16 2.71447 0.00001 0.00000 0.00006 0.00006 2.71453 R17 2.05823 0.00001 0.00000 0.00002 0.00002 2.05826 R18 2.88045 0.00001 0.00000 0.00004 0.00004 2.88048 R19 2.04763 0.00001 0.00000 0.00001 0.00001 2.04764 R20 2.52557 0.00000 0.00000 0.00001 0.00001 2.52558 R21 2.04762 0.00000 0.00000 0.00001 0.00001 2.04763 R22 2.64275 0.00002 0.00000 0.00005 0.00005 2.64280 R23 2.64272 0.00001 0.00000 0.00004 0.00004 2.64277 R24 2.63446 0.00001 0.00000 0.00001 0.00001 2.63447 R25 2.04636 0.00000 0.00000 -0.00001 -0.00001 2.04635 R26 2.63758 0.00000 0.00000 -0.00000 -0.00000 2.63758 R27 2.05299 0.00000 0.00000 0.00001 0.00001 2.05300 R28 2.63744 0.00000 0.00000 0.00000 0.00000 2.63744 R29 2.05314 0.00001 0.00000 0.00001 0.00001 2.05316 R30 2.63451 0.00001 0.00000 0.00001 0.00001 2.63452 R31 2.05301 0.00000 0.00000 0.00001 0.00001 2.05302 R32 2.04690 0.00000 0.00000 -0.00001 -0.00001 2.04690 A1 1.83668 0.00000 0.00000 -0.00001 -0.00001 1.83667 A2 1.94710 0.00000 0.00000 0.00001 0.00001 1.94710 A3 1.91508 -0.00000 0.00000 -0.00004 -0.00004 1.91504 A4 1.76204 0.00000 0.00000 0.00003 0.00003 1.76207 A5 2.02873 -0.00000 0.00000 -0.00007 -0.00007 2.02866 A6 1.96679 -0.00000 0.00000 0.00007 0.00007 1.96686 A7 1.89403 -0.00000 0.00000 0.00000 0.00000 1.89403 A8 2.20006 0.00001 0.00000 -0.00001 -0.00001 2.20005 A9 2.18906 -0.00000 0.00000 0.00000 0.00000 2.18907 A10 1.96360 -0.00000 0.00000 -0.00002 -0.00002 1.96358 A11 2.15759 0.00001 0.00000 0.00006 0.00006 2.15765 A12 2.16109 -0.00000 0.00000 -0.00002 -0.00002 2.16107 A13 2.18979 -0.00000 0.00000 -0.00002 -0.00002 2.18977 A14 1.89456 -0.00000 0.00000 -0.00001 -0.00001 1.89455 A15 2.19875 0.00001 0.00000 0.00003 0.00003 2.19878 A16 1.83575 0.00000 0.00000 0.00004 0.00004 1.83579 A17 2.02950 -0.00000 0.00000 0.00000 0.00000 2.02950 A18 1.76311 -0.00000 0.00000 -0.00004 -0.00004 1.76307 A19 1.91566 -0.00000 0.00000 -0.00003 -0.00003 1.91563 A20 1.94175 0.00000 0.00000 0.00014 0.00014 1.94188 A21 1.97004 0.00000 0.00000 -0.00008 -0.00008 1.96996 A22 2.00903 0.00000 0.00000 0.00006 0.00006 2.00909 A23 1.75198 0.00000 0.00000 0.00006 0.00006 1.75204 A24 1.86243 0.00000 0.00000 -0.00001 -0.00001 1.86242 A25 1.94072 -0.00001 0.00000 -0.00005 -0.00005 1.94067 A26 2.07548 -0.00001 0.00000 -0.00008 -0.00008 2.07539 A27 1.78440 0.00001 0.00000 0.00005 0.00005 1.78444 A28 1.68325 -0.00001 0.00000 -0.00007 -0.00007 1.68317 A29 1.75494 0.00000 0.00000 -0.00004 -0.00004 1.75490 A30 2.01041 -0.00000 0.00000 -0.00001 -0.00001 2.01040 A31 1.85862 0.00000 0.00000 0.00004 0.00004 1.85866 A32 1.94048 -0.00000 0.00000 -0.00006 -0.00006 1.94043 A33 1.78397 0.00001 0.00000 0.00007 0.00007 1.78404 A34 2.07587 -0.00000 0.00000 -0.00000 -0.00000 2.07587 A35 2.19015 0.00001 0.00000 0.00002 0.00002 2.19017 A36 1.83834 -0.00000 0.00000 -0.00002 -0.00002 1.83832 A37 2.24999 -0.00000 0.00000 -0.00000 -0.00000 2.24999 A38 1.83850 -0.00000 0.00000 -0.00004 -0.00004 1.83846 A39 2.19024 0.00000 0.00000 -0.00000 -0.00000 2.19023 A40 2.24990 0.00000 0.00000 0.00002 0.00002 2.24992 A41 2.09258 -0.00000 0.00000 -0.00001 -0.00001 2.09257 A42 2.08854 0.00001 0.00000 0.00007 0.00007 2.08862 A43 2.10206 -0.00001 0.00000 -0.00006 -0.00006 2.10200 A44 2.08517 0.00000 0.00000 0.00004 0.00004 2.08521 A45 2.09375 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A46 2.10421 -0.00000 0.00000 -0.00003 -0.00003 2.10418 A47 2.10240 -0.00000 0.00000 -0.00000 -0.00000 2.10240 A48 2.08300 -0.00000 0.00000 -0.00001 -0.00001 2.08299 A49 2.09777 0.00000 0.00000 0.00002 0.00002 2.09779 A50 2.08910 0.00000 0.00000 -0.00001 -0.00001 2.08909 A51 2.09705 0.00000 0.00000 0.00002 0.00002 2.09707 A52 2.09703 -0.00000 0.00000 -0.00000 -0.00000 2.09703 A53 2.10158 0.00000 0.00000 0.00002 0.00002 2.10160 A54 2.09806 -0.00000 0.00000 -0.00000 -0.00000 2.09806 A55 2.08354 -0.00000 0.00000 -0.00002 -0.00002 2.08352 A56 2.08600 0.00000 0.00000 0.00002 0.00002 2.08602 A57 2.09387 -0.00000 0.00000 0.00001 0.00001 2.09388 A58 2.10322 -0.00000 0.00000 -0.00002 -0.00002 2.10320 D1 0.00466 0.00000 0.00000 -0.00016 -0.00016 0.00450 D2 3.13853 -0.00000 0.00000 -0.00020 -0.00020 3.13833 D3 -1.89127 -0.00000 0.00000 -0.00019 -0.00019 -1.89145 D4 1.24261 -0.00000 0.00000 -0.00023 -0.00023 1.24237 D5 2.19960 -0.00000 0.00000 -0.00026 -0.00026 2.19933 D6 -0.94971 -0.00000 0.00000 -0.00031 -0.00031 -0.95002 D7 -0.01250 0.00000 0.00000 0.00033 0.00033 -0.01218 D8 2.11062 0.00000 0.00000 0.00031 0.00031 2.11094 D9 -2.03389 -0.00000 0.00000 0.00018 0.00018 -2.03371 D10 2.01463 0.00000 0.00000 0.00034 0.00034 2.01497 D11 -2.14543 0.00000 0.00000 0.00033 0.00033 -2.14510 D12 -0.00676 0.00000 0.00000 0.00020 0.00020 -0.00656 D13 -2.13510 0.00000 0.00000 0.00042 0.00042 -2.13468 D14 -0.01197 0.00000 0.00000 0.00041 0.00041 -0.01156 D15 2.12670 0.00000 0.00000 0.00028 0.00028 2.12697 D16 1.31997 -0.00000 0.00000 -0.00019 -0.00019 1.31978 D17 -0.76723 0.00000 0.00000 -0.00009 -0.00009 -0.76732 D18 -3.10907 0.00001 0.00000 -0.00011 -0.00011 -3.10919 D19 -0.62368 -0.00001 0.00000 -0.00020 -0.00020 -0.62388 D20 -2.71088 -0.00000 0.00000 -0.00010 -0.00010 -2.71098 D21 1.23046 0.00000 0.00000 -0.00012 -0.00012 1.23034 D22 -2.79978 -0.00001 0.00000 -0.00018 -0.00018 -2.79996 D23 1.39621 0.00000 0.00000 -0.00008 -0.00008 1.39612 D24 -0.94564 0.00001 0.00000 -0.00010 -0.00010 -0.94574 D25 0.00604 -0.00000 0.00000 -0.00009 -0.00009 0.00595 D26 3.10346 0.00000 0.00000 0.00041 0.00041 3.10386 D27 -3.12789 -0.00000 0.00000 -0.00005 -0.00005 -3.12794 D28 -0.03048 0.00000 0.00000 0.00045 0.00045 -0.03003 D29 3.11400 0.00000 0.00000 0.00033 0.00033 3.11433 D30 -0.01443 0.00000 0.00000 0.00031 0.00031 -0.01412 D31 0.01669 -0.00000 0.00000 -0.00017 -0.00017 0.01652 D32 -3.11174 -0.00000 0.00000 -0.00019 -0.00019 -3.11193 D33 -2.34211 -0.00000 0.00000 -0.00088 -0.00088 -2.34299 D34 0.79855 -0.00000 0.00000 -0.00086 -0.00086 0.79768 D35 0.75035 -0.00000 0.00000 -0.00032 -0.00032 0.75003 D36 -2.39218 -0.00000 0.00000 -0.00031 -0.00031 -2.39248 D37 0.01644 -0.00000 0.00000 -0.00039 -0.00039 0.01605 D38 -2.17920 -0.00000 0.00000 -0.00040 -0.00040 -2.17960 D39 1.91089 -0.00000 0.00000 -0.00037 -0.00037 1.91053 D40 -3.11191 -0.00000 0.00000 -0.00041 -0.00041 -3.11232 D41 0.97564 -0.00000 0.00000 -0.00042 -0.00042 0.97523 D42 -1.21745 -0.00000 0.00000 -0.00039 -0.00039 -1.21784 D43 2.72004 0.00000 0.00000 -0.00011 -0.00011 2.71993 D44 0.63513 0.00001 0.00000 -0.00011 -0.00011 0.63502 D45 -1.21946 -0.00000 0.00000 -0.00018 -0.00018 -1.21964 D46 0.77884 -0.00000 0.00000 -0.00018 -0.00018 0.77866 D47 -1.30607 0.00000 0.00000 -0.00018 -0.00018 -1.30626 D48 3.12252 -0.00001 0.00000 -0.00025 -0.00025 3.12227 D49 -1.38370 -0.00000 0.00000 -0.00018 -0.00018 -1.38388 D50 2.81458 0.00001 0.00000 -0.00018 -0.00018 2.81439 D51 0.95998 -0.00001 0.00000 -0.00025 -0.00025 0.95973 D52 -1.05177 -0.00001 0.00000 0.00002 0.00002 -1.05175 D53 3.09761 -0.00001 0.00000 -0.00005 -0.00005 3.09755 D54 0.86471 0.00000 0.00000 0.00004 0.00004 0.86475 D55 1.27879 -0.00000 0.00000 -0.00009 -0.00009 1.27870 D56 -1.76781 0.00000 0.00000 0.00007 0.00007 -1.76774 D57 -2.69673 -0.00000 0.00000 -0.00009 -0.00009 -2.69682 D58 0.53985 0.00000 0.00000 0.00007 0.00007 0.53992 D59 -0.55257 -0.00001 0.00000 -0.00017 -0.00017 -0.55274 D60 2.68401 -0.00000 0.00000 -0.00001 -0.00001 2.68400 D61 1.04792 0.00001 0.00000 0.00009 0.00009 1.04801 D62 -3.09825 0.00000 0.00000 0.00003 0.00003 -3.09822 D63 -0.86528 0.00000 0.00000 0.00004 0.00004 -0.86524 D64 1.76649 -0.00001 0.00000 -0.00008 -0.00008 1.76642 D65 -1.27854 -0.00001 0.00000 -0.00012 -0.00012 -1.27866 D66 -2.68343 -0.00000 0.00000 -0.00008 -0.00008 -2.68351 D67 0.55472 -0.00000 0.00000 -0.00012 -0.00012 0.55460 D68 -0.53967 0.00000 0.00000 -0.00009 -0.00009 -0.53977 D69 2.69848 -0.00000 0.00000 -0.00014 -0.00014 2.69834 D70 -0.00121 0.00000 0.00000 0.00016 0.00016 -0.00106 D71 3.04097 -0.00000 0.00000 -0.00001 -0.00001 3.04096 D72 -3.04174 0.00000 0.00000 0.00011 0.00011 -3.04163 D73 0.00045 -0.00000 0.00000 -0.00006 -0.00006 0.00039 D74 -3.13732 0.00000 0.00000 0.00003 0.00003 -3.13729 D75 -0.00695 0.00000 0.00000 0.00007 0.00007 -0.00688 D76 0.00521 0.00000 0.00000 0.00002 0.00002 0.00523 D77 3.13559 0.00000 0.00000 0.00005 0.00005 3.13564 D78 -3.13730 -0.00000 0.00000 -0.00005 -0.00005 -3.13735 D79 -0.00986 0.00000 0.00000 -0.00003 -0.00003 -0.00990 D80 0.00335 -0.00000 0.00000 -0.00003 -0.00003 0.00332 D81 3.13079 0.00000 0.00000 -0.00002 -0.00002 3.13077 D82 -0.00877 0.00000 0.00000 0.00001 0.00001 -0.00876 D83 3.13705 -0.00000 0.00000 -0.00001 -0.00001 3.13705 D84 -3.13908 -0.00000 0.00000 -0.00003 -0.00003 -3.13911 D85 0.00674 -0.00000 0.00000 -0.00004 -0.00004 0.00670 D86 0.00373 -0.00000 0.00000 -0.00001 -0.00001 0.00372 D87 -3.13729 -0.00000 0.00000 -0.00001 -0.00001 -3.13729 D88 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D89 0.00004 0.00000 0.00000 0.00000 0.00000 0.00005 D90 0.00497 -0.00000 0.00000 -0.00001 -0.00001 0.00496 D91 -3.13960 0.00000 0.00000 0.00002 0.00002 -3.13958 D92 -3.13720 -0.00000 0.00000 -0.00001 -0.00001 -3.13721 D93 0.00142 0.00000 0.00000 0.00001 0.00001 0.00143 D94 -0.00847 0.00000 0.00000 0.00003 0.00003 -0.00844 D95 -3.13583 -0.00000 0.00000 0.00001 0.00001 -3.13581 D96 3.13608 0.00000 0.00000 0.00001 0.00001 3.13608 D97 0.00871 -0.00000 0.00000 -0.00001 -0.00001 0.00870 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001857 0.001800 NO RMS Displacement 0.000504 0.001200 YES Predicted change in Energy=-2.662282D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.522 -DE/DX = 0.0 ! ! R2 R(1,6) 1.542 -DE/DX = 0.0 ! ! R3 R(1,11) 1.5756 -DE/DX = 0.0 ! ! R4 R(1,29) 1.0921 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4079 -DE/DX = 0.0 ! ! R6 R(2,28) 1.2116 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4072 -DE/DX = 0.0 ! ! R8 R(3,17) 1.4323 -DE/DX = 0.0 ! ! R9 R(4,5) 1.2118 -DE/DX = 0.0 ! ! R10 R(4,6) 1.5224 -DE/DX = 0.0 ! ! R11 R(6,7) 1.0921 -DE/DX = 0.0 ! ! R12 R(6,8) 1.5749 -DE/DX = 0.0 ! ! R13 R(8,9) 1.0892 -DE/DX = 0.0 ! ! R14 R(8,10) 1.4366 -DE/DX = 0.0 ! ! R15 R(8,15) 1.524 -DE/DX = 0.0 ! ! R16 R(10,11) 1.4365 -DE/DX = 0.0 ! ! R17 R(11,12) 1.0892 -DE/DX = 0.0 ! ! R18 R(11,13) 1.5243 -DE/DX = 0.0 ! ! R19 R(13,14) 1.0836 -DE/DX = 0.0 ! ! R20 R(13,15) 1.3365 -DE/DX = 0.0 ! ! R21 R(15,16) 1.0836 -DE/DX = 0.0 ! ! R22 R(17,18) 1.3985 -DE/DX = 0.0 ! ! R23 R(17,22) 1.3985 -DE/DX = 0.0 ! ! R24 R(18,19) 1.3941 -DE/DX = 0.0 ! ! R25 R(18,27) 1.0829 -DE/DX = 0.0 ! ! R26 R(19,20) 1.3957 -DE/DX = 0.0 ! ! R27 R(19,26) 1.0864 -DE/DX = 0.0 ! ! R28 R(20,21) 1.3957 -DE/DX = 0.0 ! ! R29 R(20,25) 1.0865 -DE/DX = 0.0 ! ! R30 R(21,22) 1.3941 -DE/DX = 0.0 ! ! R31 R(21,24) 1.0864 -DE/DX = 0.0 ! ! R32 R(22,23) 1.0832 -DE/DX = 0.0 ! ! A1 A(2,1,6) 105.2336 -DE/DX = 0.0 ! ! A2 A(2,1,11) 111.5608 -DE/DX = 0.0 ! ! A3 A(2,1,29) 109.7239 -DE/DX = 0.0 ! ! A4 A(6,1,11) 100.9589 -DE/DX = 0.0 ! ! A5 A(6,1,29) 116.2337 -DE/DX = 0.0 ! ! A6 A(11,1,29) 112.6929 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.5202 -DE/DX = 0.0 ! ! A8 A(1,2,28) 126.0538 -DE/DX = 0.0 ! ! A9 A(3,2,28) 125.4244 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.5051 -DE/DX = 0.0 ! ! A11 A(2,3,17) 123.6244 -DE/DX = 0.0 ! ! A12 A(4,3,17) 123.8199 -DE/DX = 0.0 ! ! A13 A(3,4,5) 125.4646 -DE/DX = 0.0 ! ! A14 A(3,4,6) 108.55 -DE/DX = 0.0 ! ! A15 A(5,4,6) 125.9807 -DE/DX = 0.0 ! ! A16 A(1,6,4) 105.1831 -DE/DX = 0.0 ! ! A17 A(1,6,7) 116.2818 -DE/DX = 0.0 ! ! A18 A(1,6,8) 101.0164 -DE/DX = 0.0 ! ! A19 A(4,6,7) 109.7575 -DE/DX = 0.0 ! ! A20 A(4,6,8) 111.2617 -DE/DX = 0.0 ! ! A21 A(7,6,8) 112.8701 -DE/DX = 0.0 ! ! A22 A(6,8,9) 115.1121 -DE/DX = 0.0 ! ! A23 A(6,8,10) 100.3844 -DE/DX = 0.0 ! ! A24 A(6,8,15) 106.7089 -DE/DX = 0.0 ! ! A25 A(9,8,10) 111.1921 -DE/DX = 0.0 ! ! A26 A(9,8,15) 118.9113 -DE/DX = 0.0 ! ! A27 A(10,8,15) 102.241 -DE/DX = 0.0 ! ! A28 A(8,10,11) 96.4388 -DE/DX = 0.0 ! ! A29 A(1,11,10) 100.5484 -DE/DX = 0.0 ! ! A30 A(1,11,12) 115.1874 -DE/DX = 0.0 ! ! A31 A(1,11,13) 106.4932 -DE/DX = 0.0 ! ! A32 A(10,11,12) 111.1784 -DE/DX = 0.0 ! ! A33 A(10,11,13) 102.2182 -DE/DX = 0.0 ! ! A34 A(12,11,13) 118.9384 -DE/DX = 0.0 ! ! A35 A(11,13,14) 125.4877 -DE/DX = 0.0 ! ! A36 A(11,13,15) 105.3278 -DE/DX = 0.0 ! ! A37 A(14,13,15) 128.9148 -DE/DX = 0.0 ! ! A38 A(8,15,13) 105.3359 -DE/DX = 0.0 ! ! A39 A(8,15,16) 125.4912 -DE/DX = 0.0 ! ! A40 A(13,15,16) 128.9108 -DE/DX = 0.0 ! ! A41 A(3,17,18) 119.8954 -DE/DX = 0.0 ! ! A42 A(3,17,22) 119.6689 -DE/DX = 0.0 ! ! A43 A(18,17,22) 120.4356 -DE/DX = 0.0 ! ! A44 A(17,18,19) 119.4738 -DE/DX = 0.0 ! ! A45 A(17,18,27) 119.9626 -DE/DX = 0.0 ! ! A46 A(19,18,27) 120.5605 -DE/DX = 0.0 ! ! A47 A(18,19,20) 120.4587 -DE/DX = 0.0 ! ! A48 A(18,19,26) 119.3463 -DE/DX = 0.0 ! ! A49 A(20,19,26) 120.1945 -DE/DX = 0.0 ! ! A50 A(19,20,21) 119.696 -DE/DX = 0.0 ! ! A51 A(19,20,25) 120.1533 -DE/DX = 0.0 ! ! A52 A(21,20,25) 120.1508 -DE/DX = 0.0 ! ! A53 A(20,21,22) 120.4128 -DE/DX = 0.0 ! ! A54 A(20,21,24) 120.2102 -DE/DX = 0.0 ! ! A55 A(22,21,24) 119.3767 -DE/DX = 0.0 ! ! A56 A(17,22,21) 119.5203 -DE/DX = 0.0 ! ! A57 A(17,22,23) 119.9704 -DE/DX = 0.0 ! ! A58 A(21,22,23) 120.5042 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.2577 -DE/DX = 0.0 ! ! D2 D(6,1,2,28) 179.8129 -DE/DX = 0.0 ! ! D3 D(11,1,2,3) -108.3724 -DE/DX = 0.0 ! ! D4 D(11,1,2,28) 71.1828 -DE/DX = 0.0 ! ! D5 D(29,1,2,3) 126.0126 -DE/DX = 0.0 ! ! D6 D(29,1,2,28) -54.4322 -DE/DX = 0.0 ! ! D7 D(2,1,6,4) -0.6978 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) 120.9479 -DE/DX = 0.0 ! ! D9 D(2,1,6,8) -116.5231 -DE/DX = 0.0 ! ! D10 D(11,1,6,4) 115.4494 -DE/DX = 0.0 ! ! D11 D(11,1,6,7) -122.905 -DE/DX = 0.0 ! ! D12 D(11,1,6,8) -0.376 -DE/DX = 0.0 ! ! D13 D(29,1,6,4) -122.3082 -DE/DX = 0.0 ! ! D14 D(29,1,6,7) -0.6626 -DE/DX = 0.0 ! ! D15 D(29,1,6,8) 121.8664 -DE/DX = 0.0 ! ! D16 D(2,1,11,10) 75.6178 -DE/DX = 0.0 ! ! D17 D(2,1,11,12) -43.9643 -DE/DX = 0.0 ! ! D18 D(2,1,11,13) -178.1432 -DE/DX = 0.0 ! ! D19 D(6,1,11,10) -35.7458 -DE/DX = 0.0 ! ! D20 D(6,1,11,12) -155.3278 -DE/DX = 0.0 ! ! D21 D(6,1,11,13) 70.4932 -DE/DX = 0.0 ! ! D22 D(29,1,11,10) -160.426 -DE/DX = 0.0 ! ! D23 D(29,1,11,12) 79.992 -DE/DX = 0.0 ! ! D24 D(29,1,11,13) -54.1869 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) 0.3409 -DE/DX = 0.0 ! ! D26 D(1,2,3,17) 177.8382 -DE/DX = 0.0 ! ! D27 D(28,2,3,4) -179.2178 -DE/DX = 0.0 ! ! D28 D(28,2,3,17) -1.7205 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) 178.438 -DE/DX = 0.0 ! ! D30 D(2,3,4,6) -0.8089 -DE/DX = 0.0 ! ! D31 D(17,3,4,5) 0.9464 -DE/DX = 0.0 ! ! D32 D(17,3,4,6) -178.3005 -DE/DX = 0.0 ! ! D33 D(2,3,17,18) -134.2434 -DE/DX = 0.0 ! ! D34 D(2,3,17,22) 45.7039 -DE/DX = 0.0 ! ! D35 D(4,3,17,18) 42.9735 -DE/DX = 0.0 ! ! D36 D(4,3,17,22) -137.0793 -DE/DX = 0.0 ! ! D37 D(3,4,6,1) 0.9194 -DE/DX = 0.0 ! ! D38 D(3,4,6,7) -124.8817 -DE/DX = 0.0 ! ! D39 D(3,4,6,8) 109.465 -DE/DX = 0.0 ! ! D40 D(5,4,6,1) -178.3226 -DE/DX = 0.0 ! ! D41 D(5,4,6,7) 55.8763 -DE/DX = 0.0 ! ! D42 D(5,4,6,8) -69.777 -DE/DX = 0.0 ! ! D43 D(1,6,8,9) 155.8407 -DE/DX = 0.0 ! ! D44 D(1,6,8,10) 36.3838 -DE/DX = 0.0 ! ! D45 D(1,6,8,15) -69.8803 -DE/DX = 0.0 ! ! D46 D(4,6,8,9) 44.6139 -DE/DX = 0.0 ! ! D47 D(4,6,8,10) -74.8429 -DE/DX = 0.0 ! ! D48 D(4,6,8,15) 178.8929 -DE/DX = 0.0 ! ! D49 D(7,6,8,9) -79.2903 -DE/DX = 0.0 ! ! D50 D(7,6,8,10) 161.2528 -DE/DX = 0.0 ! ! D51 D(7,6,8,15) 54.9887 -DE/DX = 0.0 ! ! D52 D(6,8,10,11) -60.2606 -DE/DX = 0.0 ! ! D53 D(9,8,10,11) 177.4767 -DE/DX = 0.0 ! ! D54 D(15,8,10,11) 49.5465 -DE/DX = 0.0 ! ! D55 D(6,8,15,13) 73.2641 -DE/DX = 0.0 ! ! D56 D(6,8,15,16) -101.2843 -DE/DX = 0.0 ! ! D57 D(9,8,15,13) -154.5164 -DE/DX = 0.0 ! ! D58 D(9,8,15,16) 30.9353 -DE/DX = 0.0 ! ! D59 D(10,8,15,13) -31.6697 -DE/DX = 0.0 ! ! D60 D(10,8,15,16) 153.782 -DE/DX = 0.0 ! ! D61 D(8,10,11,1) 60.0466 -DE/DX = 0.0 ! ! D62 D(8,10,11,12) -177.5147 -DE/DX = 0.0 ! ! D63 D(8,10,11,13) -49.5744 -DE/DX = 0.0 ! ! D64 D(1,11,13,14) 101.2082 -DE/DX = 0.0 ! ! D65 D(1,11,13,15) -73.2617 -DE/DX = 0.0 ! ! D66 D(10,11,13,14) -153.7538 -DE/DX = 0.0 ! ! D67 D(10,11,13,15) 31.7763 -DE/DX = 0.0 ! ! D68 D(12,11,13,14) -30.9263 -DE/DX = 0.0 ! ! D69 D(12,11,13,15) 154.6038 -DE/DX = 0.0 ! ! D70 D(11,13,15,8) -0.0605 -DE/DX = 0.0 ! ! D71 D(11,13,15,16) 174.2342 -DE/DX = 0.0 ! ! D72 D(14,13,15,8) -174.2726 -DE/DX = 0.0 ! ! D73 D(14,13,15,16) 0.0221 -DE/DX = 0.0 ! ! D74 D(3,17,18,19) -179.7534 -DE/DX = 0.0 ! ! D75 D(3,17,18,27) -0.394 -DE/DX = 0.0 ! ! D76 D(22,17,18,19) 0.2997 -DE/DX = 0.0 ! ! D77 D(22,17,18,27) 179.6591 -DE/DX = 0.0 ! ! D78 D(3,17,22,21) -179.757 -DE/DX = 0.0 ! ! D79 D(3,17,22,23) -0.567 -DE/DX = 0.0 ! ! D80 D(18,17,22,21) 0.19 -DE/DX = 0.0 ! ! D81 D(18,17,22,23) 179.38 -DE/DX = 0.0 ! ! D82 D(17,18,19,20) -0.5021 -DE/DX = 0.0 ! ! D83 D(17,18,19,26) 179.7395 -DE/DX = 0.0 ! ! D84 D(27,18,19,20) -179.8575 -DE/DX = 0.0 ! ! D85 D(27,18,19,26) 0.3841 -DE/DX = 0.0 ! ! D86 D(18,19,20,21) 0.213 -DE/DX = 0.0 ! ! D87 D(18,19,20,25) -179.7537 -DE/DX = 0.0 ! ! D88 D(26,19,20,21) 179.9693 -DE/DX = 0.0 ! ! D89 D(26,19,20,25) 0.0026 -DE/DX = 0.0 ! ! D90 D(19,20,21,22) 0.2843 -DE/DX = 0.0 ! ! D91 D(19,20,21,24) -179.8849 -DE/DX = 0.0 ! ! D92 D(25,20,21,22) -179.749 -DE/DX = 0.0 ! ! D93 D(25,20,21,24) 0.0819 -DE/DX = 0.0 ! ! D94 D(20,21,22,17) -0.4834 -DE/DX = 0.0 ! ! D95 D(20,21,22,23) -179.669 -DE/DX = 0.0 ! ! D96 D(24,21,22,17) 179.6843 -DE/DX = 0.0 ! ! D97 D(24,21,22,23) 0.4987 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.107390D+01 0.272959D+01 0.910493D+01 x -0.241256D+00 -0.613212D+00 -0.204546D+01 y -0.418006D+00 -0.106247D+01 -0.354400D+01 z -0.959340D+00 -0.243840D+01 -0.813363D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.145424D+03 0.215496D+02 0.239772D+02 aniso 0.997839D+02 0.147865D+02 0.164521D+02 xx 0.140409D+03 0.208065D+02 0.231503D+02 yx 0.199190D+02 0.295169D+01 0.328420D+01 yy 0.981542D+02 0.145450D+02 0.161834D+02 zx 0.158012D+02 0.234149D+01 0.260526D+01 zy -0.132611D+02 -0.196509D+01 -0.218646D+01 zz 0.197709D+03 0.292974D+02 0.325978D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.05700978 0.06699049 0.05198790 6 -0.60044517 1.21266802 -2.50293374 7 1.65155607 1.56924980 -3.87386665 6 3.80058386 0.77037339 -2.52680770 8 5.95345453 0.82668191 -3.30515922 6 2.95837615 -0.20374613 0.04593751 1 3.97281499 0.79859556 1.53777144 6 3.25426729 -3.15935140 0.23014456 1 5.02720763 -3.90689994 -0.50097429 8 1.15131983 -3.95724263 -1.29025553 6 -0.77731518 -2.78634482 0.21894993 1 -2.65304361 -3.19538125 -0.52311562 6 -0.10235195 -3.68169053 2.87220491 1 -1.41689923 -3.88270140 4.42923150 6 2.41265929 -3.91225021 2.87943249 1 3.65963648 -4.34881219 4.44378715 6 1.73073273 2.53633254 -6.40066632 6 3.24525913 1.35550237 -8.21614537 6 3.31723964 2.31661425 -10.66796855 6 1.87704890 4.42816163 -11.31915819 6 0.36181199 5.58825084 -9.49862190 6 0.28795517 4.65763606 -7.03506136 1 -0.89469048 5.54960112 -5.62241953 1 -0.76827518 7.23054888 -9.98914891 1 1.93446386 5.16477354 -13.23475313 1 4.50128922 1.40112566 -12.07319473 1 4.36468196 -0.27990487 -7.70632536 8 -2.70381727 1.72166582 -3.25036889 1 -0.74847156 1.22152652 1.56115707 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.107390D+01 0.272959D+01 0.910493D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.107390D+01 0.272959D+01 0.910493D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.145424D+03 0.215496D+02 0.239772D+02 aniso 0.997839D+02 0.147865D+02 0.164521D+02 xx 0.134234D+03 0.198915D+02 0.221322D+02 yx -0.213648D+02 -0.316593D+01 -0.352257D+01 yy 0.121700D+03 0.180341D+02 0.200657D+02 zx -0.112487D+02 -0.166688D+01 -0.185465D+01 zy -0.422194D+02 -0.625628D+01 -0.696105D+01 zz 0.180337D+03 0.267232D+02 0.297336D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\Freq\RB3LYP\6-31G(d)\C14H11N1O3\BESSELMAN\08-Apr- 2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d ) Freq\\C14H11O3N exo product (B3LYP/6-31G(d))\\0,1\C,0.0248209648,-0. 0447147133,-0.0175549132\C,0.0179188496,-0.0601429123,1.504363575\N,1. 3495535616,-0.0063972335,1.9581642806\C,2.2767905228,0.0525346217,0.90 13454528\O,3.4795801075,0.1328273859,1.0249533944\C,1.5133336222,0.017 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A SUCCESSFUL PURSUIT OF SCIENCE MAKES A MAN THE BENEFACTOR OF ALL MANKIND OF EVERY AGE. -- JOSEPH PRIESTLEY, "EXPERIMENTS AND OBSERVATIONS ON DIFFERENT KINDS OF AIR", 1774 Job cpu time: 0 days 0 hours 43 minutes 10.0 seconds. Elapsed time: 0 days 0 hours 43 minutes 32.3 seconds. File lengths (MBytes): RWF= 293 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Mon Apr 8 09:07:07 2024.